Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529829/Gau-7447.inp" -scrdir="/scratch/webmo-13362/529829/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7448. 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 8-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ----------------------------- C4H2Cl2 cis dichlorocummulene ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.0163 1.3089 0. C -0.0326 2.6178 0. C -0.04889 3.9267 0. H 0.88821 4.48341 0. Cl -1.58394 4.78765 0. Cl -1.51313 -0.89891 0. H 0.95068 -0.5332 0. 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(1,7) 1.76 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.309 estimate D2E/DX2 ! ! R5 R(3,4) 1.309 estimate D2E/DX2 ! ! R6 R(4,5) 1.09 estimate D2E/DX2 ! ! R7 R(4,6) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 L(1,2,3,7,-1) 180.0 estimate D2E/DX2 ! ! A8 L(2,3,4,6,-1) 180.0 estimate D2E/DX2 ! ! A9 L(1,2,3,7,-2) 180.0 estimate D2E/DX2 ! ! A10 L(2,3,4,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.016298 1.308899 0.000000 3 6 0 -0.032596 2.617797 0.000000 4 6 0 -0.048894 3.926696 0.000000 5 1 0 0.888215 4.483406 0.000000 6 17 0 -1.583937 4.787650 0.000000 7 17 0 -1.513130 -0.898909 0.000000 8 1 0 0.950680 -0.533205 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.618000 1.309000 0.000000 4 C 3.927000 2.618000 1.309000 0.000000 5 H 4.570543 3.300855 2.080479 1.090000 0.000000 6 Cl 5.042861 3.815652 2.667381 1.760000 2.490803 7 Cl 1.760000 2.667381 3.815653 5.042861 5.893707 8 H 1.090000 2.080479 3.300855 4.570543 5.017000 6 7 8 6 Cl 0.000000 7 Cl 5.687000 0.000000 8 H 5.893707 2.490803 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.963500 0.832250 2 6 0 0.000000 0.654500 0.832250 3 6 0 -0.000000 -0.654500 0.832250 4 6 0 -0.000000 -1.963500 0.832250 5 1 0 0.000000 -2.508500 1.776218 6 17 0 -0.000000 -2.843500 -0.691954 7 17 0 0.000000 2.843500 -0.691954 8 1 0 0.000000 2.508500 1.776218 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9329807 0.7421422 0.6703811 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 264.0355244423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.67D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=24932501. 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) = -1073.91346615 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56543-101.56543 -10.27688 -10.27688 -10.23972 Alpha occ. eigenvalues -- -10.23868 -9.48140 -9.48140 -7.24572 -7.24571 Alpha occ. eigenvalues -- -7.23563 -7.23563 -7.23502 -7.23502 -0.88840 Alpha occ. eigenvalues -- -0.88209 -0.79804 -0.74228 -0.65648 -0.53394 Alpha occ. eigenvalues -- -0.51192 -0.47088 -0.46449 -0.39811 -0.37176 Alpha occ. eigenvalues -- -0.32717 -0.32714 -0.31991 -0.28783 -0.24604 Alpha virt. eigenvalues -- -0.07113 -0.05354 0.02771 0.05520 0.12232 Alpha virt. eigenvalues -- 0.13679 0.18338 0.22207 0.29204 0.34448 Alpha virt. eigenvalues -- 0.37273 0.37391 0.39671 0.42467 0.42496 Alpha virt. eigenvalues -- 0.43646 0.44426 0.45870 0.46575 0.51172 Alpha virt. eigenvalues -- 0.55040 0.55972 0.62813 0.63387 0.70334 Alpha virt. eigenvalues -- 0.73396 0.76076 0.80292 0.81730 0.83742 Alpha virt. eigenvalues -- 0.85026 0.85127 0.85334 0.85596 0.86265 Alpha virt. eigenvalues -- 0.90378 0.93466 1.00435 1.02040 1.03001 Alpha virt. eigenvalues -- 1.07226 1.07364 1.11860 1.21772 1.25975 Alpha virt. eigenvalues -- 1.28832 1.46767 1.52602 1.61010 1.61368 Alpha virt. eigenvalues -- 1.62653 1.69824 1.79046 1.79721 1.95165 Alpha virt. eigenvalues -- 1.96481 2.08166 2.14433 2.18804 2.20216 Alpha virt. eigenvalues -- 2.29465 2.37174 2.80240 2.89920 2.96957 Alpha virt. eigenvalues -- 3.41988 3.99822 4.06422 4.22361 4.31622 Alpha virt. eigenvalues -- 4.34077 4.93182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.638635 0.632283 -0.286819 -0.004893 -0.000044 0.000077 2 C 0.632283 5.404952 0.013005 -0.286819 0.004868 -0.001182 3 C -0.286819 0.013005 5.404952 0.632283 -0.012887 -0.071973 4 C -0.004893 -0.286819 0.632283 5.638635 0.337842 0.238372 5 H -0.000044 0.004868 -0.012887 0.337842 0.496285 -0.041159 6 Cl 0.000077 -0.001182 -0.071973 0.238372 -0.041159 16.853204 7 Cl 0.238372 -0.071973 -0.001182 0.000077 -0.000005 0.000050 8 H 0.337842 -0.012887 0.004868 -0.000044 0.000011 -0.000005 7 8 1 C 0.238372 0.337842 2 C -0.071973 -0.012887 3 C -0.001182 0.004868 4 C 0.000077 -0.000044 5 H -0.000005 0.000011 6 Cl 0.000050 -0.000005 7 Cl 16.853204 -0.041159 8 H -0.041159 0.496285 Mulliken charges: 1 1 C -0.555454 2 C 0.317752 3 C 0.317752 4 C -0.555454 5 H 0.215087 6 Cl 0.022614 7 Cl 0.022614 8 H 0.215087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.340367 2 C 0.317752 3 C 0.317752 4 C -0.340367 6 Cl 0.022614 7 Cl 0.022614 Electronic spatial extent (au): = 1453.6953 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.1986 Tot= 2.1986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0284 YY= -47.0290 ZZ= -43.0787 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6497 YY= -0.6503 ZZ= 3.3000 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.7790 XYY= -0.0000 XXY= 0.0000 XXZ= -3.3224 XZZ= -0.0000 YZZ= -0.0000 YYZ= 10.5753 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.0487 YYYY= -1597.8422 ZZZZ= -211.0288 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -280.6597 XXZZ= -49.2019 YYZZ= -254.3748 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.640355244423D+02 E-N=-3.070489511984D+03 KE= 1.069469944771D+03 Symmetry A1 KE= 4.897397303774D+02 Symmetry A2 KE= 4.821341734342D+01 Symmetry B1 KE= 4.776356243098D+01 Symmetry B2 KE= 4.837532346193D+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 0.000043247 0.004048221 0.000000000 2 6 -0.000720962 0.061919119 -0.000000000 3 6 0.000821015 -0.061917874 -0.000000000 4 6 0.000144032 -0.004045889 0.000000000 5 1 -0.008716547 0.007866952 -0.000000000 6 17 0.008427316 0.003821580 -0.000000000 7 17 0.008519859 -0.003610559 -0.000000000 8 1 -0.008517961 -0.008081551 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061919119 RMS 0.018426381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054279439 RMS 0.013662447 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.03293 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.29539 0.29539 0.34813 0.34813 Eigenvalues --- 0.64754 0.64754 0.64754 RFO step: Lambda=-9.22031025D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07797456 RMS(Int)= 0.00301398 Iteration 2 RMS(Cart)= 0.00326210 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.00764 0.00000 0.01164 0.01164 2.48529 R2 3.32592 -0.00548 0.00000 -0.01799 -0.01799 3.30793 R3 2.05980 -0.00348 0.00000 -0.00973 -0.00973 2.05007 R4 2.47365 -0.05428 0.00000 -0.08265 -0.08265 2.39100 R5 2.47365 0.00764 0.00000 0.01164 0.01164 2.48529 R6 2.05980 -0.00348 0.00000 -0.00973 -0.00973 2.05007 R7 3.32592 -0.00548 0.00000 -0.01799 -0.01799 3.30793 A1 2.09440 0.00883 0.00000 0.03852 0.03852 2.13292 A2 2.09440 0.00714 0.00000 0.04900 0.04900 2.14339 A3 2.09440 -0.01597 0.00000 -0.08752 -0.08752 2.00687 A4 2.09440 0.00714 0.00000 0.04900 0.04900 2.14339 A5 2.09440 0.00883 0.00000 0.03852 0.03852 2.13292 A6 2.09440 -0.01597 0.00000 -0.08752 -0.08752 2.00687 A7 3.14159 0.00157 0.00000 0.03729 0.03729 3.17888 A8 3.14159 0.00157 0.00000 0.03729 0.03729 3.17888 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054279 0.000450 NO RMS Force 0.013662 0.000300 NO Maximum Displacement 0.173540 0.001800 NO RMS Displacement 0.077682 0.001200 NO Predicted change in Energy=-4.766014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004954 0.016562 0.000000 2 6 0 -0.070338 1.330095 0.000000 3 6 0 -0.086091 2.595262 -0.000000 4 6 0 -0.053434 3.910015 -0.000000 5 1 0 0.872697 4.474982 -0.000000 6 17 0 -1.510934 4.879483 -0.000000 7 17 0 -1.437863 -0.988896 0.000000 8 1 0 0.934957 -0.525169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315159 0.000000 3 C 2.579976 1.265265 0.000000 4 C 3.893755 2.579976 1.315159 0.000000 5 H 4.543982 3.283235 2.110124 1.084853 0.000000 6 Cl 5.090774 3.830598 2.692182 1.750479 2.417710 7 Cl 1.750479 2.692182 3.830598 5.090774 5.932340 8 H 1.084853 2.110124 3.283235 4.543982 5.000538 6 7 8 6 Cl 0.000000 7 Cl 5.868835 0.000000 8 H 5.932340 2.417710 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.946877 0.797715 2 6 0 0.000000 0.632633 0.748690 3 6 0 -0.000000 -0.632633 0.748690 4 6 0 -0.000000 -1.946877 0.797715 5 1 0 0.000000 -2.500269 1.730808 6 17 0 -0.000000 -2.934417 -0.647602 7 17 0 0.000000 2.934417 -0.647602 8 1 0 0.000000 2.500269 1.730808 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9075078 0.7064347 0.6484996 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 263.6759751693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.14D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/529829/Gau-7448.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) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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=24932501. 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) = -1073.91851996 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002130428 0.002238202 0.000000000 2 6 0.001733878 -0.002912010 -0.000000000 3 6 0.001660833 0.002954280 -0.000000000 4 6 -0.002074038 -0.002290554 0.000000000 5 1 -0.001766767 0.002072199 -0.000000000 6 17 0.002131450 0.001160948 -0.000000000 7 17 0.002159696 -0.001107516 -0.000000000 8 1 -0.001714623 -0.002115548 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954280 RMS 0.001691665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205111 RMS 0.002070901 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.05D-03 DEPred=-4.77D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5161D-01 Trust test= 1.06D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.03443 0.13927 0.16000 0.21070 Eigenvalues --- 0.22000 0.29391 0.29539 0.34782 0.34813 Eigenvalues --- 0.64558 0.64754 0.72245 RFO step: Lambda=-8.44535728D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06722. Iteration 1 RMS(Cart)= 0.11185136 RMS(Int)= 0.00468002 Iteration 2 RMS(Cart)= 0.00757762 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48529 0.00090 0.00078 0.00176 0.00254 2.48783 R2 3.30793 -0.00113 -0.00121 -0.00443 -0.00564 3.30229 R3 2.05007 -0.00043 -0.00065 -0.00151 -0.00217 2.04791 R4 2.39100 0.00390 -0.00556 0.00445 -0.00111 2.38990 R5 2.48529 0.00090 0.00078 0.00176 0.00254 2.48783 R6 2.05007 -0.00043 -0.00065 -0.00151 -0.00217 2.04791 R7 3.30793 -0.00113 -0.00121 -0.00443 -0.00564 3.30229 A1 2.13292 0.00290 0.00259 0.01465 0.01724 2.15016 A2 2.14339 0.00131 0.00329 0.01186 0.01515 2.15854 A3 2.00687 -0.00421 -0.00588 -0.02651 -0.03239 1.97448 A4 2.14339 0.00131 0.00329 0.01186 0.01515 2.15854 A5 2.13292 0.00290 0.00259 0.01465 0.01724 2.15016 A6 2.00687 -0.00421 -0.00588 -0.02651 -0.03239 1.97448 A7 3.17888 -0.00272 0.00251 -0.08732 -0.08482 3.09406 A8 3.17888 -0.00272 0.00251 -0.08732 -0.08482 3.09406 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.215588 0.001800 NO RMS Displacement 0.113872 0.001200 NO Predicted change in Energy=-4.532347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002437 0.016115 0.000000 2 6 0 0.043739 1.331809 0.000000 3 6 0 0.027993 2.596389 -0.000000 4 6 0 -0.050929 3.910525 -0.000000 5 1 0 0.813278 4.564407 -0.000000 6 17 0 -1.567974 4.777884 -0.000000 7 17 0 -1.497415 -0.888749 0.000000 8 1 0 0.877784 -0.616046 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316503 0.000000 3 C 2.580453 1.264678 0.000000 4 C 3.894711 2.580453 1.316503 0.000000 5 H 4.620861 3.322933 2.118908 1.083705 0.000000 6 Cl 5.012519 3.804347 2.702967 1.747495 2.390802 7 Cl 1.747495 2.702967 3.804347 5.012519 5.922518 8 H 1.083705 2.118908 3.322933 4.620861 5.180855 6 7 8 6 Cl 0.000000 7 Cl 5.667073 0.000000 8 H 5.922518 2.390802 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.947356 0.811885 2 6 0 0.000000 0.632339 0.874440 3 6 0 -0.000000 -0.632339 0.874440 4 6 0 -0.000000 -1.947356 0.811885 5 1 0 0.000000 -2.590428 1.684167 6 17 0 -0.000000 -2.833536 -0.694242 7 17 0 0.000000 2.833536 -0.694242 8 1 0 0.000000 2.590428 1.684167 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8840182 0.7479787 0.6746726 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 265.0804849021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.12D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/529829/Gau-7448.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) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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=24932501. 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) = -1073.91834706 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003872012 0.001310789 0.000000000 2 6 -0.003564510 -0.006198096 -0.000000000 3 6 -0.003717734 0.006107420 -0.000000000 4 6 0.003903450 -0.001213971 0.000000000 5 1 0.000188860 0.000349720 -0.000000000 6 17 -0.000435734 -0.000331522 -0.000000000 7 17 -0.000443854 0.000320569 -0.000000000 8 1 0.000197510 -0.000344909 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198096 RMS 0.002385556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006899871 RMS 0.002471609 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.73D-04 DEPred=-4.53D-04 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.33D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.09925 0.11805 0.16000 0.21577 Eigenvalues --- 0.22000 0.29339 0.29539 0.34800 0.34813 Eigenvalues --- 0.64754 0.64789 0.70363 RFO step: Lambda=-2.17594459D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.58139. Iteration 1 RMS(Cart)= 0.09012933 RMS(Int)= 0.00282048 Iteration 2 RMS(Cart)= 0.00443674 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00141 -0.00148 0.00048 -0.00100 2.48683 R2 3.30229 0.00021 0.00328 -0.00329 -0.00001 3.30228 R3 2.04791 0.00036 0.00126 -0.00078 0.00048 2.04839 R4 2.38990 0.00491 0.00064 0.00726 0.00790 2.39780 R5 2.48783 -0.00141 -0.00148 0.00048 -0.00100 2.48683 R6 2.04791 0.00036 0.00126 -0.00078 0.00048 2.04839 R7 3.30229 0.00021 0.00328 -0.00329 -0.00001 3.30228 A1 2.15016 -0.00122 -0.01003 0.00967 -0.00035 2.14981 A2 2.15854 0.00078 -0.00881 0.01139 0.00258 2.16112 A3 1.97448 0.00044 0.01883 -0.02106 -0.00223 1.97225 A4 2.15854 0.00078 -0.00881 0.01139 0.00258 2.16112 A5 2.15016 -0.00122 -0.01003 0.00967 -0.00035 2.14981 A6 1.97448 0.00044 0.01883 -0.02106 -0.00223 1.97225 A7 3.09406 0.00690 0.04931 0.01520 0.06451 3.15857 A8 3.09406 0.00690 0.04931 0.01520 0.06451 3.15857 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006900 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 0.185740 0.001800 NO RMS Displacement 0.091257 0.001200 NO Predicted change in Energy=-2.950987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005743 0.013216 0.000000 2 6 0 -0.044463 1.328619 0.000000 3 6 0 -0.060261 2.597381 0.000000 4 6 0 -0.054306 3.913341 -0.000000 5 1 0 0.848927 4.512627 -0.000000 6 17 0 -1.512618 4.876174 -0.000000 7 17 0 -1.439629 -0.985630 0.000000 8 1 0 0.912132 -0.563394 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315973 0.000000 3 C 2.584740 1.268860 0.000000 4 C 3.900427 2.584740 1.315973 0.000000 5 H 4.579865 3.306970 2.120092 1.083962 0.000000 6 Cl 5.091074 3.839352 2.702265 1.747490 2.389364 7 Cl 1.747490 2.702265 3.839352 5.091074 5.955528 8 H 1.083962 2.120092 3.306970 4.579865 5.076414 6 7 8 6 Cl 0.000000 7 Cl 5.862258 0.000000 8 H 5.955528 2.389364 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.950214 0.793633 2 6 0 0.000000 0.634430 0.771294 3 6 0 -0.000000 -0.634430 0.771294 4 6 0 -0.000000 -1.950214 0.793633 5 1 0 0.000000 -2.538207 1.704258 6 17 0 -0.000000 -2.931129 -0.652578 7 17 0 0.000000 2.931129 -0.652578 8 1 0 0.000000 2.538207 1.704258 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7928114 0.7070247 0.6482137 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 263.5401136787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.15D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/529829/Gau-7448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) Virtual (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=24932501. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1073.91877892 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053707 0.001284978 0.000000000 2 6 0.000278149 0.000363744 -0.000000000 3 6 0.000287120 -0.000356705 -0.000000000 4 6 0.000085686 -0.001283242 0.000000000 5 1 0.000427971 -0.000332269 -0.000000000 6 17 -0.000778870 0.000212885 -0.000000000 7 17 -0.000773328 -0.000232213 -0.000000000 8 1 0.000419565 0.000342823 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284978 RMS 0.000483843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759468 RMS 0.000685259 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.59D-04 DEPred=-2.95D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 4.2426D-01 2.0217D-01 Trust test= 8.78D-01 RLast= 6.74D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.10908 0.13020 0.16000 0.21439 Eigenvalues --- 0.22000 0.29539 0.30077 0.34813 0.34837 Eigenvalues --- 0.64754 0.65590 0.70971 RFO step: Lambda=-1.57955525D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11012. Iteration 1 RMS(Cart)= 0.00654178 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48683 -0.00140 -0.00017 -0.00166 -0.00183 2.48500 R2 3.30228 0.00077 0.00062 0.00165 0.00228 3.30455 R3 2.04839 0.00017 0.00019 0.00030 0.00048 2.04887 R4 2.39780 -0.00176 -0.00075 -0.00145 -0.00219 2.39560 R5 2.48683 -0.00140 -0.00017 -0.00166 -0.00183 2.48500 R6 2.04839 0.00017 0.00019 0.00030 0.00048 2.04887 R7 3.30228 0.00077 0.00062 0.00165 0.00228 3.30455 A1 2.14981 -0.00020 -0.00186 0.00038 -0.00148 2.14833 A2 2.16112 -0.00042 -0.00195 -0.00078 -0.00273 2.15839 A3 1.97225 0.00063 0.00381 0.00040 0.00421 1.97647 A4 2.16112 -0.00042 -0.00195 -0.00078 -0.00273 2.15839 A5 2.14981 -0.00020 -0.00186 0.00038 -0.00148 2.14833 A6 1.97225 0.00063 0.00381 0.00040 0.00421 1.97647 A7 3.15857 -0.00042 0.00224 -0.00582 -0.00358 3.15499 A8 3.15857 -0.00042 0.00224 -0.00582 -0.00358 3.15499 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.015519 0.001800 NO RMS Displacement 0.006556 0.001200 NO Predicted change in Energy=-1.197093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005383 0.014698 0.000000 2 6 0 -0.039367 1.329263 0.000000 3 6 0 -0.055151 2.596864 0.000000 4 6 0 -0.053910 3.911868 -0.000000 5 1 0 0.849024 4.512065 -0.000000 6 17 0 -1.518088 4.867961 -0.000000 7 17 0 -1.445301 -0.977556 0.000000 8 1 0 0.912215 -0.562830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315005 0.000000 3 C 2.582646 1.267699 0.000000 4 C 3.897473 2.582646 1.315005 0.000000 5 H 4.577808 3.304461 2.117906 1.084217 0.000000 6 Cl 5.083546 3.835231 2.701493 1.748694 2.393717 7 Cl 1.748694 2.701493 3.835231 5.083546 5.949779 8 H 1.084217 2.117906 3.304461 4.577808 5.075288 6 7 8 6 Cl 0.000000 7 Cl 5.845970 0.000000 8 H 5.949779 2.393717 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.948736 0.796069 2 6 0 0.000000 0.633850 0.778456 3 6 0 -0.000000 -0.633850 0.778456 4 6 0 -0.000000 -1.948736 0.796069 5 1 0 0.000000 -2.537644 1.706406 6 17 0 -0.000000 -2.922985 -0.656091 7 17 0 0.000000 2.922985 -0.656091 8 1 0 0.000000 2.537644 1.706406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7102082 0.7104996 0.6505510 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 263.6870530456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.13D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/529829/Gau-7448.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) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=24932501. 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) = -1073.91879106 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135889 0.000207170 0.000000000 2 6 -0.000013301 -0.000292786 -0.000000000 3 6 -0.000020587 0.000292364 -0.000000000 4 6 0.000141005 -0.000203722 0.000000000 5 1 -0.000001454 0.000020285 -0.000000000 6 17 -0.000121298 0.000078515 -0.000000000 7 17 -0.000119306 -0.000081511 -0.000000000 8 1 -0.000000948 -0.000020315 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292786 RMS 0.000118525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187457 RMS 0.000069374 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.21D-05 DEPred=-1.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 4.2426D-01 3.0413D-02 Trust test= 1.01D+00 RLast= 1.01D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.10902 0.13586 0.16000 0.21511 Eigenvalues --- 0.22000 0.28120 0.29539 0.34806 0.34813 Eigenvalues --- 0.61993 0.64754 0.76241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.56209585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00828 -0.00828 Iteration 1 RMS(Cart)= 0.00014455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48500 -0.00010 -0.00002 -0.00018 -0.00020 2.48480 R2 3.30455 0.00014 0.00002 0.00051 0.00053 3.30508 R3 2.04887 0.00001 0.00000 0.00003 0.00003 2.04891 R4 2.39560 0.00019 -0.00002 0.00028 0.00027 2.39587 R5 2.48500 -0.00010 -0.00002 -0.00018 -0.00020 2.48480 R6 2.04887 0.00001 0.00000 0.00003 0.00003 2.04891 R7 3.30455 0.00014 0.00002 0.00051 0.00053 3.30508 A1 2.14833 -0.00001 -0.00001 -0.00003 -0.00004 2.14829 A2 2.15839 0.00002 -0.00002 0.00017 0.00015 2.15854 A3 1.97647 -0.00001 0.00003 -0.00014 -0.00011 1.97636 A4 2.15839 0.00002 -0.00002 0.00017 0.00015 2.15854 A5 2.14833 -0.00001 -0.00001 -0.00003 -0.00004 2.14829 A6 1.97647 -0.00001 0.00003 -0.00014 -0.00011 1.97636 A7 3.15499 0.00001 -0.00003 0.00005 0.00002 3.15501 A8 3.15499 0.00001 -0.00003 0.00005 0.00002 3.15501 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.281049D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.315 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.7487 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2677 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.315 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R7 R(4,6) 1.7487 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 123.09 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.6668 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.2432 -DE/DX = 0.0 ! ! A4 A(3,4,5) 123.6668 -DE/DX = 0.0 ! ! A5 A(3,4,6) 123.09 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.2432 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 180.7675 -DE/DX = 0.0 ! ! A8 L(2,3,4,6,-1) 180.7675 -DE/DX = 0.0 ! ! A9 L(1,2,3,7,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(2,3,4,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005383 0.014698 0.000000 2 6 0 -0.039367 1.329263 0.000000 3 6 0 -0.055151 2.596864 0.000000 4 6 0 -0.053910 3.911868 -0.000000 5 1 0 0.849024 4.512065 -0.000000 6 17 0 -1.518088 4.867961 -0.000000 7 17 0 -1.445301 -0.977556 0.000000 8 1 0 0.912215 -0.562830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315005 0.000000 3 C 2.582646 1.267699 0.000000 4 C 3.897473 2.582646 1.315005 0.000000 5 H 4.577808 3.304461 2.117906 1.084217 0.000000 6 Cl 5.083546 3.835231 2.701493 1.748694 2.393717 7 Cl 1.748694 2.701493 3.835231 5.083546 5.949779 8 H 1.084217 2.117906 3.304461 4.577808 5.075288 6 7 8 6 Cl 0.000000 7 Cl 5.845970 0.000000 8 H 5.949779 2.393717 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.948736 0.796069 2 6 0 0.000000 0.633850 0.778456 3 6 0 -0.000000 -0.633850 0.778456 4 6 0 -0.000000 -1.948736 0.796069 5 1 0 0.000000 -2.537644 1.706406 6 17 0 -0.000000 -2.922985 -0.656091 7 17 0 0.000000 2.922985 -0.656091 8 1 0 0.000000 2.537644 1.706406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7102082 0.7104996 0.6505510 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56509-101.56509 -10.27635 -10.27635 -10.23577 Alpha occ. eigenvalues -- -10.23432 -9.48132 -9.48132 -7.24548 -7.24547 Alpha occ. eigenvalues -- -7.23568 -7.23568 -7.23491 -7.23491 -0.89028 Alpha occ. eigenvalues -- -0.88399 -0.80413 -0.73890 -0.66146 -0.54031 Alpha occ. eigenvalues -- -0.51846 -0.46988 -0.46081 -0.40070 -0.37265 Alpha occ. eigenvalues -- -0.32639 -0.32566 -0.32340 -0.29691 -0.24247 Alpha virt. eigenvalues -- -0.07422 -0.04952 0.03545 0.06099 0.13028 Alpha virt. eigenvalues -- 0.13747 0.18974 0.24157 0.29990 0.35544 Alpha virt. eigenvalues -- 0.36627 0.36804 0.39421 0.42571 0.42817 Alpha virt. eigenvalues -- 0.43585 0.44305 0.45403 0.45785 0.51020 Alpha virt. eigenvalues -- 0.54569 0.55223 0.62517 0.62769 0.69138 Alpha virt. eigenvalues -- 0.73701 0.76456 0.80739 0.82534 0.83763 Alpha virt. eigenvalues -- 0.85046 0.85117 0.86249 0.86325 0.86346 Alpha virt. eigenvalues -- 0.90914 0.94255 1.00317 1.03684 1.03935 Alpha virt. eigenvalues -- 1.09163 1.10383 1.11316 1.23290 1.26755 Alpha virt. eigenvalues -- 1.29394 1.45919 1.50982 1.61033 1.61705 Alpha virt. eigenvalues -- 1.64105 1.70738 1.78555 1.80630 1.97710 Alpha virt. eigenvalues -- 1.97817 2.07006 2.13421 2.18964 2.19146 Alpha virt. eigenvalues -- 2.29483 2.40983 2.81788 2.93549 3.02775 Alpha virt. eigenvalues -- 3.46253 4.00360 4.06526 4.25418 4.32404 Alpha virt. eigenvalues -- 4.38733 4.91491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.727244 0.620680 -0.352647 -0.006087 -0.000052 0.000029 2 C 0.620680 5.637492 -0.161037 -0.352647 0.004209 -0.002219 3 C -0.352647 -0.161037 5.637492 0.620680 -0.011170 -0.065678 4 C -0.006087 -0.352647 0.620680 5.727244 0.343693 0.242175 5 H -0.000052 0.004209 -0.011170 0.343693 0.497054 -0.052607 6 Cl 0.000029 -0.002219 -0.065678 0.242175 -0.052607 16.852479 7 Cl 0.242175 -0.065678 -0.002219 0.000029 -0.000004 0.000028 8 H 0.343693 -0.011170 0.004209 -0.000052 0.000010 -0.000004 7 8 1 C 0.242175 0.343693 2 C -0.065678 -0.011170 3 C -0.002219 0.004209 4 C 0.000029 -0.000052 5 H -0.000004 0.000010 6 Cl 0.000028 -0.000004 7 Cl 16.852479 -0.052607 8 H -0.052607 0.497054 Mulliken charges: 1 1 C -0.575035 2 C 0.330370 3 C 0.330370 4 C -0.575035 5 H 0.218867 6 Cl 0.025797 7 Cl 0.025797 8 H 0.218867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.356168 2 C 0.330370 3 C 0.330370 4 C -0.356168 6 Cl 0.025797 7 Cl 0.025797 Electronic spatial extent (au): = 1493.0934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0957 Tot= 2.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9146 YY= -46.8569 ZZ= -43.5741 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4661 YY= -0.4084 ZZ= 2.8744 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.5241 XYY= -0.0000 XXY= 0.0000 XXZ= -3.1017 XZZ= -0.0000 YZZ= 0.0000 YYZ= 9.9406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.8585 YYYY= -1650.7460 ZZZZ= -197.0643 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -291.1081 XXZZ= -45.9065 YYZZ= -263.9901 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.636870530456D+02 E-N=-3.069890281613D+03 KE= 1.069613989319D+03 Symmetry A1 KE= 4.898826773173D+02 Symmetry A2 KE= 4.821156322180D+01 Symmetry B1 KE= 4.774762733160D+01 Symmetry B2 KE= 4.837721214486D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H2Cl2\BESSELMAN\08-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H2Cl2 cis dichlor ocummulene\\0,1\C,-0.0053833679,0.0146976576,0.\C,-0.0393667618,1.3292 631833,0.\C,-0.0551505091,2.5968643377,0.\C,-0.0539096403,3.9118684642 ,0.\H,0.8490242796,4.5120649378,0.\Cl,-1.518087669,4.8679611855,0.\Cl, -1.445301238,-0.9775558983,0.\H,0.9122151824,-0.5628301523,0.\\Version =ES64L-G16RevC.01\State=1-A1\HF=-1073.9187911\RMSD=2.292e-09\RMSF=1.18 5e-04\Dipole=0.8244318,0.0102656,0.\Quadrupole=2.1366863,-0.3032207,-1 .8334656,0.0303856,0.,0.\PG=C02V [SGV(C4H2Cl2)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 18.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:34:39 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-13362/529829/Gau-7448.chk" ----------------------------- C4H2Cl2 cis dichlorocummulene ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0053833679,0.0146976576,0. C,0,-0.0393667618,1.3292631833,0. C,0,-0.0551505091,2.5968643377,0. C,0,-0.0539096403,3.9118684642,0. H,0,0.8490242796,4.5120649378,0. Cl,0,-1.518087669,4.8679611855,0. Cl,0,-1.445301238,-0.9775558983,0. H,0,0.9122151824,-0.5628301523,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.315 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.7487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2677 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.315 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.7487 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.09 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.6668 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 113.2432 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 123.6668 calculate D2E/DX2 analytically ! ! A5 A(3,4,6) 123.09 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.2432 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,7,-1) 180.7675 calculate D2E/DX2 analytically ! ! A8 L(2,3,4,6,-1) 180.7675 calculate D2E/DX2 analytically ! ! A9 L(1,2,3,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A10 L(2,3,4,6,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,6) 180.0 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 -0.005383 0.014698 0.000000 2 6 0 -0.039367 1.329263 0.000000 3 6 0 -0.055151 2.596864 0.000000 4 6 0 -0.053910 3.911868 -0.000000 5 1 0 0.849024 4.512065 0.000000 6 17 0 -1.518088 4.867961 -0.000000 7 17 0 -1.445301 -0.977556 0.000000 8 1 0 0.912215 -0.562830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315005 0.000000 3 C 2.582646 1.267699 0.000000 4 C 3.897473 2.582646 1.315005 0.000000 5 H 4.577808 3.304461 2.117906 1.084217 0.000000 6 Cl 5.083546 3.835231 2.701493 1.748694 2.393717 7 Cl 1.748694 2.701493 3.835231 5.083546 5.949779 8 H 1.084217 2.117906 3.304461 4.577808 5.075288 6 7 8 6 Cl 0.000000 7 Cl 5.845970 0.000000 8 H 5.949779 2.393717 0.000000 Stoichiometry C4H2Cl2 Framework group C2V[SGV(C4H2Cl2)] Deg. of freedom 7 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 1.948736 0.796069 2 6 0 0.000000 0.633850 0.778456 3 6 0 -0.000000 -0.633850 0.778456 4 6 0 -0.000000 -1.948736 0.796069 5 1 0 0.000000 -2.537644 1.706406 6 17 0 -0.000000 -2.922985 -0.656091 7 17 0 0.000000 2.922985 -0.656091 8 1 0 0.000000 2.537644 1.706406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7102082 0.7104996 0.6505510 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 263.6870530456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 102 RedAO= T EigKep= 2.13D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/529829/Gau-7448.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) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=24932501. 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) = -1073.91879106 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 102 NOA= 30 NOB= 30 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.25287539D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=24898064. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.44D-14 6.67D-09 XBig12= 3.33D+02 1.59D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.44D-14 6.67D-09 XBig12= 9.23D+01 3.46D+00. 15 vectors produced by pass 2 Test12= 1.44D-14 6.67D-09 XBig12= 4.34D+00 3.51D-01. 15 vectors produced by pass 3 Test12= 1.44D-14 6.67D-09 XBig12= 1.24D-01 8.91D-02. 15 vectors produced by pass 4 Test12= 1.44D-14 6.67D-09 XBig12= 5.78D-04 4.60D-03. 15 vectors produced by pass 5 Test12= 1.44D-14 6.67D-09 XBig12= 1.49D-06 2.02D-04. 11 vectors produced by pass 6 Test12= 1.44D-14 6.67D-09 XBig12= 5.63D-09 1.24D-05. 4 vectors produced by pass 7 Test12= 1.44D-14 6.67D-09 XBig12= 1.07D-11 6.28D-07. 1 vectors produced by pass 8 Test12= 1.44D-14 6.67D-09 XBig12= 1.05D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 74.86 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) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56509-101.56509 -10.27635 -10.27635 -10.23577 Alpha occ. eigenvalues -- -10.23432 -9.48132 -9.48132 -7.24548 -7.24547 Alpha occ. eigenvalues -- -7.23568 -7.23568 -7.23491 -7.23491 -0.89028 Alpha occ. eigenvalues -- -0.88399 -0.80413 -0.73890 -0.66146 -0.54031 Alpha occ. eigenvalues -- -0.51846 -0.46988 -0.46081 -0.40070 -0.37265 Alpha occ. eigenvalues -- -0.32639 -0.32566 -0.32340 -0.29691 -0.24247 Alpha virt. eigenvalues -- -0.07422 -0.04952 0.03545 0.06099 0.13028 Alpha virt. eigenvalues -- 0.13747 0.18974 0.24157 0.29990 0.35544 Alpha virt. eigenvalues -- 0.36627 0.36804 0.39421 0.42571 0.42817 Alpha virt. eigenvalues -- 0.43585 0.44305 0.45403 0.45785 0.51020 Alpha virt. eigenvalues -- 0.54569 0.55223 0.62517 0.62769 0.69138 Alpha virt. eigenvalues -- 0.73701 0.76456 0.80739 0.82534 0.83763 Alpha virt. eigenvalues -- 0.85046 0.85117 0.86249 0.86325 0.86346 Alpha virt. eigenvalues -- 0.90914 0.94255 1.00317 1.03684 1.03935 Alpha virt. eigenvalues -- 1.09163 1.10383 1.11316 1.23290 1.26755 Alpha virt. eigenvalues -- 1.29394 1.45919 1.50982 1.61033 1.61705 Alpha virt. eigenvalues -- 1.64105 1.70738 1.78555 1.80630 1.97710 Alpha virt. eigenvalues -- 1.97817 2.07006 2.13421 2.18964 2.19146 Alpha virt. eigenvalues -- 2.29482 2.40983 2.81788 2.93549 3.02775 Alpha virt. eigenvalues -- 3.46253 4.00360 4.06526 4.25418 4.32404 Alpha virt. eigenvalues -- 4.38733 4.91491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.727244 0.620680 -0.352647 -0.006087 -0.000052 0.000029 2 C 0.620680 5.637492 -0.161037 -0.352647 0.004209 -0.002219 3 C -0.352647 -0.161037 5.637492 0.620680 -0.011170 -0.065678 4 C -0.006087 -0.352647 0.620680 5.727244 0.343693 0.242175 5 H -0.000052 0.004209 -0.011170 0.343693 0.497054 -0.052607 6 Cl 0.000029 -0.002219 -0.065678 0.242175 -0.052607 16.852479 7 Cl 0.242175 -0.065678 -0.002219 0.000029 -0.000004 0.000028 8 H 0.343693 -0.011170 0.004209 -0.000052 0.000010 -0.000004 7 8 1 C 0.242175 0.343693 2 C -0.065678 -0.011170 3 C -0.002219 0.004209 4 C 0.000029 -0.000052 5 H -0.000004 0.000010 6 Cl 0.000028 -0.000004 7 Cl 16.852479 -0.052607 8 H -0.052607 0.497054 Mulliken charges: 1 1 C -0.575035 2 C 0.330370 3 C 0.330370 4 C -0.575035 5 H 0.218867 6 Cl 0.025797 7 Cl 0.025797 8 H 0.218867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.356168 2 C 0.330370 3 C 0.330370 4 C -0.356168 6 Cl 0.025797 7 Cl 0.025797 APT charges: 1 1 C 0.413688 2 C -0.096248 3 C -0.096248 4 C 0.413688 5 H 0.043143 6 Cl -0.360584 7 Cl -0.360584 8 H 0.043143 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456831 2 C -0.096248 3 C -0.096248 4 C 0.456831 6 Cl -0.360584 7 Cl -0.360584 Electronic spatial extent (au): = 1493.0934 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.0957 Tot= 2.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9146 YY= -46.8569 ZZ= -43.5741 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4661 YY= -0.4084 ZZ= 2.8744 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.5241 XYY= -0.0000 XXY= 0.0000 XXZ= -3.1017 XZZ= -0.0000 YZZ= -0.0000 YYZ= 9.9406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.8585 YYYY= -1650.7460 ZZZZ= -197.0643 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -291.1081 XXZZ= -45.9065 YYZZ= -263.9901 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.636870530456D+02 E-N=-3.069890282733D+03 KE= 1.069613989763D+03 Symmetry A1 KE= 4.898826774817D+02 Symmetry A2 KE= 4.821156328308D+01 Symmetry B1 KE= 4.774762739559D+01 Symmetry B2 KE= 4.837721216021D+02 Exact polarizability: 24.082 0.000 149.810 -0.000 0.000 50.697 Approx polarizability: 33.710 0.000 274.941 -0.000 -0.000 76.178 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 --- -8.0938 -1.8276 -1.7694 -0.0062 -0.0056 -0.0036 Low frequencies --- 67.5885 210.3843 217.8221 Diagonal vibrational polarizability: 6.4588350 11.1204326 3.6131339 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 B2 A2 Frequencies -- 67.5885 210.3843 217.8221 Red. masses -- 21.6341 9.2699 5.2710 Frc consts -- 0.0582 0.2417 0.1473 IR Inten -- 0.0174 0.4470 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.13 0.00 0.23 0.27 0.36 0.00 -0.00 2 6 0.00 -0.00 0.41 -0.00 0.24 0.32 0.16 -0.00 -0.00 3 6 0.00 0.00 0.41 -0.00 0.24 -0.32 -0.16 -0.00 0.00 4 6 -0.00 0.00 0.13 0.00 0.23 -0.27 -0.36 -0.00 0.00 5 1 -0.00 -0.26 -0.04 0.00 0.40 -0.15 -0.58 -0.00 -0.00 6 17 0.00 0.46 -0.18 0.00 -0.17 0.00 0.11 -0.00 -0.00 7 17 -0.00 -0.46 -0.18 0.00 -0.17 -0.00 -0.11 0.00 0.00 8 1 0.00 0.26 -0.04 0.00 0.40 0.15 0.58 -0.00 -0.00 4 5 6 B1 A1 B2 Frequencies -- 218.6791 392.4475 556.4306 Red. masses -- 2.9627 12.0005 13.0232 Frc consts -- 0.0835 1.0890 2.3757 IR Inten -- 6.3242 0.0136 30.2394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.00 -0.00 0.10 -0.01 -0.00 -0.21 0.00 2 6 0.25 0.00 0.00 -0.00 0.04 0.50 0.00 -0.24 0.57 3 6 0.25 0.00 -0.00 -0.00 -0.04 0.50 -0.00 -0.24 -0.57 4 6 -0.16 0.00 -0.00 0.00 -0.10 -0.01 0.00 -0.21 -0.00 5 1 -0.64 0.00 -0.00 0.00 -0.36 -0.17 0.00 0.05 0.17 6 17 -0.01 -0.00 -0.00 -0.00 -0.23 -0.16 0.00 0.15 0.12 7 17 -0.01 -0.00 -0.00 0.00 0.23 -0.16 -0.00 0.15 -0.12 8 1 -0.64 0.00 0.00 0.00 0.36 -0.17 -0.00 0.05 -0.17 7 8 9 A2 B1 A1 Frequencies -- 575.5518 728.5434 759.5917 Red. masses -- 6.3465 1.5697 7.4186 Frc consts -- 1.2387 0.4909 2.5219 IR Inten -- 0.0000 57.1950 55.6076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.00 -0.15 0.00 0.00 0.00 0.10 0.46 2 6 0.48 0.00 -0.00 0.06 0.00 -0.00 -0.00 0.04 -0.17 3 6 -0.48 0.00 0.00 0.06 -0.00 -0.00 -0.00 -0.04 -0.17 4 6 0.13 0.00 -0.00 -0.15 -0.00 0.00 0.00 -0.10 0.46 5 1 0.51 0.00 -0.00 0.69 -0.00 0.00 -0.00 -0.06 0.48 6 17 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.11 7 17 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.04 -0.11 8 1 -0.51 -0.00 -0.00 0.69 -0.00 0.00 -0.00 0.06 0.48 10 11 12 B2 A2 A1 Frequencies -- 775.5333 807.2122 1012.3181 Red. masses -- 7.4770 1.2718 3.6965 Frc consts -- 2.6496 0.4883 2.2319 IR Inten -- 153.4553 0.0000 15.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.44 0.10 -0.00 0.00 0.00 0.32 -0.05 2 6 0.00 -0.08 -0.17 -0.03 -0.00 -0.00 0.00 0.10 -0.05 3 6 -0.00 -0.08 0.17 0.03 -0.00 0.00 -0.00 -0.10 -0.05 4 6 0.00 -0.08 -0.44 -0.10 -0.00 -0.00 -0.00 -0.32 -0.05 5 1 -0.00 -0.14 -0.48 0.70 0.00 -0.00 0.00 -0.58 -0.21 6 17 -0.00 0.06 0.13 0.00 0.00 0.00 -0.00 0.02 0.04 7 17 -0.00 0.06 -0.13 -0.00 0.00 -0.00 0.00 -0.02 0.04 8 1 0.00 -0.14 0.48 -0.70 -0.00 0.00 -0.00 0.58 -0.21 13 14 15 B2 A1 B2 Frequencies -- 1261.3351 1314.2835 1692.3657 Red. masses -- 1.1000 1.3001 9.6668 Frc consts -- 1.0311 1.3232 16.3125 IR Inten -- 23.5914 26.7003 97.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.03 -0.00 0.10 -0.05 0.00 0.45 -0.03 2 6 0.00 -0.04 -0.03 0.00 0.03 0.03 -0.00 -0.44 -0.01 3 6 0.00 -0.04 0.03 -0.00 -0.03 0.03 0.00 -0.44 0.01 4 6 -0.00 -0.02 -0.03 0.00 -0.10 -0.05 0.00 0.45 0.03 5 1 -0.00 0.60 0.37 -0.00 0.57 0.40 -0.00 0.05 -0.32 6 17 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 17 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 0.60 -0.37 -0.00 -0.57 0.40 -0.00 0.05 0.32 16 17 18 A1 A1 B2 Frequencies -- 2208.2824 3228.1361 3229.0302 Red. masses -- 11.4027 1.0910 1.0922 Frc consts -- 32.7617 6.6987 6.7093 IR Inten -- 16.0836 2.1737 16.7408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.00 0.00 -0.04 -0.05 -0.00 0.04 0.05 2 6 -0.00 0.66 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.66 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.20 -0.00 0.00 0.04 -0.05 0.00 0.04 -0.05 5 1 -0.00 0.11 -0.12 -0.00 -0.39 0.59 -0.00 -0.39 0.59 6 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.11 -0.12 -0.00 0.39 0.59 0.00 -0.39 -0.59 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 119.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 234.071655 2540.101630 2774.173285 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) 0.37003 0.03410 0.03122 Rotational constants (GHZ): 7.71021 0.71050 0.65055 Zero-point vibrational energy 115173.7 (Joules/Mol) 27.52717 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.24 302.70 313.40 314.63 564.64 (Kelvin) 800.58 828.09 1048.21 1092.88 1115.82 1161.40 1456.50 1814.78 1890.96 2434.94 3177.23 4644.57 4645.85 Zero-point correction= 0.043867 (Hartree/Particle) Thermal correction to Energy= 0.050201 Thermal correction to Enthalpy= 0.051145 Thermal correction to Gibbs Free Energy= 0.012613 Sum of electronic and zero-point Energies= -1073.874924 Sum of electronic and thermal Energies= -1073.868590 Sum of electronic and thermal Enthalpies= -1073.867646 Sum of electronic and thermal Free Energies= -1073.906179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.501 20.621 81.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.260 Rotational 0.889 2.981 27.513 Vibrational 29.724 14.660 13.324 Vibration 1 0.598 1.970 4.222 Vibration 2 0.643 1.825 2.040 Vibration 3 0.646 1.814 1.977 Vibration 4 0.646 1.813 1.970 Vibration 5 0.760 1.486 0.991 Vibration 6 0.912 1.126 0.531 Vibration 7 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.157995D-05 -5.801356 -13.358116 Total V=0 0.237794D+15 14.376201 33.102426 Vib (Bot) 0.133103D-18 -18.875811 -43.463160 Vib (Bot) 1 0.305243D+01 0.484645 1.115936 Vib (Bot) 2 0.943917D+00 -0.025066 -0.057717 Vib (Bot) 3 0.908922D+00 -0.041473 -0.095496 Vib (Bot) 4 0.905037D+00 -0.043334 -0.099779 Vib (Bot) 5 0.456662D+00 -0.340405 -0.783812 Vib (Bot) 6 0.280290D+00 -0.552392 -1.271930 Vib (Bot) 7 0.265936D+00 -0.575222 -1.324498 Vib (V=0) 0.200330D+02 1.301746 2.997382 Vib (V=0) 1 0.359311D+01 0.555470 1.279017 Vib (V=0) 2 0.156817D+01 0.195392 0.449907 Vib (V=0) 3 0.153737D+01 0.186779 0.430074 Vib (V=0) 4 0.153397D+01 0.185817 0.427859 Vib (V=0) 5 0.117716D+01 0.070834 0.163101 Vib (V=0) 6 0.107320D+01 0.030682 0.070648 Vib (V=0) 7 0.106632D+01 0.027889 0.064217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516384D+08 7.712972 17.759775 Rotational 0.229870D+06 5.361482 12.345269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135901 0.000207173 0.000000000 2 6 -0.000013305 -0.000292780 0.000000000 3 6 -0.000020591 0.000292358 -0.000000000 4 6 0.000141017 -0.000203725 0.000000000 5 1 -0.000001457 0.000020285 -0.000000000 6 17 -0.000121303 0.000078518 -0.000000000 7 17 -0.000119311 -0.000081514 -0.000000000 8 1 -0.000000951 -0.000020315 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292780 RMS 0.000118526 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187450 RMS 0.000069374 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 --- 0.01529 0.01722 0.02522 0.04038 0.05235 Eigenvalues --- 0.06015 0.09559 0.10066 0.11731 0.15441 Eigenvalues --- 0.16072 0.24096 0.24671 0.36702 0.36723 Eigenvalues --- 0.61800 0.67223 0.81972 Angle between quadratic step and forces= 36.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030440 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48500 -0.00010 0.00000 -0.00025 -0.00025 2.48475 R2 3.30455 0.00014 0.00000 0.00078 0.00078 3.30533 R3 2.04887 0.00001 0.00000 0.00001 0.00001 2.04888 R4 2.39560 0.00019 0.00000 0.00027 0.00027 2.39588 R5 2.48500 -0.00010 0.00000 -0.00025 -0.00025 2.48475 R6 2.04887 0.00001 0.00000 0.00001 0.00001 2.04888 R7 3.30455 0.00014 0.00000 0.00078 0.00078 3.30533 A1 2.14833 -0.00001 0.00000 -0.00018 -0.00018 2.14814 A2 2.15839 0.00002 0.00000 0.00045 0.00045 2.15884 A3 1.97647 -0.00001 0.00000 -0.00026 -0.00026 1.97620 A4 2.15839 0.00002 0.00000 0.00045 0.00045 2.15884 A5 2.14833 -0.00001 0.00000 -0.00018 -0.00018 2.14814 A6 1.97647 -0.00001 0.00000 -0.00026 -0.00026 1.97620 A7 3.15499 0.00001 0.00000 0.00003 0.00003 3.15501 A8 3.15499 0.00001 0.00000 0.00003 0.00003 3.15501 A9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.816148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.315 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.7487 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2677 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.315 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R7 R(4,6) 1.7487 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 123.09 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.6668 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.2432 -DE/DX = 0.0 ! ! A4 A(3,4,5) 123.6668 -DE/DX = 0.0 ! ! A5 A(3,4,6) 123.09 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.2432 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 180.7675 -DE/DX = 0.0 ! ! A8 L(2,3,4,6,-1) 180.7675 -DE/DX = 0.0 ! ! A9 L(1,2,3,7,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(2,3,4,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,4,6) 180.0 -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 0.824496D+00 0.209566D+01 0.699037D+01 x 0.824432D+00 0.209550D+01 0.698983D+01 y 0.102656D-01 0.260924D-01 0.870350D-01 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 0.748628D+02 0.110935D+02 0.123432D+02 aniso 0.114759D+03 0.170055D+02 0.189212D+02 xx 0.507120D+02 0.751474D+01 0.836128D+01 yx -0.123393D+01 -0.182850D+00 -0.203448D+00 yy 0.149794D+03 0.221972D+02 0.246977D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.240821D+02 0.356860D+01 0.397060D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00034736 0.02789689 -0.00982649 6 -0.03128457 2.51248013 -0.04311117 6 -0.06111152 4.90789915 -0.04311117 6 -0.09204873 7.39248238 -0.00982649 1 -0.10590480 8.50527055 1.71046074 17 -0.11497126 9.23340281 -2.75401214 17 0.02257516 -1.81302354 -2.75401214 1 0.01350870 -1.08489128 1.71046074 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.824496D+00 0.209566D+01 0.699037D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.824496D+00 0.209566D+01 0.699037D+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 0.748628D+02 0.110935D+02 0.123432D+02 aniso 0.114759D+03 0.170055D+02 0.189212D+02 xx 0.241016D+02 0.357149D+01 0.397382D+01 yx -0.156527D+01 -0.231950D+00 -0.258079D+00 yy 0.149790D+03 0.221966D+02 0.246971D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.506966D+02 0.751246D+01 0.835874D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H2Cl2\BESSELMAN\08-Oct-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H2Cl2 cis dichlorocummulene\\0,1\C,-0.0053833679,0.0146976576,0 .\C,-0.0393667618,1.3292631833,0.\C,-0.0551505091,2.5968643377,0.\C,-0 .0539096403,3.9118684642,0.\H,0.8490242796,4.5120649378,0.\Cl,-1.51808 7669,4.8679611855,0.\Cl,-1.445301238,-0.9775558983,0.\H,0.9122151824,- 0.5628301523,0.\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1073.9187911\ RMSD=6.239e-10\RMSF=1.185e-04\ZeroPoint=0.0438673\Thermal=0.0502007\ET ot=-1073.8685904\HTot=-1073.8676462\GTot=-1073.9061785\Dipole=0.824432 ,0.0102656,0.\DipoleDeriv=0.6093269,0.920129,0.,0.3871764,0.8198202,0. ,0.,0.,-0.188083,-0.1800955,-0.0365928,0.,-0.2165218,-0.1609184,0.,0., 0.,0.0522713,-0.1863841,0.0359585,0.,0.2158875,-0.1546298,0.,0.,0.,0.0 522713,0.6419985,-0.9245581,0.,-0.3916055,0.7871486,0.,0.,0.,-0.188083 ,-0.0355168,0.1008479,0.,0.0277103,-0.0112607,0.,0.,0.,0.1762065,-0.42 00586,0.7587717,0.,0.173852,-0.6212971,0.,0.,0.,-0.0403948,-0.3969687, -0.7531843,0.,-0.1682646,-0.644387,0.,0.,0.,-0.0403948,-0.0323017,-0.1 013719,0.,-0.0282344,-0.0144758,0.,0.,0.,0.1762065\Polar=50.7119864,-1 .2339308,149.7942643,0.,0.,24.0821168\Quadrupole=2.1366866,-0.303221,- 1.8334656,0.0303856,0.,0.\PG=C02V [SGV(C4H2Cl2)]\NImag=0\\0.45751171,- 0.12060821,0.79582898,0.,0.,0.08435111,-0.07726980,0.02290428,0.,0.104 07091,0.04140085,-0.54902643,0.,-0.02059756,1.36674344,0.,0.,-0.043250 70,0.,0.,0.07979631,0.00234685,0.00030313,0.,-0.02953653,0.01231828,0. ,0.10382833,-0.00266700,-0.07016752,0.,0.00436224,-0.69924317,0.,-0.01 085811,1.36698602,0.,0.,0.00604037,0.,0.,-0.05755868,0.,0.,0.07979631, 0.01204817,0.00064019,0.,0.00224305,0.00447055,0.,-0.07596161,-0.02961 813,0.,0.45171716,-0.00088608,0.02192046,0.,0.00150041,-0.07006372,0., -0.01112156,-0.55033462,0.,0.11203735,0.80162352,0.,0.,0.00143060,0.,0 .,0.00604037,0.,0.,-0.04325070,0.,0.,0.08435111,-0.00090913,-0.0010327 3,0.,-0.00053196,0.00242314,0.,0.00855024,-0.00053622,0.,-0.25192942,- 0.14654716,0.,0.26798678,0.00156004,0.00052785,0.,-0.00070563,0.000954 35,0.,-0.02267245,-0.02050978,0.,-0.14470726,-0.13972292,0.,0.14441859 ,0.15605014,0.,0.,-0.00049178,0.,0.,0.00449081,0.,0.,0.00488029,0.,0., -0.02967107,0.,0.,0.01666758,-0.00228112,0.00078416,0.,-0.00058589,-0. 00978160,0.,-0.00794544,0.03221939,0.,-0.13497616,0.04485342,0.,-0.023 71920,0.02250200,0.,0.16685583,0.00057372,-0.00025805,0.,0.00121994,0. 00822761,0.,0.03280565,-0.03607686,0.,0.05939602,-0.06364346,0.,0.0006 0811,0.00356050,0.,-0.09253160,0.09028289,0.,0.,0.00040934,0.,0.,0.001 45654,0.,0.,0.00414505,0.,0.,-0.01881787,0.,0.,0.00476153,0.,0.,0.0078 5690,-0.13233699,-0.04656438,0.,-0.00634429,-0.03147883,0.,-0.00079354 ,0.00955691,0.,-0.00224606,-0.00083367,0.,0.00046248,-0.00015328,0.,0. 00218363,-0.00168292,0.,0.16220180,-0.06110698,-0.06628263,0.,-0.03206 509,-0.03767801,0.,-0.00144463,0.00843526,0.,-0.00062323,-0.00029310,0 .,0.00040758,-0.00028070,0.,0.00178229,-0.00180606,0.,0.09432289,0.094 93691,0.,0.,-0.01881787,0.,0.,0.00414505,0.,0.,0.00145654,0.,0.,0.0004 0934,0.,0.,0.00317760,0.,0.,-0.00298909,0.,0.,0.00785690,-0.25910969,0 .14357357,0.,0.00795452,0.00124518,0.,-0.00048828,-0.00245907,0.,-0.00 089512,0.00099729,0.,0.00009021,-0.00024201,0.,0.00046835,-0.00038892, 0.,-0.02312704,-0.00127282,0.,0.27510704,0.14173368,-0.13254265,0.,0.0 2338142,-0.01991406,0.,0.00066970,0.00091067,0.,-0.00159548,0.00051383 ,0.,0.00025869,-0.00057943,0.,0.00017193,-0.00028657,0.,-0.02316672,0. 00296834,0.,-0.14145322,0.14892987,0.,0.,-0.02967107,0.,0.,0.00488029, 0.,0.,0.00449081,0.,0.,-0.00049178,0.,0.,-0.00381497,0.,0.,0.00317760, 0.,0.,0.00476153,0.,0.,0.01666758\\-0.00013590,-0.00020717,0.,0.000013 31,0.00029278,0.,0.00002059,-0.00029236,0.,-0.00014102,0.00020372,0.,0 .00000146,-0.00002028,0.,0.00012130,-0.00007852,0.,0.00011931,0.000081 51,0.,0.00000095,0.00002031,0.\\\@ The archive entry for this job was punched. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:34:49 2020.