Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254281/Gau-25008.inp" -scrdir="/scratch/webmo-13362/254281/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25009. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Apr-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C2H2Cl2 trans ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 Cl 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.76 B4 1.09 B5 1.76 A1 120. A2 120. A3 120. A4 120. D1 180. D2 180. D3 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(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.76 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 estimate D2E/DX2 ! ! R5 R(2,4) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.309000 3 1 0 0.943968 0.000000 1.854000 4 17 0 -1.524205 0.000000 2.189000 5 1 0 -0.943968 0.000000 -0.545000 6 17 0 1.524205 0.000000 -0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 H 2.080479 1.090000 0.000000 4 Cl 2.667381 1.760000 2.490803 0.000000 5 H 1.090000 2.080479 3.052786 2.794894 0.000000 6 Cl 1.760000 2.667381 2.794894 4.325686 2.490803 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.373997 0.537119 0.000000 2 6 0 0.373997 -0.537119 0.000000 3 1 0 1.460095 -0.444970 0.000000 4 17 0 -0.373997 -2.130262 0.000000 5 1 0 -1.460095 0.444970 0.000000 6 17 0 0.373997 2.130262 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.4712217 1.5199073 1.4771203 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4277254723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.43D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (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=4419842. 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) = -997.775191921 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56737-101.56737 -10.26606 -10.26501 -9.48342 Alpha occ. eigenvalues -- -9.48341 -7.24766 -7.24764 -7.23751 -7.23751 Alpha occ. eigenvalues -- -7.23726 -7.23725 -0.90230 -0.86448 -0.74502 Alpha occ. eigenvalues -- -0.59653 -0.49749 -0.47575 -0.41320 -0.39653 Alpha occ. eigenvalues -- -0.35135 -0.33076 -0.32861 -0.26378 Alpha virt. eigenvalues -- -0.01509 -0.00722 0.03712 0.10892 0.19001 Alpha virt. eigenvalues -- 0.25645 0.35579 0.38882 0.40552 0.42328 Alpha virt. eigenvalues -- 0.42877 0.43424 0.43942 0.46338 0.47457 Alpha virt. eigenvalues -- 0.54598 0.60150 0.61893 0.76546 0.77203 Alpha virt. eigenvalues -- 0.83041 0.83886 0.84101 0.84112 0.85746 Alpha virt. eigenvalues -- 0.85975 0.87796 0.88185 0.99288 1.03591 Alpha virt. eigenvalues -- 1.04722 1.05851 1.17178 1.29776 1.43138 Alpha virt. eigenvalues -- 1.57954 1.86319 1.90709 1.94210 2.07489 Alpha virt. eigenvalues -- 2.27582 2.34936 2.57306 2.68860 4.01559 Alpha virt. eigenvalues -- 4.10519 4.28407 4.33187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095224 0.615143 -0.048903 -0.069911 0.372888 0.238700 2 C 0.615143 5.095224 0.372888 0.238700 -0.048903 -0.069911 3 H -0.048903 0.372888 0.497335 -0.034239 0.004398 0.002074 4 Cl -0.069911 0.238700 -0.034239 16.862533 0.002074 0.004146 5 H 0.372888 -0.048903 0.004398 0.002074 0.497335 -0.034239 6 Cl 0.238700 -0.069911 0.002074 0.004146 -0.034239 16.862533 Mulliken charges: 1 1 C -0.203142 2 C -0.203142 3 H 0.206446 4 Cl -0.003304 5 H 0.206446 6 Cl -0.003304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003304 2 C 0.003304 4 Cl -0.003304 6 Cl -0.003304 Electronic spatial extent (au): = 686.2512 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= -34.0916 YY= -39.7291 ZZ= -38.1969 XY= -0.6993 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2476 YY= -2.3899 ZZ= -0.8577 XY= -0.6993 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= -77.8494 YYYY= -714.1110 ZZZZ= -40.9603 XXXY= -52.5756 XXXZ= 0.0000 YYYX= -33.3658 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.8332 XXZZ= -21.4813 YYZZ= -133.4413 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.3925 N-N= 1.744277254723D+02 E-N=-2.715065500659D+03 KE= 9.941903926994D+02 Symmetry AG KE= 4.521551225881D+02 Symmetry BG KE= 4.557430943705D+01 Symmetry AU KE= 4.818385093907D+01 Symmetry BU KE= 4.482771097352D+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 -0.003543438 0.000000000 -0.022121626 2 6 0.003543438 0.000000000 0.022121626 3 1 -0.009302451 0.000000000 0.008313047 4 17 0.010571857 0.000000000 0.000250977 5 1 0.009302451 0.000000000 -0.008313047 6 17 -0.010571857 0.000000000 -0.000250977 ------------------------------------------------------------------- Cartesian Forces: Max 0.022121626 RMS 0.009245971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030691993 RMS 0.010896471 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-5.87816529D-03 EMin= 3.29251128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06390895 RMS(Int)= 0.00147687 Iteration 2 RMS(Cart)= 0.00144886 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.39D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03069 0.00000 0.04697 0.04697 2.52062 R2 2.05980 -0.00389 0.00000 -0.01100 -0.01100 2.04880 R3 3.32592 -0.00904 0.00000 -0.02999 -0.02999 3.29592 R4 2.05980 -0.00389 0.00000 -0.01100 -0.01100 2.04880 R5 3.32592 -0.00904 0.00000 -0.02999 -0.02999 3.29592 A1 2.09440 0.01013 0.00000 0.06435 0.06435 2.15874 A2 2.09440 0.00413 0.00000 0.01827 0.01827 2.11267 A3 2.09440 -0.01425 0.00000 -0.08262 -0.08262 2.01178 A4 2.09440 0.01013 0.00000 0.06435 0.06435 2.15874 A5 2.09440 0.00413 0.00000 0.01827 0.01827 2.11267 A6 2.09440 -0.01425 0.00000 -0.08262 -0.08262 2.01178 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 0.030692 0.000450 NO RMS Force 0.010896 0.000300 NO Maximum Displacement 0.125257 0.001800 NO RMS Displacement 0.063597 0.001200 NO Predicted change in Energy=-3.017989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001835 0.000000 -0.012426 2 6 0 0.001835 0.000000 1.321426 3 1 0 0.905614 0.000000 1.920283 4 17 0 -1.489958 0.000000 2.225048 5 1 0 -0.905614 0.000000 -0.611283 6 17 0 1.489958 0.000000 -0.916048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333856 0.000000 3 H 2.135141 1.084180 0.000000 4 Cl 2.687155 1.744128 2.414881 0.000000 5 H 1.084180 2.135141 3.112776 2.895900 0.000000 6 Cl 1.744128 2.687155 2.895900 4.329710 2.414881 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.370866 0.554303 0.000000 2 6 0 0.370866 -0.554303 0.000000 3 1 0 1.455044 -0.552440 0.000000 4 17 0 -0.370866 -2.132852 0.000000 5 1 0 -1.455044 0.552440 0.000000 6 17 0 0.370866 2.132852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.2469488 1.5146770 1.4720025 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.3363929034 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.87D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254281/Gau-25009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000461 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4419842. 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) = -997.778318280 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561755 0.000000000 0.005520588 2 6 -0.000561755 0.000000000 -0.005520588 3 1 -0.001441155 0.000000000 0.000742856 4 17 0.001305004 0.000000000 0.000505027 5 1 0.001441155 0.000000000 -0.000742856 6 17 -0.001305004 0.000000000 -0.000505027 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520588 RMS 0.001982684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269952 RMS 0.001550872 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-03 DEPred=-3.02D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9155D-01 Trust test= 1.04D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70789 R2 0.00062 0.34732 R3 -0.00483 -0.00131 0.29382 R4 0.00062 -0.00081 -0.00131 0.34732 R5 -0.00483 -0.00131 -0.00157 -0.00131 0.29382 A1 0.00524 0.00156 0.00192 0.00156 0.00192 A2 -0.00768 0.00158 0.00319 0.00158 0.00319 A3 -0.00631 -0.00204 -0.00256 -0.00204 -0.00256 A4 0.00524 0.00156 0.00192 0.00156 0.00192 A5 -0.00768 0.00158 0.00319 0.00158 0.00319 A6 -0.00631 -0.00204 -0.00256 -0.00204 -0.00256 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15767 A2 -0.00373 0.24759 A3 0.00310 0.00483 0.15587 A4 -0.00233 -0.00373 0.00310 0.15767 A5 -0.00373 -0.00241 0.00483 -0.00373 0.24759 A6 0.00310 0.00483 -0.00413 0.00310 0.00483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15587 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.14492 0.16000 Eigenvalues --- 0.21645 0.22000 0.29267 0.29539 0.34679 Eigenvalues --- 0.34813 0.70838 RFO step: Lambda=-1.07465143D-04 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.06789. Iteration 1 RMS(Cart)= 0.00866671 RMS(Int)= 0.00003616 Iteration 2 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52062 -0.00427 0.00319 -0.00946 -0.00627 2.51435 R2 2.04880 -0.00079 -0.00075 -0.00184 -0.00259 2.04622 R3 3.29592 -0.00086 -0.00204 -0.00154 -0.00357 3.29235 R4 2.04880 -0.00079 -0.00075 -0.00184 -0.00259 2.04622 R5 3.29592 -0.00086 -0.00204 -0.00154 -0.00357 3.29235 A1 2.15874 0.00068 0.00437 0.00248 0.00685 2.16559 A2 2.11267 0.00151 0.00124 0.00637 0.00761 2.12028 A3 2.01178 -0.00219 -0.00561 -0.00886 -0.01447 1.99731 A4 2.15874 0.00068 0.00437 0.00248 0.00685 2.16559 A5 2.11267 0.00151 0.00124 0.00637 0.00761 2.12028 A6 2.01178 -0.00219 -0.00561 -0.00886 -0.01447 1.99731 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 0.004270 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.015120 0.001800 NO RMS Displacement 0.008665 0.001200 NO Predicted change in Energy=-6.645682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000398 0.000000 -0.010769 2 6 0 0.000398 0.000000 1.319769 3 1 0 0.897613 0.000000 1.925976 4 17 0 -1.484826 0.000000 2.230537 5 1 0 -0.897613 0.000000 -0.616976 6 17 0 1.484826 0.000000 -0.921537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330539 0.000000 3 H 2.134808 1.082811 0.000000 4 Cl 2.688303 1.742236 2.401826 0.000000 5 H 1.082811 2.134808 3.112786 2.907429 0.000000 6 Cl 1.742236 2.688303 2.907429 4.330634 2.401826 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.367680 0.554432 0.000000 2 6 0 0.367680 -0.554432 0.000000 3 1 0 1.450445 -0.564417 0.000000 4 17 0 -0.367680 -2.133872 0.000000 5 1 0 -1.450445 0.564417 0.000000 6 17 0 0.367680 2.133872 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.8118351 1.5138134 1.4716302 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4382317512 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.78D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254281/Gau-25009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000537 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -997.778391524 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164902 0.000000000 0.001509819 2 6 -0.000164902 0.000000000 -0.001509819 3 1 0.000106921 0.000000000 0.000176382 4 17 -0.000230040 0.000000000 0.000295138 5 1 -0.000106921 0.000000000 -0.000176382 6 17 0.000230040 0.000000000 -0.000295138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509819 RMS 0.000525919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034121 RMS 0.000329245 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.32D-05 DEPred=-6.65D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.2669D-01 7.9753D-02 Trust test= 1.10D+00 RLast= 2.66D-02 DXMaxT set to 4.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66566 R2 -0.00041 0.35069 R3 -0.00363 0.00370 0.30111 R4 -0.00041 0.00256 0.00370 0.35069 R5 -0.00363 0.00370 0.00572 0.00370 0.30111 A1 0.01328 0.00038 -0.00032 0.00038 -0.00032 A2 0.01105 0.00166 0.00212 0.00166 0.00212 A3 -0.01932 0.00244 0.00484 0.00244 0.00484 A4 0.01328 0.00038 -0.00032 0.00038 -0.00032 A5 0.01105 0.00166 0.00212 0.00166 0.00212 A6 -0.01932 0.00244 0.00484 0.00244 0.00484 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15649 A2 -0.00741 0.23901 A3 0.00389 0.01038 0.15834 A4 -0.00351 -0.00741 0.00389 0.15649 A5 -0.00741 -0.01099 0.01038 -0.00741 0.23901 A6 0.00389 0.01038 -0.00166 0.00389 0.01038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15834 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.13813 0.16000 Eigenvalues --- 0.20831 0.22000 0.29539 0.30585 0.34813 Eigenvalues --- 0.35448 0.66827 RFO step: Lambda=-2.96207787D-06 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.10063. Iteration 1 RMS(Cart)= 0.00105067 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51435 -0.00103 -0.00063 -0.00106 -0.00169 2.51267 R2 2.04622 0.00019 -0.00026 0.00079 0.00053 2.04674 R3 3.29235 0.00035 -0.00036 0.00149 0.00113 3.29348 R4 2.04622 0.00019 -0.00026 0.00079 0.00053 2.04674 R5 3.29235 0.00035 -0.00036 0.00149 0.00113 3.29348 A1 2.16559 -0.00006 0.00069 -0.00055 0.00014 2.16574 A2 2.12028 0.00027 0.00077 0.00073 0.00150 2.12177 A3 1.99731 -0.00021 -0.00146 -0.00018 -0.00164 1.99567 A4 2.16559 -0.00006 0.00069 -0.00055 0.00014 2.16574 A5 2.12028 0.00027 0.00077 0.00073 0.00150 2.12177 A6 1.99731 -0.00021 -0.00146 -0.00018 -0.00164 1.99567 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 0.001034 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.129508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000022 0.000000 -0.010323 2 6 0 -0.000022 0.000000 1.319323 3 1 0 0.896954 0.000000 1.926382 4 17 0 -1.484969 0.000000 2.231687 5 1 0 -0.896954 0.000000 -0.617382 6 17 0 1.484969 0.000000 -0.922687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329646 0.000000 3 H 2.134318 1.083091 0.000000 4 Cl 2.689202 1.742836 2.401410 0.000000 5 H 1.083091 2.134318 3.112690 2.909116 0.000000 6 Cl 1.742836 2.689202 2.909116 4.332506 2.401410 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.367101 0.554281 0.000000 2 6 0 0.367101 -0.554281 0.000000 3 1 0 1.450138 -0.565076 0.000000 4 17 0 -0.367101 -2.134921 0.000000 5 1 0 -1.450138 0.565076 0.000000 6 17 0 0.367101 2.134921 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9130257 1.5125117 1.4704783 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.3947244330 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.76D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254281/Gau-25009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000147 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -997.778393809 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094927 0.000000000 0.000181930 2 6 0.000094927 0.000000000 -0.000181930 3 1 -0.000010121 0.000000000 0.000019204 4 17 -0.000079600 0.000000000 0.000024938 5 1 0.000010121 0.000000000 -0.000019204 6 17 0.000079600 0.000000000 -0.000024938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181930 RMS 0.000074191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133470 RMS 0.000045604 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.28D-06 DEPred=-2.13D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-03 DXNew= 8.2669D-01 1.1945D-02 Trust test= 1.07D+00 RLast= 3.98D-03 DXMaxT set to 4.92D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62918 R2 0.00677 0.35087 R3 0.02243 0.00109 0.29219 R4 0.00677 0.00274 0.00109 0.35087 R5 0.02243 0.00109 -0.00320 0.00109 0.29219 A1 0.02547 -0.00038 -0.00152 -0.00038 -0.00152 A2 0.01834 0.00236 -0.00206 0.00236 -0.00206 A3 -0.01218 -0.00004 0.00450 -0.00004 0.00450 A4 0.02547 -0.00038 -0.00152 -0.00038 -0.00152 A5 0.01834 0.00236 -0.00206 0.00236 -0.00206 A6 -0.01218 -0.00004 0.00450 -0.00004 0.00450 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15795 A2 -0.01012 0.24084 A3 0.00727 0.00645 0.16017 A4 -0.00205 -0.01012 0.00727 0.15795 A5 -0.01012 -0.00916 0.00645 -0.01012 0.24084 A6 0.00727 0.00645 0.00017 0.00727 0.00645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16017 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.13528 0.16000 Eigenvalues --- 0.22000 0.22060 0.28744 0.29539 0.34813 Eigenvalues --- 0.35341 0.63552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.02979272D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09390 -0.09390 Iteration 1 RMS(Cart)= 0.00007790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51267 -0.00013 -0.00016 -0.00009 -0.00024 2.51242 R2 2.04674 0.00001 0.00005 -0.00003 0.00002 2.04677 R3 3.29348 0.00008 0.00011 0.00018 0.00029 3.29377 R4 2.04674 0.00001 0.00005 -0.00003 0.00002 2.04677 R5 3.29348 0.00008 0.00011 0.00018 0.00029 3.29377 A1 2.16574 0.00002 0.00001 0.00013 0.00015 2.16588 A2 2.12177 -0.00002 0.00014 -0.00020 -0.00006 2.12172 A3 1.99567 0.00000 -0.00015 0.00007 -0.00009 1.99559 A4 2.16574 0.00002 0.00001 0.00013 0.00015 2.16588 A5 2.12177 -0.00002 0.00014 -0.00020 -0.00006 2.12172 A6 1.99567 0.00000 -0.00015 0.00007 -0.00009 1.99559 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 0.000133 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-4.277203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3296 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.7428 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0831 -DE/DX = 0.0 ! ! R5 R(2,4) 1.7428 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 124.0877 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5688 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.3436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0877 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.5688 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.3436 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000022 0.000000 -0.010323 2 6 0 -0.000022 0.000000 1.319323 3 1 0 0.896954 0.000000 1.926382 4 17 0 -1.484969 0.000000 2.231687 5 1 0 -0.896954 0.000000 -0.617382 6 17 0 1.484969 0.000000 -0.922687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329646 0.000000 3 H 2.134318 1.083091 0.000000 4 Cl 2.689202 1.742836 2.401410 0.000000 5 H 1.083091 2.134318 3.112690 2.909116 0.000000 6 Cl 1.742836 2.689202 2.909116 4.332506 2.401410 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.367101 0.554281 0.000000 2 6 0 0.367101 -0.554281 0.000000 3 1 0 1.450138 -0.565076 0.000000 4 17 0 -0.367101 -2.134921 0.000000 5 1 0 -1.450138 0.565076 0.000000 6 17 0 0.367101 2.134921 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9130257 1.5125117 1.4704783 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56590-101.56590 -10.26776 -10.26686 -9.48233 Alpha occ. eigenvalues -- -9.48232 -7.24643 -7.24641 -7.23652 -7.23651 Alpha occ. eigenvalues -- -7.23612 -7.23611 -0.90291 -0.86817 -0.73900 Alpha occ. eigenvalues -- -0.60050 -0.49326 -0.48645 -0.41317 -0.39637 Alpha occ. eigenvalues -- -0.35258 -0.33008 -0.32606 -0.25987 Alpha virt. eigenvalues -- -0.01917 -0.00040 0.04793 0.10752 0.18829 Alpha virt. eigenvalues -- 0.25661 0.35343 0.38351 0.39790 0.42413 Alpha virt. eigenvalues -- 0.43133 0.43476 0.43981 0.46733 0.48607 Alpha virt. eigenvalues -- 0.54926 0.59502 0.60107 0.76459 0.76932 Alpha virt. eigenvalues -- 0.83555 0.83974 0.84202 0.84548 0.85635 Alpha virt. eigenvalues -- 0.86635 0.87389 0.87901 0.98051 1.03151 Alpha virt. eigenvalues -- 1.06605 1.06908 1.17493 1.27285 1.42589 Alpha virt. eigenvalues -- 1.59098 1.86116 1.91144 1.95426 2.04054 Alpha virt. eigenvalues -- 2.24955 2.32569 2.61539 2.66500 4.01169 Alpha virt. eigenvalues -- 4.11056 4.29208 4.33421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103237 0.605965 -0.044243 -0.066742 0.374607 0.238787 2 C 0.605965 5.103237 0.374607 0.238787 -0.044243 -0.066742 3 H -0.044243 0.374607 0.497596 -0.043650 0.003692 0.001309 4 Cl -0.066742 0.238787 -0.043650 16.865491 0.001309 0.003882 5 H 0.374607 -0.044243 0.003692 0.001309 0.497596 -0.043650 6 Cl 0.238787 -0.066742 0.001309 0.003882 -0.043650 16.865491 Mulliken charges: 1 1 C -0.211611 2 C -0.211611 3 H 0.210689 4 Cl 0.000923 5 H 0.210689 6 Cl 0.000923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000923 2 C -0.000923 4 Cl 0.000923 6 Cl 0.000923 Electronic spatial extent (au): = 689.1814 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= -34.1240 YY= -39.5693 ZZ= -38.1828 XY= -1.1335 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1680 YY= -2.2773 ZZ= -0.8908 XY= -1.1335 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= -76.5691 YYYY= -718.6007 ZZZZ= -40.9498 XXXY= -52.1951 XXXZ= 0.0000 YYYX= -32.9408 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.2901 XXZZ= -21.2211 YYZZ= -134.1078 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.8273 N-N= 1.743947244330D+02 E-N=-2.715019966208D+03 KE= 9.941948531466D+02 Symmetry AG KE= 4.521445038951D+02 Symmetry BG KE= 4.555464509498D+01 Symmetry AU KE= 4.817915650726D+01 Symmetry BU KE= 4.483165476493D+02 B after Tr= 0.029300 0.000000 0.000347 Rot= 0.999930 0.000000 0.011846 0.000000 Ang= 1.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 Cl,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=1.32964643 B2=1.08309059 B3=1.74283601 B4=1.08309059 B5=1.74283601 A1=124.0876509 A2=121.56875245 A3=124.0876509 A4=121.56875245 D1=180. D2=180. D3=0. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H2Cl2\BESSELMAN\13-Apr-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H2Cl2 trans\\0,1\ C,-0.015483218,0.,-0.0105068897\C,-0.0155263194,0.,1.3191395381\H,0.88 1449215,0.,1.9261981167\Cl,-1.5004740933,0.,2.2315032115\H,-0.91245875 24,0.,-0.6175654682\Cl,1.4694645559,0.,-0.922870563\\Version=EM64L-G09 RevD.01\State=1-AG\HF=-997.7783938\RMSD=5.541e-09\RMSF=7.419e-05\Dipol e=0.,0.,0.\Quadrupole=0.3449372,-0.6622595,0.3173222,0.,2.1925743,0.\P G=C02H [SGH(C2H2Cl2)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:25:53 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/254281/Gau-25009.chk" ------------- C2H2Cl2 trans ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000215507,0.,-0.0103232139 C,0,-0.0000215507,0.,1.3193232139 H,0,0.8969539837,0.,1.9263817924 Cl,0,-1.4849693246,0.,2.2316868873 H,0,-0.8969539837,0.,-0.6173817924 Cl,0,1.4849693246,0.,-0.9226868873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3296 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7428 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0831 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.7428 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.0877 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.5688 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.3436 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.0877 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.5688 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 114.3436 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000022 0.000000 -0.010323 2 6 0 -0.000022 0.000000 1.319323 3 1 0 0.896954 0.000000 1.926382 4 17 0 -1.484969 0.000000 2.231687 5 1 0 -0.896954 0.000000 -0.617382 6 17 0 1.484969 0.000000 -0.922687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329646 0.000000 3 H 2.134318 1.083091 0.000000 4 Cl 2.689202 1.742836 2.401410 0.000000 5 H 1.083091 2.134318 3.112690 2.909116 0.000000 6 Cl 1.742836 2.689202 2.909116 4.332506 2.401410 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2H[SGH(C2H2Cl2)] Deg. of freedom 5 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 -0.367101 0.554281 0.000000 2 6 0 0.367101 -0.554281 0.000000 3 1 0 1.450138 -0.565076 0.000000 4 17 0 -0.367101 -2.134921 0.000000 5 1 0 -1.450138 0.565076 0.000000 6 17 0 0.367101 2.134921 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9130257 1.5125117 1.4704783 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of BG symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 27 symmetry adapted cartesian basis functions of BU symmetry. There are 27 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of BG symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of BU symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.3947244330 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.76D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254281/Gau-25009.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -997.778393809 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4387030. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 9.60D-15 8.33D-09 XBig12= 7.56D+01 6.54D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.60D-15 8.33D-09 XBig12= 8.47D+00 9.83D-01. 12 vectors produced by pass 2 Test12= 9.60D-15 8.33D-09 XBig12= 5.40D-01 1.89D-01. 12 vectors produced by pass 3 Test12= 9.60D-15 8.33D-09 XBig12= 7.17D-03 2.09D-02. 12 vectors produced by pass 4 Test12= 9.60D-15 8.33D-09 XBig12= 3.03D-05 1.30D-03. 12 vectors produced by pass 5 Test12= 9.60D-15 8.33D-09 XBig12= 6.80D-08 7.32D-05. 5 vectors produced by pass 6 Test12= 9.60D-15 8.33D-09 XBig12= 1.18D-10 2.39D-06. 2 vectors produced by pass 7 Test12= 9.60D-15 8.33D-09 XBig12= 1.57D-13 6.82D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 40.67 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56590-101.56590 -10.26776 -10.26686 -9.48233 Alpha occ. eigenvalues -- -9.48232 -7.24643 -7.24641 -7.23652 -7.23651 Alpha occ. eigenvalues -- -7.23612 -7.23611 -0.90291 -0.86817 -0.73900 Alpha occ. eigenvalues -- -0.60050 -0.49326 -0.48645 -0.41317 -0.39637 Alpha occ. eigenvalues -- -0.35258 -0.33008 -0.32606 -0.25987 Alpha virt. eigenvalues -- -0.01917 -0.00040 0.04793 0.10752 0.18829 Alpha virt. eigenvalues -- 0.25661 0.35343 0.38351 0.39790 0.42413 Alpha virt. eigenvalues -- 0.43133 0.43476 0.43981 0.46733 0.48607 Alpha virt. eigenvalues -- 0.54926 0.59502 0.60107 0.76459 0.76932 Alpha virt. eigenvalues -- 0.83555 0.83974 0.84202 0.84548 0.85635 Alpha virt. eigenvalues -- 0.86635 0.87389 0.87901 0.98051 1.03151 Alpha virt. eigenvalues -- 1.06605 1.06908 1.17493 1.27285 1.42589 Alpha virt. eigenvalues -- 1.59098 1.86116 1.91144 1.95426 2.04054 Alpha virt. eigenvalues -- 2.24955 2.32569 2.61539 2.66500 4.01169 Alpha virt. eigenvalues -- 4.11056 4.29208 4.33421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103237 0.605965 -0.044243 -0.066742 0.374607 0.238787 2 C 0.605965 5.103237 0.374607 0.238787 -0.044243 -0.066742 3 H -0.044243 0.374607 0.497596 -0.043650 0.003692 0.001309 4 Cl -0.066742 0.238787 -0.043650 16.865491 0.001309 0.003882 5 H 0.374607 -0.044243 0.003692 0.001309 0.497596 -0.043650 6 Cl 0.238787 -0.066742 0.001309 0.003882 -0.043650 16.865491 Mulliken charges: 1 1 C -0.211611 2 C -0.211611 3 H 0.210689 4 Cl 0.000923 5 H 0.210689 6 Cl 0.000923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000923 2 C -0.000923 4 Cl 0.000923 6 Cl 0.000923 APT charges: 1 1 C 0.256252 2 C 0.256252 3 H 0.054018 4 Cl -0.310270 5 H 0.054018 6 Cl -0.310270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.310270 2 C 0.310270 4 Cl -0.310270 6 Cl -0.310270 Electronic spatial extent (au): = 689.1814 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= -34.1240 YY= -39.5693 ZZ= -38.1828 XY= -1.1335 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1680 YY= -2.2773 ZZ= -0.8908 XY= -1.1335 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= -76.5691 YYYY= -718.6007 ZZZZ= -40.9498 XXXY= -52.1951 XXXZ= 0.0000 YYYX= -32.9408 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.2901 XXZZ= -21.2211 YYZZ= -134.1078 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.8273 N-N= 1.743947244330D+02 E-N=-2.715019965410D+03 KE= 9.941948527989D+02 Symmetry AG KE= 4.521445037638D+02 Symmetry BG KE= 4.555464506119D+01 Symmetry AU KE= 4.817915644730D+01 Symmetry BU KE= 4.483165475266D+02 Exact polarizability: 32.730 4.706 70.811 0.000 0.000 18.460 Approx polarizability: 48.478 4.055 104.098 0.000 0.000 25.871 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 --- -3.3311 -0.0075 -0.0074 -0.0050 6.7281 19.3306 Low frequencies --- 214.2748 238.3114 350.3731 Diagonal vibrational polarizability: 2.1545573 5.4648456 2.2679741 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 AU BU AG Frequencies -- 214.2748 238.3114 350.3731 Red. masses -- 8.4167 6.5359 20.2584 Frc consts -- 0.2277 0.2187 1.4653 IR Inten -- 0.5304 3.7273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.49 0.39 -0.15 0.00 -0.18 -0.16 0.00 2 6 0.00 0.00 0.49 0.39 -0.15 0.00 0.18 0.16 0.00 3 1 0.00 0.00 0.48 0.38 -0.39 0.00 0.18 0.38 0.00 4 17 0.00 0.00 -0.18 -0.14 0.06 0.00 0.05 0.51 0.00 5 1 0.00 0.00 0.48 0.38 -0.39 0.00 -0.18 -0.38 0.00 6 17 0.00 0.00 -0.18 -0.14 0.06 0.00 -0.05 -0.51 0.00 4 5 6 BG BU AG Frequencies -- 782.1666 815.6054 853.2845 Red. masses -- 1.8217 9.9951 4.6881 Frc consts -- 0.6566 3.9174 2.0111 IR Inten -- 0.0000 134.9661 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.21 0.49 0.00 0.32 0.20 0.00 2 6 0.00 0.00 0.19 0.21 0.49 0.00 -0.32 -0.20 0.00 3 1 0.00 0.00 -0.68 0.21 0.36 0.00 -0.32 -0.50 0.00 4 17 0.00 0.00 -0.01 -0.08 -0.18 0.00 0.06 0.07 0.00 5 1 0.00 0.00 0.68 0.21 0.36 0.00 0.32 0.50 0.00 6 17 0.00 0.00 0.01 -0.08 -0.18 0.00 -0.06 -0.07 0.00 7 8 9 AU BU AG Frequencies -- 935.3200 1242.1572 1318.3985 Red. masses -- 1.0836 1.0996 1.1816 Frc consts -- 0.5585 0.9996 1.2101 IR Inten -- 63.6208 20.5254 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.02 -0.06 0.00 0.09 0.00 0.00 2 6 0.00 0.00 -0.06 0.02 -0.06 0.00 -0.09 0.00 0.00 3 1 0.00 0.00 0.70 0.04 0.70 0.00 -0.08 0.70 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.70 0.04 0.70 0.00 0.08 -0.70 0.00 6 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 11 12 AG BU AG Frequencies -- 1666.3582 3251.7492 3254.8290 Red. masses -- 6.7443 1.0861 1.1024 Frc consts -- 11.0338 6.7660 6.8807 IR Inten -- 0.0000 13.8072 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.46 0.00 -0.06 0.00 0.00 0.06 -0.01 0.00 2 6 0.22 -0.46 0.00 -0.06 0.00 0.00 -0.06 0.01 0.00 3 1 0.34 0.36 0.00 0.70 -0.02 0.00 0.70 -0.02 0.00 4 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.34 -0.36 0.00 0.70 -0.02 0.00 -0.70 0.02 0.00 6 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 34.107692 1193.208107 1227.315799 X 0.150449 0.988618 0.000000 Y 0.988618 -0.150449 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.53942 0.07259 0.07057 Rotational constants (GHZ): 52.91303 1.51251 1.47048 Zero-point vibrational energy 89258.3 (Joules/Mol) 21.33325 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.29 342.88 504.11 1125.36 1173.47 (Kelvin) 1227.68 1345.72 1787.18 1896.88 2397.51 4678.54 4682.97 Zero-point correction= 0.033997 (Hartree/Particle) Thermal correction to Energy= 0.038528 Thermal correction to Enthalpy= 0.039472 Thermal correction to Gibbs Free Energy= 0.006502 Sum of electronic and zero-point Energies= -997.744397 Sum of electronic and thermal Energies= -997.739866 Sum of electronic and thermal Enthalpies= -997.738921 Sum of electronic and thermal Free Energies= -997.771892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.177 13.823 69.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.039 Vibrational 22.399 7.862 5.759 Vibration 1 0.644 1.819 2.007 Vibration 2 0.656 1.782 1.815 Vibration 3 0.727 1.574 1.165 Q Log10(Q) Ln(Q) Total Bot 0.102207D-02 -2.990521 -6.885929 Total V=0 0.443449D+13 12.646844 29.120434 Vib (Bot) 0.691600D-15 -15.160145 -34.907524 Vib (Bot) 1 0.925321D+00 -0.033707 -0.077614 Vib (Bot) 2 0.823424D+00 -0.084377 -0.194284 Vib (Bot) 3 0.526453D+00 -0.278641 -0.641594 Vib (V=0) 0.300068D+01 0.477220 1.098839 Vib (V=0) 1 0.155177D+01 0.190827 0.439396 Vib (V=0) 2 0.146334D+01 0.165346 0.380722 Vib (V=0) 3 0.122605D+01 0.088509 0.203800 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.400017D+05 4.602079 10.596678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094927 0.000000000 0.000181925 2 6 0.000094927 0.000000000 -0.000181925 3 1 -0.000010122 0.000000000 0.000019203 4 17 -0.000079598 0.000000000 0.000024936 5 1 0.000010122 0.000000000 -0.000019203 6 17 0.000079598 0.000000000 -0.000024936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181925 RMS 0.000074190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133469 RMS 0.000045603 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63265 R2 0.00394 0.37181 R3 0.02573 0.00521 0.24361 R4 0.00394 -0.00012 0.00017 0.37181 R5 0.02573 0.00017 0.00373 0.00521 0.24361 A1 0.00952 0.00814 -0.03746 0.00348 -0.00489 A2 0.01066 -0.00651 0.02548 -0.00363 0.00786 A3 -0.02018 -0.00163 0.01199 0.00015 -0.00297 A4 0.00952 0.00348 -0.00489 0.00814 -0.03746 A5 0.01066 -0.00363 0.00786 -0.00651 0.02548 A6 -0.02018 0.00015 -0.00297 -0.00163 0.01199 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08572 A2 -0.05321 0.11342 A3 -0.03250 -0.06021 0.09272 A4 0.00921 -0.00726 -0.00194 0.08572 A5 -0.00726 0.00850 -0.00124 -0.05321 0.11342 A6 -0.00194 -0.00124 0.00318 -0.03250 -0.06021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.09272 D1 0.00000 0.02770 D2 0.00000 0.00471 0.02448 D3 0.00000 0.00471 -0.00991 0.02448 D4 0.00000 -0.01827 0.00985 0.00985 0.03798 ITU= 0 Eigenvalues --- 0.02695 0.03439 0.05330 0.10026 0.11390 Eigenvalues --- 0.15856 0.16772 0.25175 0.27144 0.37220 Eigenvalues --- 0.37274 0.63862 Angle between quadratic step and forces= 35.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.37D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51267 -0.00013 0.00000 -0.00025 -0.00025 2.51241 R2 2.04674 0.00001 0.00000 0.00000 0.00000 2.04675 R3 3.29348 0.00008 0.00000 0.00041 0.00041 3.29389 R4 2.04674 0.00001 0.00000 0.00000 0.00000 2.04675 R5 3.29348 0.00008 0.00000 0.00041 0.00041 3.29389 A1 2.16574 0.00002 0.00000 0.00028 0.00028 2.16602 A2 2.12177 -0.00002 0.00000 -0.00016 -0.00016 2.12161 A3 1.99567 0.00000 0.00000 -0.00012 -0.00012 1.99556 A4 2.16574 0.00002 0.00000 0.00028 0.00028 2.16602 A5 2.12177 -0.00002 0.00000 -0.00016 -0.00016 2.12161 A6 1.99567 0.00000 0.00000 -0.00012 -0.00012 1.99556 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 0.000133 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-5.738293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3296 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.7428 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0831 -DE/DX = 0.0 ! ! R5 R(2,4) 1.7428 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 124.0877 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5688 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.3436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0877 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.5688 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.3436 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C2H2Cl2\BESSELMAN\13-Apr-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H2Cl2 trans\\0,1\C,0.0000215507,0.,-0.0103232139\C,-0.000021550 7,0.,1.3193232139\H,0.8969539837,0.,1.9263817924\Cl,-1.4849693246,0.,2 .2316868873\H,-0.8969539837,0.,-0.6173817924\Cl,1.4849693246,0.,-0.922 6868873\\Version=EM64L-G09RevD.01\State=1-AG\HF=-997.7783938\RMSD=6.23 1e-10\RMSF=7.419e-05\ZeroPoint=0.0339967\Thermal=0.0385282\Dipole=0.,0 .,0.\DipoleDeriv=0.5683252,0.,-0.4741504,0.,-0.1260338,0.,-0.2845623,0 .,0.3264632,0.5683252,0.,-0.4741503,0.,-0.1260338,0.,-0.2845623,0.,0.3 264632,-0.0590784,0.,0.0397861,0.,0.1781772,0.,0.0479566,0.,0.0429558, -0.5092468,0.,0.4343642,0.,-0.0521434,0.,0.2366057,0.,-0.369419,-0.059 0784,0.,0.0397861,0.,0.1781772,0.,0.0479566,0.,0.0429558,-0.5092468,0. ,0.4343642,0.,-0.0521434,0.,0.2366057,0.,-0.369419\Polar=48.6748764,0. ,18.4596891,-19.3673788,0.,54.8658891\PG=C02H [SGH(C2H2Cl2)]\NImag=0\\ 0.50291537,0.,0.08923089,0.10463947,0.,0.82301199,-0.09358602,0.,-0.02 873762,0.50291537,0.,-0.04484896,0.,0.,0.08923089,-0.02873762,0.,-0.56 834178,0.10463947,0.,0.82301199,0.00540656,0.,0.00320761,-0.25402028,0 .,-0.15118683,0.26883770,0.,0.00529375,0.,0.,-0.03470417,0.,0.,0.02143 700,-0.02658627,0.,-0.01109001,-0.14450088,0.,-0.15105116,0.14737989,0 .,0.16109930,-0.01332811,0.,0.01462564,-0.14738751,0.,0.05745173,-0.02 162264,0.,0.02262746,0.18140782,0.,0.00465104,0.,0.,-0.01962255,0.,0., 0.00286000,0.,0.,0.01047220,0.03434534,0.,-0.01754454,0.06083996,0.,-0 .07498450,-0.00106229,0.,0.00418220,-0.09710588,0.,0.09224647,-0.25402 028,0.,-0.15118683,0.00540656,0.,0.00320761,0.00036539,0.,0.00126590,0 .00103328,0.,0.00039573,0.26883770,0.,-0.03470417,0.,0.,0.00529375,0., 0.,0.00947732,0.,0.,-0.00436390,0.,0.,0.02143700,-0.14450088,0.,-0.151 05116,-0.02658627,0.,-0.01109001,0.00126590,0.,-0.00414289,-0.00018609 ,0.,0.00100256,0.14737989,0.,0.16109930,-0.14738751,0.,0.05745173,-0.0 1332811,0.,0.01462564,0.00103328,0.,-0.00018609,-0.00010283,0.,0.00258 714,-0.02162264,0.,0.02262746,0.18140782,0.,-0.01962255,0.,0.,0.004651 04,0.,0.,-0.00436390,0.,0.,0.00600321,0.,0.,0.00286000,0.,0.,0.0104722 0,0.06083996,0.,-0.07498450,0.03434534,0.,-0.01754454,0.00039573,0.,0. 00100256,0.00258714,0.,-0.00490220,-0.00106229,0.,0.00418220,-0.097105 88,0.,0.09224647\\0.00009493,0.,-0.00018193,-0.00009493,0.,0.00018193, 0.00001012,0.,-0.00001920,0.00007960,0.,-0.00002494,-0.00001012,0.,0.0 0001920,-0.00007960,0.,0.00002494\\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 11.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:26:05 2018.