Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529827/Gau-6474.inp" -scrdir="/scratch/webmo-13362/529827/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6475. 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 trans dichlorocummulene ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.30837 -0.04052 0. C 2.61675 -0.08104 0. C 3.92512 -0.12156 0. Cl 4.85188 1.37468 0. H 4.44064 -1.08194 0. Cl -0.92676 -1.49623 0. H -0.51552 0.96039 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) 1.76 estimate D2E/DX2 ! ! R7 R(4,6) 1.09 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(2,3,4,5,-1) 180.0 estimate D2E/DX2 ! ! A9 L(1,2,3,7,-2) 180.0 estimate D2E/DX2 ! ! A10 L(2,3,4,5,-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 1.308373 -0.040520 0.000000 3 6 0 2.616745 -0.081039 0.000000 4 6 0 3.925118 -0.121559 0.000000 5 17 0 4.851878 1.374675 0.000000 6 1 0 4.440637 -1.081945 0.000000 7 17 0 -0.926760 -1.496234 0.000000 8 1 0 -0.515519 0.960386 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 Cl 5.042861 3.815653 2.667381 1.760000 0.000000 6 H 4.570543 3.300855 2.080479 1.090000 2.490803 7 Cl 1.760000 2.667381 3.815653 5.042861 6.452501 8 H 1.090000 2.080479 3.300855 4.570543 5.383361 6 7 8 6 H 0.000000 7 Cl 5.383361 0.000000 8 H 5.360465 2.490803 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.000000 2 6 0 -0.000000 -0.654500 0.000000 3 6 0 0.000000 0.654500 -0.000000 4 6 0 0.000000 1.963500 -0.000000 5 17 0 1.524205 2.843500 0.000000 6 1 0 -0.943968 2.508500 0.000000 7 17 0 -1.524205 -2.843500 0.000000 8 1 0 0.943968 -2.508500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0688804 0.6183678 0.5979057 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.1278549283 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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AG) (AU) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -1073.91382836 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (AU) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56640-101.56640 -10.27727 -10.27726 -10.24017 Alpha occ. eigenvalues -- -10.23912 -9.48240 -9.48240 -7.24669 -7.24669 Alpha occ. eigenvalues -- -7.23664 -7.23664 -7.23603 -7.23603 -0.88923 Alpha occ. eigenvalues -- -0.88307 -0.79852 -0.74285 -0.65677 -0.53612 Alpha occ. eigenvalues -- -0.50919 -0.47498 -0.46321 -0.39876 -0.37267 Alpha occ. eigenvalues -- -0.32947 -0.32726 -0.32078 -0.28826 -0.24662 Alpha virt. eigenvalues -- -0.07155 -0.05339 0.02419 0.05777 0.12191 Alpha virt. eigenvalues -- 0.13662 0.18354 0.21990 0.29642 0.34097 Alpha virt. eigenvalues -- 0.37156 0.37230 0.39651 0.41820 0.42596 Alpha virt. eigenvalues -- 0.43574 0.44239 0.44339 0.48805 0.51153 Alpha virt. eigenvalues -- 0.54994 0.55061 0.62777 0.63686 0.70174 Alpha virt. eigenvalues -- 0.73347 0.77459 0.78270 0.82427 0.82893 Alpha virt. eigenvalues -- 0.84942 0.85010 0.85039 0.86127 0.86172 Alpha virt. eigenvalues -- 0.90276 0.93361 1.01023 1.01381 1.04872 Alpha virt. eigenvalues -- 1.05270 1.06892 1.14238 1.18459 1.27438 Alpha virt. eigenvalues -- 1.28839 1.46649 1.53220 1.58828 1.61033 Alpha virt. eigenvalues -- 1.64342 1.69584 1.79239 1.80093 1.94447 Alpha virt. eigenvalues -- 1.96361 2.08771 2.14520 2.18769 2.19730 Alpha virt. eigenvalues -- 2.28771 2.37831 2.80179 2.89878 2.96863 Alpha virt. eigenvalues -- 3.41938 4.00142 4.05694 4.22837 4.31190 Alpha virt. eigenvalues -- 4.34121 4.93098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.654125 0.638574 -0.308680 -0.007325 -0.000216 0.000153 2 C 0.638574 5.460136 -0.024431 -0.308680 -0.006147 0.008681 3 C -0.308680 -0.024431 5.460136 0.638574 -0.077666 -0.006694 4 C -0.007325 -0.308680 0.638574 5.654125 0.247700 0.328799 5 Cl -0.000216 -0.006147 -0.077666 0.247700 16.858308 -0.040891 6 H 0.000153 0.008681 -0.006694 0.328799 -0.040891 0.491929 7 Cl 0.247700 -0.077666 -0.006147 -0.000216 -0.000008 0.000022 8 H 0.328799 -0.006694 0.008681 0.000153 0.000022 -0.000003 7 8 1 C 0.247700 0.328799 2 C -0.077666 -0.006694 3 C -0.006147 0.008681 4 C -0.000216 0.000153 5 Cl -0.000008 0.000022 6 H 0.000022 -0.000003 7 Cl 16.858308 -0.040891 8 H -0.040891 0.491929 Mulliken charges: 1 1 C -0.553129 2 C 0.316228 3 C 0.316228 4 C -0.553129 5 Cl 0.018898 6 H 0.218003 7 Cl 0.018898 8 H 0.218003 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335126 2 C 0.316228 3 C 0.316228 4 C -0.335126 5 Cl 0.018898 7 Cl 0.018898 Electronic spatial extent (au): = 1604.9273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8411 YY= -47.0616 ZZ= -49.0319 XY= -5.8189 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8038 YY= 0.5833 ZZ= -1.3870 XY= -5.8189 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.3037 YYYY= -1598.4109 ZZZZ= -52.0588 XXXY= -299.4580 XXXZ= 0.0000 YYYX= -342.9356 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -305.3478 XXZZ= -77.6935 YYZZ= -280.7128 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -107.4888 N-N= 2.611278549283D+02 E-N=-3.064630697705D+03 KE= 1.069471537213D+03 Symmetry AG KE= 4.871331435290D+02 Symmetry BG KE= 4.821141010794D+01 Symmetry AU KE= 4.776508014169D+01 Symmetry BU KE= 4.863619034343D+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 0.004315490 -0.000534584 0.000000000 2 6 0.061684464 -0.001336293 0.000000000 3 6 -0.061684464 0.001336293 -0.000000000 4 6 -0.004315490 0.000534584 -0.000000000 5 17 0.003723671 -0.008253011 0.000000000 6 1 0.008025024 0.008306694 0.000000000 7 17 -0.003723671 0.008253011 -0.000000000 8 1 -0.008025024 -0.008306694 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061684464 RMS 0.018350859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054284833 RMS 0.013618484 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=-9.01982204D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04379033 RMS(Int)= 0.00107891 Iteration 2 RMS(Cart)= 0.00111379 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.78D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.00741 0.00000 0.01129 0.01129 2.48494 R2 3.32592 -0.00506 0.00000 -0.01661 -0.01661 3.30931 R3 2.05980 -0.00352 0.00000 -0.00987 -0.00987 2.04994 R4 2.47365 -0.05428 0.00000 -0.08268 -0.08268 2.39097 R5 2.47365 0.00741 0.00000 0.01129 0.01129 2.48494 R6 3.32592 -0.00506 0.00000 -0.01661 -0.01661 3.30931 R7 2.05980 -0.00352 0.00000 -0.00987 -0.00987 2.04994 A1 2.09440 0.00910 0.00000 0.03975 0.03975 2.13414 A2 2.09440 0.00678 0.00000 0.04715 0.04715 2.14155 A3 2.09440 -0.01588 0.00000 -0.08690 -0.08690 2.00750 A4 2.09440 0.00910 0.00000 0.03975 0.03975 2.13414 A5 2.09440 0.00678 0.00000 0.04715 0.04715 2.14155 A6 2.09440 -0.01588 0.00000 -0.08690 -0.08690 2.00750 A7 3.14159 0.00030 0.00000 0.00720 0.00720 3.14880 A8 3.14159 0.00030 0.00000 0.00720 0.00720 3.14880 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 0.054285 0.000450 NO RMS Force 0.013618 0.000300 NO Maximum Displacement 0.075803 0.001800 NO RMS Displacement 0.043838 0.001200 NO Predicted change in Energy=-4.648139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015659 -0.009105 -0.000000 2 6 0 1.330084 -0.047070 -0.000000 3 6 0 2.595034 -0.074489 0.000000 4 6 0 3.909460 -0.112454 0.000000 5 17 0 4.886994 1.340533 0.000000 6 1 0 4.468926 -1.041831 0.000000 7 17 0 -0.961876 -1.462092 -0.000000 8 1 0 -0.543808 0.920272 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 C 2.580204 1.265248 0.000000 4 C 3.895172 2.580204 1.314973 0.000000 5 Cl 5.054842 3.817990 2.693578 1.751212 0.000000 6 H 4.571446 3.292701 2.108844 1.084779 2.418768 7 Cl 1.751212 2.693578 3.817990 5.054842 6.485675 8 H 1.084779 2.108844 3.292701 4.571446 5.447039 6 7 8 6 H 0.000000 7 Cl 5.447039 0.000000 8 H 5.383062 2.418768 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.002322 -1.947585 0.000000 2 6 0 -0.002322 -0.632620 0.000000 3 6 0 0.002322 0.632620 0.000000 4 6 0 -0.002322 1.947585 0.000000 5 17 0 1.474969 2.887986 -0.000000 6 1 0 -0.917225 2.530423 -0.000000 7 17 0 -1.474969 -2.887986 -0.000000 8 1 0 0.917225 -2.530423 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6035859 0.6126356 0.5940702 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.6437138288 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-13362/529827/Gau-6475.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999966 0.000000 -0.000000 -0.008227 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (AU) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -1073.91887602 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.002264514 -0.000553265 0.000000000 2 6 -0.003049343 0.000181682 -0.000000000 3 6 0.003049343 -0.000181682 0.000000000 4 6 -0.002264514 0.000553265 -0.000000000 5 17 0.000872774 -0.002229117 -0.000000000 6 1 0.002291291 0.001835513 0.000000000 7 17 -0.000872774 0.002229117 0.000000000 8 1 -0.002291291 -0.001835513 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049343 RMS 0.001557654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004159148 RMS 0.001869680 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=-4.65D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2520D-01 Trust test= 1.09D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03292 0.03293 Eigenvalues --- 0.03293 0.03293 0.13808 0.16000 0.21265 Eigenvalues --- 0.22000 0.29362 0.29539 0.34789 0.34813 Eigenvalues --- 0.64577 0.64754 0.73424 RFO step: Lambda=-2.87470966D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.09183. Iteration 1 RMS(Cart)= 0.01698228 RMS(Int)= 0.00010280 Iteration 2 RMS(Cart)= 0.00010511 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00089 0.00104 0.00075 0.00179 2.48673 R2 3.30931 -0.00136 -0.00153 -0.00381 -0.00534 3.30397 R3 2.04994 -0.00039 -0.00091 -0.00052 -0.00143 2.04851 R4 2.39097 0.00395 -0.00759 0.01220 0.00461 2.39558 R5 2.48494 0.00089 0.00104 0.00075 0.00179 2.48673 R6 3.30931 -0.00136 -0.00153 -0.00381 -0.00534 3.30397 R7 2.04994 -0.00039 -0.00091 -0.00052 -0.00143 2.04851 A1 2.13414 0.00235 0.00365 0.00860 0.01225 2.14639 A2 2.14155 0.00181 0.00433 0.01049 0.01482 2.15636 A3 2.00750 -0.00416 -0.00798 -0.01908 -0.02706 1.98043 A4 2.13414 0.00235 0.00365 0.00860 0.01225 2.14639 A5 2.14155 0.00181 0.00433 0.01049 0.01482 2.15636 A6 2.00750 -0.00416 -0.00798 -0.01908 -0.02706 1.98043 A7 3.14880 0.00008 0.00066 0.00143 0.00209 3.15089 A8 3.14880 0.00008 0.00066 0.00143 0.00209 3.15089 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 0.004159 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.032263 0.001800 NO RMS Displacement 0.016966 0.001200 NO Predicted change in Energy=-1.956893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013423 -0.012113 -0.000000 2 6 0 1.328826 -0.048935 -0.000000 3 6 0 2.596292 -0.072624 0.000000 4 6 0 3.911696 -0.109446 0.000000 5 17 0 4.904067 1.330018 0.000000 6 1 0 4.485289 -1.029282 0.000000 7 17 0 -0.978949 -1.451577 -0.000000 8 1 0 -0.560171 0.907723 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315919 0.000000 3 C 2.583578 1.267688 0.000000 4 C 3.899488 2.583578 1.315919 0.000000 5 Cl 5.071461 3.831952 2.700598 1.748387 0.000000 6 H 4.586090 3.305199 2.117429 1.084024 2.396179 7 Cl 1.748387 2.700598 3.831952 5.071461 6.507468 8 H 1.084024 2.117429 3.305199 4.586090 5.480532 6 7 8 6 H 0.000000 7 Cl 5.480532 0.000000 8 H 5.404504 2.396179 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.003001 -1.949742 0.000000 2 6 0 -0.003001 -0.633837 0.000000 3 6 0 0.003001 0.633837 -0.000000 4 6 0 -0.003001 1.949742 -0.000000 5 17 0 1.459310 2.908126 -0.000000 6 1 0 -0.909151 2.544722 -0.000000 7 17 0 -1.459310 -2.908126 0.000000 8 1 0 0.909151 -2.544722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0453522 0.6083036 0.5903875 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.3423669080 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-13362/529827/Gau-6475.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002940 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -1073.91907495 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 0.001862660 0.000078274 0.000000000 2 6 -0.001201228 0.000260657 -0.000000000 3 6 0.001201228 -0.000260657 0.000000000 4 6 -0.001862660 -0.000078274 -0.000000000 5 17 0.000423213 0.000217059 0.000000000 6 1 0.000247447 0.000038936 0.000000000 7 17 -0.000423213 -0.000217059 -0.000000000 8 1 -0.000247447 -0.000038936 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862660 RMS 0.000663042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196674 RMS 0.000426356 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-1.96D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 8.4853D-01 1.4392D-01 Trust test= 1.02D+00 RLast= 4.80D-02 DXMaxT set to 5.05D-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 0.03300 0.13119 0.16000 0.20817 Eigenvalues --- 0.22000 0.29539 0.30115 0.34813 0.34854 Eigenvalues --- 0.64754 0.67001 0.73176 RFO step: Lambda=-8.97090231D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06421. Iteration 1 RMS(Cart)= 0.00146058 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.04D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48673 -0.00120 0.00011 -0.00201 -0.00189 2.48483 R2 3.30397 0.00042 -0.00034 0.00168 0.00134 3.30531 R3 2.04851 0.00010 -0.00009 0.00033 0.00024 2.04875 R4 2.39558 0.00001 0.00030 -0.00033 -0.00003 2.39555 R5 2.48673 -0.00120 0.00011 -0.00201 -0.00189 2.48483 R6 3.30397 0.00042 -0.00034 0.00168 0.00134 3.30531 R7 2.04851 0.00010 -0.00009 0.00033 0.00024 2.04875 A1 2.14639 0.00034 0.00079 0.00124 0.00202 2.14841 A2 2.15636 0.00007 0.00095 0.00026 0.00121 2.15757 A3 1.98043 -0.00041 -0.00174 -0.00150 -0.00323 1.97720 A4 2.14639 0.00034 0.00079 0.00124 0.00202 2.14841 A5 2.15636 0.00007 0.00095 0.00026 0.00121 2.15757 A6 1.98043 -0.00041 -0.00174 -0.00150 -0.00323 1.97720 A7 3.15089 -0.00010 0.00013 -0.00323 -0.00309 3.14780 A8 3.15089 -0.00010 0.00013 -0.00323 -0.00309 3.14780 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 0.001197 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-5.236537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014424 -0.012065 -0.000000 2 6 0 1.328860 -0.047588 -0.000000 3 6 0 2.596258 -0.073971 0.000000 4 6 0 3.910694 -0.109494 0.000000 5 17 0 4.904988 1.329502 0.000000 6 1 0 4.486356 -1.028187 0.000000 7 17 0 -0.979870 -1.451061 -0.000000 8 1 0 -0.561238 0.906628 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314916 0.000000 3 C 2.582576 1.267672 0.000000 4 C 3.897488 2.582576 1.314916 0.000000 5 Cl 5.071234 3.832110 2.701846 1.749094 0.000000 6 H 4.585922 3.306260 2.117310 1.084152 2.394567 7 Cl 1.749094 2.701846 3.832110 5.071234 6.508693 8 H 1.084152 2.117310 3.306260 4.585922 5.482559 6 7 8 6 H 0.000000 7 Cl 5.482559 0.000000 8 H 5.405712 2.394567 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.002003 -1.948743 -0.000000 2 6 0 -0.002003 -0.633833 -0.000000 3 6 0 0.002003 0.633833 -0.000000 4 6 0 -0.002003 1.948743 -0.000000 5 17 0 1.460414 2.908258 0.000000 6 1 0 -0.906633 2.546261 0.000000 7 17 0 -1.460414 -2.908258 0.000000 8 1 0 0.906633 -2.546261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0646984 0.6081456 0.5902554 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.3275328766 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-13362/529827/Gau-6475.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000158 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -1073.91908067 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000347965 0.000232496 0.000000000 2 6 -0.000436291 -0.000098902 -0.000000000 3 6 0.000436291 0.000098902 0.000000000 4 6 -0.000347965 -0.000232496 -0.000000000 5 17 0.000131525 0.000186978 0.000000000 6 1 0.000030707 -0.000000799 0.000000000 7 17 -0.000131525 -0.000186978 -0.000000000 8 1 -0.000030707 0.000000799 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436291 RMS 0.000188959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249254 RMS 0.000109053 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.72D-06 DEPred=-5.24D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3625D-02 Trust test= 1.09D+00 RLast= 7.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.03602 0.12324 0.16000 0.21203 Eigenvalues --- 0.22000 0.28288 0.29539 0.34810 0.34813 Eigenvalues --- 0.60241 0.64754 0.75123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.05736744D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93165 0.06835 Iteration 1 RMS(Cart)= 0.00092412 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.38D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48483 -0.00018 0.00013 -0.00060 -0.00047 2.48436 R2 3.30531 0.00023 -0.00009 0.00104 0.00095 3.30626 R3 2.04875 0.00002 -0.00002 0.00008 0.00007 2.04882 R4 2.39555 0.00025 0.00000 0.00039 0.00039 2.39594 R5 2.48483 -0.00018 0.00013 -0.00060 -0.00047 2.48436 R6 3.30531 0.00023 -0.00009 0.00104 0.00095 3.30626 R7 2.04875 0.00002 -0.00002 0.00008 0.00007 2.04882 A1 2.14841 -0.00002 -0.00014 0.00027 0.00013 2.14855 A2 2.15757 0.00003 -0.00008 0.00045 0.00037 2.15794 A3 1.97720 -0.00002 0.00022 -0.00072 -0.00050 1.97670 A4 2.14841 -0.00002 -0.00014 0.00027 0.00013 2.14855 A5 2.15757 0.00003 -0.00008 0.00045 0.00037 2.15794 A6 1.97720 -0.00002 0.00022 -0.00072 -0.00050 1.97670 A7 3.14780 0.00007 0.00021 0.00193 0.00214 3.14994 A8 3.14780 0.00007 0.00021 0.00193 0.00214 3.14994 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 0.000249 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-5.286884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014568 -0.012371 -0.000000 2 6 0 1.328737 -0.048601 -0.000000 3 6 0 2.596381 -0.072958 0.000000 4 6 0 3.910550 -0.109188 0.000000 5 17 0 4.906102 1.329551 0.000000 6 1 0 4.486073 -1.028010 0.000000 7 17 0 -0.980984 -1.451110 -0.000000 8 1 0 -0.560954 0.906451 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.582524 1.267878 0.000000 4 C 3.897185 2.582524 1.314668 0.000000 5 Cl 5.072264 3.833646 2.702192 1.749598 0.000000 6 H 4.585398 3.305754 2.117323 1.084187 2.394685 7 Cl 1.749598 2.702192 3.833646 5.072264 6.510749 8 H 1.084187 2.117323 3.305754 4.585398 5.483404 6 7 8 6 H 0.000000 7 Cl 5.483404 0.000000 8 H 5.405055 2.394685 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.002695 -1.948590 0.000000 2 6 0 -0.002695 -0.633933 0.000000 3 6 0 0.002695 0.633933 0.000000 4 6 0 -0.002695 1.948590 0.000000 5 17 0 1.459003 2.910116 -0.000000 6 1 0 -0.907762 2.545510 -0.000000 7 17 0 -1.459003 -2.910116 -0.000000 8 1 0 0.907762 -2.545510 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0927441 0.6077883 0.5899431 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.2847175980 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-13362/529827/Gau-6475.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000294 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -1073.91908113 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000027863 0.000070724 -0.000000000 2 6 0.000053820 0.000028436 0.000000000 3 6 -0.000053820 -0.000028436 -0.000000000 4 6 0.000027863 -0.000070724 0.000000000 5 17 0.000010792 0.000051605 0.000000000 6 1 -0.000005415 0.000006738 -0.000000000 7 17 -0.000010792 -0.000051605 -0.000000000 8 1 0.000005415 -0.000006738 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070724 RMS 0.000032065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049052 RMS 0.000029670 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 2 3 4 5 DE= -4.58D-07 DEPred=-5.29D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 3.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03293 0.03293 Eigenvalues --- 0.03293 0.04751 0.11323 0.16000 0.21643 Eigenvalues --- 0.22000 0.23537 0.29539 0.34813 0.34911 Eigenvalues --- 0.64561 0.64754 0.75706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.40482236D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73880 0.32866 -0.06747 Iteration 1 RMS(Cart)= 0.00043100 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48436 0.00003 -0.00001 0.00003 0.00002 2.48439 R2 3.30626 0.00005 -0.00016 0.00035 0.00019 3.30645 R3 2.04882 -0.00001 -0.00000 -0.00001 -0.00002 2.04880 R4 2.39594 -0.00002 -0.00010 0.00012 0.00002 2.39596 R5 2.48436 0.00003 -0.00001 0.00003 0.00002 2.48439 R6 3.30626 0.00005 -0.00016 0.00035 0.00019 3.30645 R7 2.04882 -0.00001 -0.00000 -0.00001 -0.00002 2.04880 A1 2.14855 -0.00005 0.00010 -0.00029 -0.00019 2.14836 A2 2.15794 0.00002 -0.00002 0.00010 0.00008 2.15802 A3 1.97670 0.00002 -0.00009 0.00019 0.00011 1.97680 A4 2.14855 -0.00005 0.00010 -0.00029 -0.00019 2.14836 A5 2.15794 0.00002 -0.00002 0.00010 0.00008 2.15802 A6 1.97670 0.00002 -0.00009 0.00019 0.00011 1.97680 A7 3.14994 -0.00005 -0.00077 -0.00011 -0.00088 3.14906 A8 3.14994 -0.00005 -0.00077 -0.00011 -0.00088 3.14906 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 0.000049 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-6.944906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3147 -DE/DX = 0.0 ! ! R2 R(1,7) 1.7496 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2679 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3147 -DE/DX = 0.0 ! ! R6 R(4,5) 1.7496 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.1026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.641 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.2565 -DE/DX = 0.0 ! ! A4 A(3,4,5) 123.1026 -DE/DX = 0.0 ! ! A5 A(3,4,6) 123.641 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.2565 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 180.4784 -DE/DX = 0.0 ! ! A8 L(2,3,4,5,-1) 180.4784 -DE/DX = 0.0 ! ! A9 L(1,2,3,7,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(2,3,4,5,-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 0.014568 -0.012371 -0.000000 2 6 0 1.328737 -0.048601 -0.000000 3 6 0 2.596381 -0.072958 0.000000 4 6 0 3.910550 -0.109188 0.000000 5 17 0 4.906102 1.329551 0.000000 6 1 0 4.486073 -1.028010 0.000000 7 17 0 -0.980984 -1.451110 -0.000000 8 1 0 -0.560954 0.906451 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.582524 1.267878 0.000000 4 C 3.897185 2.582524 1.314668 0.000000 5 Cl 5.072264 3.833646 2.702192 1.749598 0.000000 6 H 4.585398 3.305754 2.117323 1.084187 2.394685 7 Cl 1.749598 2.702192 3.833646 5.072264 6.510749 8 H 1.084187 2.117323 3.305754 4.585398 5.483404 6 7 8 6 H 0.000000 7 Cl 5.483404 0.000000 8 H 5.405055 2.394685 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.002695 -1.948590 0.000000 2 6 0 -0.002695 -0.633933 0.000000 3 6 0 0.002695 0.633933 0.000000 4 6 0 -0.002695 1.948590 -0.000000 5 17 0 1.459003 2.910116 -0.000000 6 1 0 -0.907762 2.545510 -0.000000 7 17 0 -1.459003 -2.910116 -0.000000 8 1 0 0.907762 -2.545510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0927441 0.6077883 0.5899431 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56595-101.56595 -10.27668 -10.27668 -10.23617 Alpha occ. eigenvalues -- -10.23473 -9.48218 -9.48218 -7.24632 -7.24632 Alpha occ. eigenvalues -- -7.23654 -7.23654 -7.23578 -7.23578 -0.89081 Alpha occ. eigenvalues -- -0.88461 -0.80455 -0.73956 -0.66175 -0.54195 Alpha occ. eigenvalues -- -0.51653 -0.47263 -0.45997 -0.40121 -0.37330 Alpha occ. eigenvalues -- -0.32776 -0.32631 -0.32415 -0.29727 -0.24310 Alpha virt. eigenvalues -- -0.07452 -0.04984 0.03169 0.06408 0.12998 Alpha virt. eigenvalues -- 0.13744 0.19029 0.23780 0.30537 0.35103 Alpha virt. eigenvalues -- 0.36517 0.36685 0.39443 0.41734 0.43053 Alpha virt. eigenvalues -- 0.43517 0.44163 0.44322 0.47721 0.51000 Alpha virt. eigenvalues -- 0.53779 0.55177 0.62726 0.62738 0.69100 Alpha virt. eigenvalues -- 0.73658 0.77864 0.78367 0.83222 0.83709 Alpha virt. eigenvalues -- 0.84982 0.85026 0.85413 0.86266 0.86907 Alpha virt. eigenvalues -- 0.90844 0.94176 1.01253 1.02300 1.05575 Alpha virt. eigenvalues -- 1.06897 1.10617 1.15020 1.18131 1.28980 Alpha virt. eigenvalues -- 1.29423 1.45802 1.51614 1.58617 1.61637 Alpha virt. eigenvalues -- 1.65777 1.70403 1.78929 1.80939 1.96704 Alpha virt. eigenvalues -- 1.97631 2.07708 2.13367 2.18688 2.19168 Alpha virt. eigenvalues -- 2.29112 2.41448 2.81784 2.93543 3.02646 Alpha virt. eigenvalues -- 3.46196 4.00774 4.05805 4.25918 4.31891 Alpha virt. eigenvalues -- 4.38728 4.91512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.745450 0.628699 -0.378432 -0.008506 -0.000217 0.000139 2 C 0.628699 5.709022 -0.213332 -0.378432 -0.007392 0.008681 3 C -0.378432 -0.213332 5.709022 0.628699 -0.071687 -0.004397 4 C -0.008506 -0.378432 0.628699 5.745450 0.252253 0.333387 5 Cl -0.000217 -0.007392 -0.071687 0.252253 16.856641 -0.052255 6 H 0.000139 0.008681 -0.004397 0.333387 -0.052255 0.493145 7 Cl 0.252253 -0.071687 -0.007392 -0.000217 -0.000006 0.000016 8 H 0.333387 -0.004397 0.008681 0.000139 0.000016 -0.000003 7 8 1 C 0.252253 0.333387 2 C -0.071687 -0.004397 3 C -0.007392 0.008681 4 C -0.000217 0.000139 5 Cl -0.000006 0.000016 6 H 0.000016 -0.000003 7 Cl 16.856641 -0.052255 8 H -0.052255 0.493145 Mulliken charges: 1 1 C -0.572773 2 C 0.328839 3 C 0.328839 4 C -0.572773 5 Cl 0.022648 6 H 0.221286 7 Cl 0.022648 8 H 0.221286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.351487 2 C 0.328839 3 C 0.328839 4 C -0.351487 5 Cl 0.022648 7 Cl 0.022648 Electronic spatial extent (au): = 1624.9178 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0059 YY= -46.8052 ZZ= -48.9189 XY= -5.5785 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5707 YY= 0.7715 ZZ= -1.3422 XY= -5.5785 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.8370 YYYY= -1639.7598 ZZZZ= -51.8695 XXXY= -294.9763 XXXZ= 0.0000 YYYX= -331.5211 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.9804 XXZZ= -72.5237 YYZZ= -289.3117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -105.1147 N-N= 2.612847175980D+02 E-N=-3.065047676063D+03 KE= 1.069613562375D+03 Symmetry AG KE= 4.872826287671D+02 Symmetry BG KE= 4.820989849226D+01 Symmetry AU KE= 4.774942654005D+01 Symmetry BU KE= 4.863716085750D+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 trans dichl orocummulene\\0,1\C,0.014568109,-0.0123714545,0.\C,1.3287370395,-0.048 601389,0.\C,2.5963811002,-0.072957629,0.\C,3.9105500307,-0.1091875635, 0.\Cl,4.9061020356,1.3295507464,0.\H,4.4860725354,-1.0280097517,0.\Cl, -0.9809838959,-1.4511097644,0.\H,-0.5609543957,0.9064507337,0.\\Versio n=ES64L-G16RevC.01\State=1-AG\HF=-1073.9190811\RMSD=2.035e-09\RMSF=3.2 06e-05\Dipole=0.,0.,0.\Quadrupole=0.378947,0.618957,-0.997904,-4.14643 14,0.,0.\PG=C02H [SGH(C4H2Cl2)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 2 minutes 21.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:32:11 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-13362/529827/Gau-6475.chk" ------------------------------- C4H2Cl2 trans dichlorocummulene ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.014568109,-0.0123714545,0. C,0,1.3287370395,-0.048601389,0. C,0,2.5963811002,-0.072957629,0. C,0,3.9105500307,-0.1091875635,0. Cl,0,4.9061020356,1.3295507464,0. H,0,4.4860725354,-1.0280097517,0. Cl,0,-0.9809838959,-1.4511097644,0. H,0,-0.5609543957,0.9064507337,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3147 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.7496 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2679 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3147 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.7496 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.1026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.641 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 113.2565 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 123.1026 calculate D2E/DX2 analytically ! ! A5 A(3,4,6) 123.641 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.2565 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,7,-1) 180.4784 calculate D2E/DX2 analytically ! ! A8 L(2,3,4,5,-1) 180.4784 calculate D2E/DX2 analytically ! ! A9 L(1,2,3,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A10 L(2,3,4,5,-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 0.014568 -0.012371 -0.000000 2 6 0 1.328737 -0.048601 -0.000000 3 6 0 2.596381 -0.072958 0.000000 4 6 0 3.910550 -0.109188 0.000000 5 17 0 4.906102 1.329551 0.000000 6 1 0 4.486073 -1.028010 0.000000 7 17 0 -0.980984 -1.451110 -0.000000 8 1 0 -0.560954 0.906451 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.582524 1.267878 0.000000 4 C 3.897185 2.582524 1.314668 0.000000 5 Cl 5.072264 3.833646 2.702192 1.749598 0.000000 6 H 4.585398 3.305754 2.117323 1.084187 2.394685 7 Cl 1.749598 2.702192 3.833646 5.072264 6.510749 8 H 1.084187 2.117323 3.305754 4.585398 5.483404 6 7 8 6 H 0.000000 7 Cl 5.483404 0.000000 8 H 5.405055 2.394685 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 0.002695 -1.948590 -0.000000 2 6 0 -0.002695 -0.633933 0.000000 3 6 0 0.002695 0.633933 -0.000000 4 6 0 -0.002695 1.948590 0.000000 5 17 0 1.459003 2.910116 -0.000000 6 1 0 -0.907762 2.545510 0.000000 7 17 0 -1.459003 -2.910116 0.000000 8 1 0 0.907762 -2.545510 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0927441 0.6077883 0.5899431 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.2847175980 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-13362/529827/Gau-6475.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 (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -1073.91908113 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -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 0.22762071D+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= 2.55D+02 1.24D+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= 8.19D+01 2.38D+00. 15 vectors produced by pass 2 Test12= 1.44D-14 6.67D-09 XBig12= 4.17D+00 5.47D-01. 15 vectors produced by pass 3 Test12= 1.44D-14 6.67D-09 XBig12= 2.13D-01 1.34D-01. 15 vectors produced by pass 4 Test12= 1.44D-14 6.67D-09 XBig12= 2.00D-03 9.45D-03. 15 vectors produced by pass 5 Test12= 1.44D-14 6.67D-09 XBig12= 5.18D-06 6.95D-04. 11 vectors produced by pass 6 Test12= 1.44D-14 6.67D-09 XBig12= 1.04D-08 1.94D-05. 3 vectors produced by pass 7 Test12= 1.44D-14 6.67D-09 XBig12= 1.51D-11 7.11D-07. 1 vectors produced by pass 8 Test12= 1.44D-14 6.67D-09 XBig12= 3.02D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 75.92 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 (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56595-101.56595 -10.27668 -10.27668 -10.23617 Alpha occ. eigenvalues -- -10.23473 -9.48218 -9.48218 -7.24632 -7.24632 Alpha occ. eigenvalues -- -7.23654 -7.23654 -7.23578 -7.23578 -0.89081 Alpha occ. eigenvalues -- -0.88461 -0.80455 -0.73956 -0.66175 -0.54195 Alpha occ. eigenvalues -- -0.51653 -0.47263 -0.45997 -0.40121 -0.37330 Alpha occ. eigenvalues -- -0.32776 -0.32631 -0.32415 -0.29727 -0.24310 Alpha virt. eigenvalues -- -0.07452 -0.04984 0.03169 0.06408 0.12998 Alpha virt. eigenvalues -- 0.13744 0.19029 0.23780 0.30537 0.35103 Alpha virt. eigenvalues -- 0.36517 0.36685 0.39443 0.41734 0.43053 Alpha virt. eigenvalues -- 0.43517 0.44163 0.44322 0.47721 0.51000 Alpha virt. eigenvalues -- 0.53779 0.55177 0.62726 0.62738 0.69100 Alpha virt. eigenvalues -- 0.73658 0.77864 0.78367 0.83222 0.83709 Alpha virt. eigenvalues -- 0.84982 0.85026 0.85413 0.86266 0.86907 Alpha virt. eigenvalues -- 0.90844 0.94176 1.01253 1.02300 1.05575 Alpha virt. eigenvalues -- 1.06897 1.10617 1.15020 1.18131 1.28980 Alpha virt. eigenvalues -- 1.29423 1.45802 1.51614 1.58617 1.61637 Alpha virt. eigenvalues -- 1.65777 1.70403 1.78929 1.80939 1.96704 Alpha virt. eigenvalues -- 1.97631 2.07708 2.13367 2.18688 2.19168 Alpha virt. eigenvalues -- 2.29112 2.41448 2.81784 2.93543 3.02646 Alpha virt. eigenvalues -- 3.46196 4.00774 4.05805 4.25918 4.31891 Alpha virt. eigenvalues -- 4.38728 4.91512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.745450 0.628699 -0.378432 -0.008506 -0.000217 0.000139 2 C 0.628699 5.709022 -0.213332 -0.378432 -0.007392 0.008681 3 C -0.378432 -0.213332 5.709022 0.628699 -0.071687 -0.004397 4 C -0.008506 -0.378432 0.628699 5.745450 0.252253 0.333387 5 Cl -0.000217 -0.007392 -0.071687 0.252253 16.856641 -0.052255 6 H 0.000139 0.008681 -0.004397 0.333387 -0.052255 0.493145 7 Cl 0.252253 -0.071687 -0.007392 -0.000217 -0.000006 0.000016 8 H 0.333387 -0.004397 0.008681 0.000139 0.000016 -0.000003 7 8 1 C 0.252253 0.333387 2 C -0.071687 -0.004397 3 C -0.007392 0.008681 4 C -0.000217 0.000139 5 Cl -0.000006 0.000016 6 H 0.000016 -0.000003 7 Cl 16.856641 -0.052255 8 H -0.052255 0.493145 Mulliken charges: 1 1 C -0.572773 2 C 0.328839 3 C 0.328839 4 C -0.572773 5 Cl 0.022648 6 H 0.221286 7 Cl 0.022648 8 H 0.221286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.351487 2 C 0.328839 3 C 0.328839 4 C -0.351487 5 Cl 0.022648 7 Cl 0.022648 APT charges: 1 1 C 0.449441 2 C -0.097104 3 C -0.097104 4 C 0.449441 5 Cl -0.392076 6 H 0.039739 7 Cl -0.392076 8 H 0.039739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.489180 2 C -0.097104 3 C -0.097104 4 C 0.489180 5 Cl -0.392076 7 Cl -0.392076 Electronic spatial extent (au): = 1624.9178 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0059 YY= -46.8052 ZZ= -48.9189 XY= -5.5785 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5707 YY= 0.7715 ZZ= -1.3422 XY= -5.5785 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.8370 YYYY= -1639.7598 ZZZZ= -51.8695 XXXY= -294.9763 XXXZ= -0.0000 YYYX= -331.5211 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -308.9804 XXZZ= -72.5237 YYZZ= -289.3117 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -105.1147 N-N= 2.612847175980D+02 E-N=-3.065047674876D+03 KE= 1.069613561905D+03 Symmetry AG KE= 4.872826286002D+02 Symmetry BG KE= 4.820989842792D+01 Symmetry AU KE= 4.774942647710D+01 Symmetry BU KE= 4.863716083996D+02 Exact polarizability: 54.851 31.753 148.800 -0.000 -0.000 24.096 Approx polarizability: 78.715 45.089 273.411 0.000 0.000 33.694 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2039 -1.5442 -1.0883 -0.0036 -0.0033 -0.0031 Low frequencies --- 84.9268 99.0643 161.3607 Diagonal vibrational polarizability: 5.2478694 12.9197376 3.8635239 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 BU AU AG Frequencies -- 84.9268 99.0643 161.3607 Red. masses -- 9.9341 15.0939 19.2693 Frc consts -- 0.0422 0.0873 0.2956 IR Inten -- 0.6930 0.1868 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.22 0.00 -0.00 0.00 0.26 -0.34 -0.02 0.00 2 6 0.36 -0.22 0.00 -0.00 0.00 0.57 -0.33 -0.01 0.00 3 6 0.36 -0.22 0.00 -0.00 0.00 0.57 0.33 0.01 0.00 4 6 0.11 -0.22 0.00 -0.00 0.00 0.26 0.34 0.02 0.00 5 17 -0.16 0.17 -0.00 0.00 -0.00 -0.29 0.11 0.43 -0.00 6 1 -0.04 -0.45 0.00 -0.00 0.00 0.18 0.25 -0.11 0.00 7 17 -0.16 0.17 -0.00 0.00 -0.00 -0.29 -0.11 -0.43 -0.00 8 1 -0.04 -0.45 0.00 0.00 0.00 0.18 -0.25 0.11 -0.00 4 5 6 AU AG BU Frequencies -- 337.8359 479.1859 496.5854 Red. masses -- 3.7591 10.3085 12.7061 Frc consts -- 0.2528 1.3946 1.8461 IR Inten -- 2.5988 0.0000 17.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.28 0.13 -0.11 0.00 -0.12 0.26 0.00 2 6 -0.00 -0.00 -0.21 0.52 -0.04 0.00 0.47 0.28 -0.00 3 6 0.00 -0.00 -0.21 -0.52 0.04 -0.00 0.47 0.28 0.00 4 6 0.00 0.00 0.28 -0.13 0.11 0.00 -0.12 0.26 -0.00 5 17 -0.00 0.00 -0.04 0.14 0.14 -0.00 -0.12 -0.19 -0.00 6 1 0.00 0.00 0.62 0.06 0.39 -0.00 -0.26 0.05 -0.00 7 17 0.00 0.00 -0.04 -0.14 -0.14 -0.00 -0.12 -0.19 -0.00 8 1 -0.00 -0.00 0.62 -0.06 -0.39 0.00 -0.26 0.05 0.00 7 8 9 BG BG AG Frequencies -- 549.3381 733.6029 759.3370 Red. masses -- 4.0743 1.7392 7.5663 Frc consts -- 0.7244 0.5515 2.5704 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 0.16 0.44 -0.09 -0.00 2 6 0.00 0.00 0.37 -0.00 0.00 -0.09 -0.24 -0.03 0.00 3 6 0.00 0.00 -0.37 -0.00 0.00 0.09 0.24 0.03 -0.00 4 6 -0.00 0.00 0.01 0.00 -0.00 -0.16 -0.44 0.09 0.00 5 17 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.11 0.03 -0.00 6 1 -0.00 0.00 0.60 0.00 -0.00 0.68 -0.48 0.03 -0.00 7 17 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.11 -0.03 -0.00 8 1 -0.00 0.00 -0.60 0.00 0.00 -0.68 0.48 -0.03 0.00 10 11 12 BU AU AG Frequencies -- 777.4245 807.5185 1011.4398 Red. masses -- 7.4023 1.2682 3.6843 Frc consts -- 2.6359 0.4872 2.2207 IR Inten -- 260.0322 66.3578 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.07 -0.00 0.00 0.00 -0.10 0.05 0.32 0.00 2 6 -0.11 0.08 0.00 -0.00 0.00 0.03 0.05 0.10 -0.00 3 6 -0.11 0.08 -0.00 -0.00 -0.00 0.03 -0.05 -0.10 -0.00 4 6 0.45 0.07 0.00 0.00 -0.00 -0.10 -0.05 -0.32 0.00 5 17 -0.13 -0.06 -0.00 -0.00 0.00 0.00 0.04 0.02 -0.00 6 1 0.49 0.13 -0.00 0.00 -0.00 0.70 -0.21 -0.58 -0.00 7 17 -0.13 -0.06 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 8 1 0.49 0.13 0.00 0.00 0.00 0.70 0.21 0.58 -0.00 13 14 15 BU AG BU Frequencies -- 1265.6795 1309.0200 1693.8109 Red. masses -- 1.1009 1.3045 9.6749 Frc consts -- 1.0390 1.3170 16.3541 IR Inten -- 47.7715 0.0000 127.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.04 0.10 0.00 0.03 0.45 0.00 2 6 0.03 -0.04 -0.00 -0.03 0.03 -0.00 0.00 -0.44 0.00 3 6 0.03 -0.04 0.00 0.03 -0.03 -0.00 0.00 -0.44 -0.00 4 6 -0.04 -0.02 -0.00 -0.04 -0.10 0.00 0.03 0.45 -0.00 5 17 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 6 1 0.38 0.59 0.00 0.41 0.56 -0.00 -0.32 0.06 0.00 7 17 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 1 0.38 0.59 -0.00 -0.41 -0.56 -0.00 -0.32 0.06 -0.00 16 17 18 AG AG BU Frequencies -- 2208.2700 3229.3174 3230.1902 Red. masses -- 11.4112 1.0909 1.0924 Frc consts -- 32.7858 6.7028 6.7156 IR Inten -- 0.0000 0.0000 20.9994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.20 -0.00 0.05 -0.04 -0.00 -0.05 0.04 -0.00 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 -0.05 0.04 -0.00 -0.05 0.04 0.00 5 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.12 0.11 0.00 0.58 -0.40 -0.00 0.58 -0.40 -0.00 7 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.12 -0.11 0.00 -0.58 0.40 0.00 0.58 -0.40 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 89.820544 2969.358085 3059.178629 X 0.394330 0.918969 0.000000 Y 0.918969 -0.394330 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.96430 0.02917 0.02831 Rotational constants (GHZ): 20.09274 0.60779 0.58994 Zero-point vibrational energy 115044.3 (Joules/Mol) 27.49625 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.19 142.53 232.16 486.07 689.44 (Kelvin) 714.48 790.37 1055.49 1092.52 1118.54 1161.84 1455.24 1821.03 1883.39 2437.02 3177.21 4646.27 4647.52 Zero-point correction= 0.043818 (Hartree/Particle) Thermal correction to Energy= 0.050220 Thermal correction to Enthalpy= 0.051164 Thermal correction to Gibbs Free Energy= 0.012634 Sum of electronic and zero-point Energies= -1073.875263 Sum of electronic and thermal Energies= -1073.868861 Sum of electronic and thermal Enthalpies= -1073.867917 Sum of electronic and thermal Free Energies= -1073.906447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.514 20.586 81.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.260 Rotational 0.889 2.981 26.814 Vibrational 29.736 14.625 14.019 Vibration 1 0.601 1.960 3.774 Vibration 2 0.604 1.950 3.473 Vibration 3 0.622 1.890 2.534 Vibration 4 0.718 1.600 1.222 Vibration 5 0.836 1.296 0.712 Vibration 6 0.852 1.258 0.667 Vibration 7 0.905 1.141 0.546 Q Log10(Q) Ln(Q) Total Bot 0.154448D-05 -5.811219 -13.380826 Total V=0 0.220635D+15 14.343674 33.027531 Vib (Bot) 0.185000D-18 -18.732829 -43.133932 Vib (Bot) 1 0.242305D+01 0.384362 0.885025 Vib (Bot) 2 0.207203D+01 0.316396 0.728530 Vib (Bot) 3 0.125235D+01 0.097726 0.225023 Vib (Bot) 4 0.550380D+00 -0.259337 -0.597146 Vib (Bot) 5 0.349265D+00 -0.456844 -1.051923 Vib (Bot) 6 0.331968D+00 -0.478904 -1.102718 Vib (Bot) 7 0.285857D+00 -0.543852 -1.252265 Vib (V=0) 0.264280D+02 1.422065 3.274425 Vib (V=0) 1 0.297410D+01 0.473355 1.089940 Vib (V=0) 2 0.263151D+01 0.420204 0.967556 Vib (V=0) 3 0.184848D+01 0.266814 0.614361 Vib (V=0) 4 0.124358D+01 0.094675 0.217998 Vib (V=0) 5 0.110991D+01 0.045287 0.104276 Vib (V=0) 6 0.110017D+01 0.041459 0.095464 Vib (V=0) 7 0.107595D+01 0.031791 0.073200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516384D+08 7.712972 17.759775 Rotational 0.161673D+06 5.208637 11.993330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027858 0.000070715 -0.000000000 2 6 0.000053816 0.000028441 0.000000000 3 6 -0.000053816 -0.000028441 -0.000000000 4 6 0.000027858 -0.000070715 0.000000000 5 17 0.000010792 0.000051602 0.000000000 6 1 -0.000005413 0.000006736 -0.000000000 7 17 -0.000010792 -0.000051602 -0.000000000 8 1 0.000005413 -0.000006736 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070715 RMS 0.000032062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049049 RMS 0.000029668 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 --- 0.01523 0.01759 0.02604 0.03864 0.05378 Eigenvalues --- 0.06255 0.09252 0.10310 0.11556 0.15545 Eigenvalues --- 0.15940 0.24290 0.24339 0.36722 0.36750 Eigenvalues --- 0.61883 0.67336 0.81908 Angle between quadratic step and forces= 34.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055341 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.32D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48436 0.00003 0.00000 0.00005 0.00005 2.48441 R2 3.30626 0.00005 0.00000 0.00028 0.00028 3.30654 R3 2.04882 -0.00001 0.00000 -0.00005 -0.00005 2.04877 R4 2.39594 -0.00002 0.00000 -0.00002 -0.00002 2.39592 R5 2.48436 0.00003 0.00000 0.00005 0.00005 2.48441 R6 3.30626 0.00005 0.00000 0.00028 0.00028 3.30654 R7 2.04882 -0.00001 0.00000 -0.00005 -0.00005 2.04877 A1 2.14855 -0.00005 0.00000 -0.00037 -0.00037 2.14818 A2 2.15794 0.00002 0.00000 0.00027 0.00027 2.15821 A3 1.97670 0.00002 0.00000 0.00009 0.00009 1.97679 A4 2.14855 -0.00005 0.00000 -0.00037 -0.00037 2.14818 A5 2.15794 0.00002 0.00000 0.00027 0.00027 2.15821 A6 1.97670 0.00002 0.00000 0.00009 0.00009 1.97679 A7 3.14994 -0.00005 0.00000 -0.00090 -0.00090 3.14904 A8 3.14994 -0.00005 0.00000 -0.00090 -0.00090 3.14904 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 0.000049 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-8.309934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3147 -DE/DX = 0.0 ! ! R2 R(1,7) 1.7496 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2679 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3147 -DE/DX = 0.0 ! ! R6 R(4,5) 1.7496 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.1026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.641 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.2565 -DE/DX = 0.0 ! ! A4 A(3,4,5) 123.1026 -DE/DX = 0.0 ! ! A5 A(3,4,6) 123.641 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.2565 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 180.4784 -DE/DX = 0.0 ! ! A8 L(2,3,4,5,-1) 180.4784 -DE/DX = 0.0 ! ! A9 L(1,2,3,7,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(2,3,4,5,-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 Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 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 0.759158D+02 0.112496D+02 0.125168D+02 aniso 0.125246D+03 0.185595D+02 0.206502D+02 xx 0.150238D+03 0.222630D+02 0.247709D+02 yx 0.295144D+02 0.437359D+01 0.486627D+01 yy 0.534130D+02 0.791498D+01 0.880661D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.240965D+02 0.357073D+01 0.397297D+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 trans dichlorocummulene\\0,1\C,0.014568109,-0.0123714545, 0.\C,1.3287370395,-0.048601389,0.\C,2.5963811002,-0.072957629,0.\C,3.9 105500307,-0.1091875635,0.\Cl,4.9061020356,1.3295507464,0.\H,4.4860725 354,-1.0280097517,0.\Cl,-0.9809838959,-1.4511097644,0.\H,-0.5609543957 ,0.9064507337,0.\\Version=ES64L-G16RevC.01\State=1-AG\HF=-1073.9190811 \RMSD=1.091e-09\RMSF=3.206e-05\ZeroPoint=0.0438181\Thermal=0.05022\ETo t=-1073.8688612\HTot=-1073.867917\GTot=-1073.9064472\Dipole=0.,0.,0.\D ipoleDeriv=0.8173336,0.418766,0.,0.9292929,0.7182114,0.,0.,0.,-0.18722 31,-0.1592077,-0.1353297,0.,-0.0744202,-0.184538,0.,0.,0.,0.0524343,-0 .1592077,-0.1353297,0.,-0.0744202,-0.184538,0.,0.,0.,0.0524343,0.81733 36,0.418766,0.,0.9292929,0.7182114,0.,0.,0.,-0.1872231,-0.6416626,-0.2 382912,0.,-0.7497027,-0.4890606,0.,0.,0.,-0.045504,-0.0164633,-0.04514 5,0.,-0.10517,-0.0446128,0.,0.,0.,0.1802929,-0.6416625,-0.2382912,0.,- 0.7497027,-0.4890606,0.,0.,0.,-0.045504,-0.0164633,-0.045145,0.,-0.105 17,-0.0446128,0.,0.,0.,0.1802929\Polar=150.238101,29.5144176,53.412961 8,0.,0.,24.0964852\Quadrupole=0.3789463,0.6189575,-0.9979037,-4.146430 9,0.,0.\PG=C02H [SGH(C4H2Cl2)]\NImag=0\\0.79628406,-0.12204044,0.45750 229,0.,0.,0.08447891,-0.55001891,0.04089861,0.,1.36697897,0.02353942,- 0.07759589,0.,-0.02248957,0.10525815,0.,0.,-0.04374637,0.,0.,0.0811829 3,-0.07026956,-0.00116480,0.,-0.69845463,0.00572742,0.,1.36697897,0.00 280694,0.00283373,0.,0.00572742,-0.03055877,0.,-0.02248957,0.10525815, 0.,0.,0.00635356,0.,0.,-0.05859108,0.,0.,0.08118293,0.02206657,-0.0016 6877,0.,-0.07026956,0.00280694,0.,-0.55001891,0.02353942,0.,0.79628406 ,-0.00166877,0.00519366,0.,-0.00116480,0.00283373,0.,0.04089861,-0.077 59589,0.,-0.12204044,0.45750229,0.,0.,0.00133662,0.,0.,0.00635356,0.,0 .,-0.04374637,0.,0.,0.08447891,-0.00049673,0.00378332,0.,0.00872391,-0 .00171204,0.,-0.03797749,-0.03201206,0.,-0.06627202,-0.06079790,0.,0.0 9506413,-0.00102639,0.00308648,0.,0.00967516,-0.00104489,0.,-0.0314513 6,-0.00638869,0.,-0.04615906,-0.13131592,0.,0.09402837,0.16103466,0.,0 .,-0.00040237,0.,0.,0.00302841,0.,0.,0.00412474,0.,0.,-0.01884918,0.,0 .,0.00787891,0.00069152,-0.00067569,0.,0.00070911,0.00062838,0.,-0.019 69139,0.02351151,0.,-0.13198492,0.14166569,0.,0.00289399,-0.02327181,0 .,0.14836886,0.00106826,0.00026674,0.,-0.00255100,-0.00049782,0.,0.001 35555,0.00799418,0.,0.14348005,-0.25997110,0.,-0.00130621,-0.02299025, 0.,-0.14134932,0.27582545,0.,0.,0.00045788,0.,0.,0.00267218,0.,0.,0.00 497563,0.,0.,-0.02962905,0.,0.,0.00473420,0.,0.,0.01667513,-0.06627202 ,-0.06079790,0.,-0.03797749,-0.03201206,0.,0.00872391,-0.00171204,0.,- 0.00049673,0.00378332,0.,-0.00117590,-0.00141361,0.,-0.00075989,-0.000 56987,0.,0.09506413,-0.04615906,-0.13131592,0.,-0.03145136,-0.00638869 ,0.,0.00967516,-0.00104489,0.,-0.00102639,0.00308648,0.,-0.00141361,-0 .00181967,0.,-0.00038130,-0.00056172,0.,0.09402837,0.16103466,0.,0.,-0 .01884918,0.,0.,0.00412474,0.,0.,0.00302841,0.,0.,-0.00040237,0.,0.,0. 00287905,0.,0.,-0.00339376,0.,0.,0.00787891,-0.13198492,0.14166569,0., -0.01969139,0.02351151,0.,0.00070911,0.00062838,0.,0.00069152,-0.00067 569,0.,-0.00075989,-0.00038130,0.,-0.00022728,-0.00012745,0.,0.0028939 9,-0.02327181,0.,0.14836886,0.14348005,-0.25997110,0.,0.00135555,0.007 99418,0.,-0.00255100,-0.00049782,0.,0.00106826,0.00026674,0.,-0.000569 87,-0.00056172,0.,-0.00012745,-0.00006549,0.,-0.00130621,-0.02299025,0 .,-0.14134932,0.27582545,0.,0.,-0.02962905,0.,0.,0.00497563,0.,0.,0.00 267218,0.,0.,0.00045788,0.,0.,-0.00339376,0.,0.,0.00350780,0.,0.,0.004 73420,0.,0.,0.01667513\\0.00002786,-0.00007071,0.,-0.00005382,-0.00002 844,0.,0.00005382,0.00002844,0.,-0.00002786,0.00007071,0.,-0.00001079, -0.00005160,0.,0.00000541,-0.00000674,0.,0.00001079,0.00005160,0.,-0.0 0000541,0.00000674,0.\\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:32:21 2020.