Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485834/Gau-15627.inp" -scrdir="/scratch/webmo-13362/485834/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15628. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ CH2Cl2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.76 B2 1.76 B3 1.09 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 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= 24 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 17 0 0.000000 0.000000 1.760000 3 17 0 1.659344 0.000000 -0.586667 4 1 0 -0.513831 -0.889981 -0.363333 5 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 2.874068 0.000000 4 H 1.090000 2.358948 2.358948 0.000000 5 H 1.090000 2.358948 2.358948 1.779963 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.792619 2 17 0 -0.000000 1.437034 -0.223517 3 17 0 -0.000000 -1.437034 -0.223517 4 1 0 0.889981 -0.000000 1.421931 5 1 0 -0.889981 0.000000 1.421931 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4834595 3.4609654 3.1703433 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 135.9248962124 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.45D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2253586. 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) = -959.694570220 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55655-101.55655 -10.31097 -9.47400 -9.47399 Alpha occ. eigenvalues -- -7.23833 -7.23830 -7.22790 -7.22790 -7.22756 Alpha occ. eigenvalues -- -7.22755 -0.91581 -0.83061 -0.67057 -0.50191 Alpha occ. eigenvalues -- -0.47351 -0.45063 -0.33649 -0.32790 -0.30875 Alpha occ. eigenvalues -- -0.30820 Alpha virt. eigenvalues -- -0.00168 0.03459 0.09588 0.11321 0.34184 Alpha virt. eigenvalues -- 0.38742 0.40713 0.42437 0.42794 0.45421 Alpha virt. eigenvalues -- 0.47269 0.50118 0.50657 0.51898 0.62320 Alpha virt. eigenvalues -- 0.78715 0.79983 0.81420 0.86298 0.86672 Alpha virt. eigenvalues -- 0.86916 0.88039 0.89583 0.95805 1.03552 Alpha virt. eigenvalues -- 1.05472 1.11976 1.30569 1.69265 1.73141 Alpha virt. eigenvalues -- 2.12342 2.13314 2.18360 4.01539 4.26593 Alpha virt. eigenvalues -- 4.30808 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.276702 0.221286 0.221286 0.366895 0.366895 2 Cl 0.221286 16.964402 -0.080443 -0.046726 -0.046726 3 Cl 0.221286 -0.080443 16.964402 -0.046726 -0.046726 4 H 0.366895 -0.046726 -0.046726 0.524017 -0.035786 5 H 0.366895 -0.046726 -0.046726 -0.035786 0.524017 Mulliken charges: 1 1 C -0.453063 2 Cl -0.011794 3 Cl -0.011794 4 H 0.238325 5 H 0.238325 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023588 2 Cl -0.011794 3 Cl -0.011794 Electronic spatial extent (au): = 360.5405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8605 Tot= 1.8605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1917 YY= -33.9217 ZZ= -29.2856 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2746 YY= -2.4554 ZZ= 2.1807 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.7199 XYY= 0.0000 XXY= -0.0000 XXZ= 1.7604 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.1061 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5329 YYYY= -336.2255 ZZZZ= -72.3502 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -66.5443 XXZZ= -17.0492 YYZZ= -66.9126 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.359248962124D+02 E-N=-2.550162844599D+03 KE= 9.566058834382D+02 Symmetry A1 KE= 4.481222183278D+02 Symmetry A2 KE= 4.588385590022D+01 Symmetry B1 KE= 4.780699852617D+01 Symmetry B2 KE= 4.147928106840D+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 -0.007965837 0.000000000 -0.005632698 2 17 -0.007584363 -0.000000000 0.015785089 3 17 0.012354203 -0.000000000 -0.012412303 4 1 0.001597999 -0.000884561 0.001129956 5 1 0.001597999 0.000884561 0.001129956 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785089 RMS 0.006917566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015785089 RMS 0.007230625 Search for a local minimum. Step number 1 out of a maximum of 24 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 A1 R1 0.29539 R2 0.00000 0.29539 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 D2 D3 D4 D1 0.00235 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.05718 0.06820 0.08936 0.16000 0.16796 Eigenvalues --- 0.29539 0.29539 0.34813 0.34813 RFO step: Lambda=-3.74487146D-03 EMin= 5.71836747D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05198518 RMS(Int)= 0.00128250 Iteration 2 RMS(Cart)= 0.00108547 RMS(Int)= 0.00012323 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00012322 ClnCor: largest displacement from symmetrization is 1.13D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.01579 0.00000 0.05277 0.05277 3.37869 R2 3.32592 0.01579 0.00000 0.05277 0.05277 3.37869 R3 2.05980 -0.00041 0.00000 -0.00116 -0.00073 2.05907 R4 2.05980 -0.00041 0.00000 -0.00116 -0.00073 2.05907 A1 1.91063 0.00832 0.00000 0.08124 0.08147 1.99210 A2 1.91063 -0.00296 0.00000 -0.02157 -0.02200 1.88864 A3 1.91063 -0.00390 0.00000 -0.02237 -0.02200 1.88864 A4 1.91063 -0.00296 0.00000 -0.02157 -0.02200 1.88864 A5 1.91063 -0.00390 0.00000 -0.02237 -0.02200 1.88864 A6 1.91063 0.00541 0.00000 0.00663 0.00605 1.91668 D1 -2.09440 -0.00656 0.00000 -0.07308 -0.07254 -2.16694 D2 2.09440 0.00541 0.00000 0.07210 0.07254 2.16694 D3 -2.09440 0.00270 0.00000 0.03605 0.03627 -2.05812 D4 2.09440 -0.00270 0.00000 -0.03605 -0.03627 2.05812 Item Value Threshold Converged? Maximum Force 0.015785 0.000450 NO RMS Force 0.007231 0.000300 NO Maximum Displacement 0.128494 0.001800 NO RMS Displacement 0.052146 0.001200 NO Predicted change in Energy=-1.917430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013383 -0.000000 0.009463 2 17 0 -0.059427 -0.000000 1.795904 3 17 0 1.673386 0.000000 -0.654663 4 1 0 -0.498066 -0.891562 -0.352186 5 1 0 -0.498066 0.891562 -0.352186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.787924 0.000000 3 Cl 1.787924 3.001319 0.000000 4 H 1.089612 2.366765 2.366765 0.000000 5 H 1.089612 2.366765 2.366765 1.783125 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.756991 2 17 0 -0.000000 1.500659 -0.214962 3 17 0 -0.000000 -1.500659 -0.214962 4 1 0 0.891562 -0.000000 1.383385 5 1 0 -0.891562 0.000000 1.383385 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7132387 3.1764776 2.9494856 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.6620385214 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.51D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485834/Gau-15628.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) 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=2253586. 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) = -959.696255892 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0033 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 -0.005169090 0.000000000 -0.003655099 2 17 0.000952118 0.000000000 0.000317296 3 17 0.000616523 -0.000000000 0.000791900 4 1 0.001800225 -0.000437368 0.001272951 5 1 0.001800225 0.000437368 0.001272951 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169090 RMS 0.001865452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002781670 RMS 0.001058814 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-03 DEPred=-1.92D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9600D-01 Trust test= 8.79D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28966 R2 -0.00573 0.28966 R3 0.00306 0.00306 0.34817 R4 0.00306 0.00306 0.00005 0.34817 A1 -0.05179 -0.05179 0.00256 0.00256 0.15672 A2 0.00577 0.00577 -0.00055 -0.00055 0.01428 A3 0.00119 0.00119 -0.00069 -0.00069 0.01163 A4 0.00577 0.00577 -0.00055 -0.00055 0.01428 A5 0.00119 0.00119 -0.00069 -0.00069 0.01163 A6 0.00616 0.00616 0.00040 0.00040 0.00055 D1 -0.03103 -0.03103 -0.00104 -0.00104 -0.01741 D2 0.02541 0.02541 0.00086 0.00086 0.01416 D3 0.01271 0.01271 0.00043 0.00043 0.00708 D4 -0.01271 -0.01271 -0.00043 -0.00043 -0.00708 A2 A3 A4 A5 A6 A2 0.15802 A3 -0.00129 0.15975 A4 -0.00198 -0.00129 0.15802 A5 -0.00129 -0.00025 -0.00129 0.15975 A6 -0.00063 -0.00141 -0.00063 -0.00141 0.16148 D1 0.00467 0.00706 0.00467 0.00706 -0.00533 D2 -0.00382 -0.00578 -0.00382 -0.00578 0.00438 D3 -0.00191 -0.00289 -0.00191 -0.00289 0.00219 D4 0.00191 0.00289 0.00191 0.00289 -0.00219 D1 D2 D3 D4 D1 0.01892 D2 -0.01364 0.01358 D3 -0.00682 0.00561 0.00516 D4 0.00682 -0.00561 -0.00281 0.00516 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05893 0.07689 0.09749 0.15396 0.16000 Eigenvalues --- 0.28611 0.29539 0.34813 0.34889 RFO step: Lambda=-1.30055086D-04 EMin= 5.89321098D-02 Quartic linear search produced a step of -0.06008. Iteration 1 RMS(Cart)= 0.00714562 RMS(Int)= 0.00007071 Iteration 2 RMS(Cart)= 0.00006950 RMS(Int)= 0.00002937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002937 ClnCor: largest displacement from symmetrization is 8.92D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37869 0.00028 -0.00317 0.00573 0.00256 3.38124 R2 3.37869 0.00028 -0.00317 0.00573 0.00256 3.38124 R3 2.05907 -0.00091 0.00004 -0.00255 -0.00247 2.05660 R4 2.05907 -0.00091 0.00004 -0.00255 -0.00247 2.05660 A1 1.99210 -0.00065 -0.00489 -0.00623 -0.01117 1.98093 A2 1.88864 -0.00060 0.00132 -0.00393 -0.00268 1.88596 A3 1.88864 -0.00038 0.00132 -0.00399 -0.00268 1.88596 A4 1.88864 -0.00060 0.00132 -0.00393 -0.00268 1.88596 A5 1.88864 -0.00038 0.00132 -0.00399 -0.00268 1.88596 A6 1.91668 0.00278 -0.00036 0.02368 0.02325 1.93993 D1 -2.16694 0.00153 0.00436 0.01249 0.01688 -2.15006 D2 2.16694 -0.00126 -0.00436 -0.01257 -0.01688 2.15006 D3 -2.05812 -0.00063 -0.00218 -0.00628 -0.00844 -2.06656 D4 2.05812 0.00063 0.00218 0.00628 0.00844 2.06656 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.012515 0.001800 NO RMS Displacement 0.007125 0.001200 NO Predicted change in Energy=-6.892439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006760 -0.000000 0.004780 2 17 0 -0.056116 -0.000000 1.792952 3 17 0 1.671707 0.000000 -0.650557 4 1 0 -0.495589 -0.897704 -0.350435 5 1 0 -0.495589 0.897704 -0.350435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.789277 0.000000 3 Cl 1.789277 2.992676 0.000000 4 H 1.088304 2.364977 2.364977 0.000000 5 H 1.088304 2.364977 2.364977 1.795409 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.764897 2 17 0 0.000000 1.496338 -0.216167 3 17 0 -0.000000 -1.496338 -0.216167 4 1 0 0.897704 -0.000000 1.380147 5 1 0 -0.897704 0.000000 1.380147 --------------------------------------------------------------------- Rotational constants (GHZ): 32.3258596 3.1942194 2.9623288 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7800024613 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.51D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485834/Gau-15628.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253586. 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) = -959.696341274 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0033 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 -0.001590346 0.000000000 -0.001124544 2 17 0.000191406 0.000000000 0.000535696 3 17 0.000568861 0.000000000 0.000001894 4 1 0.000415039 0.000086880 0.000293477 5 1 0.000415039 -0.000086880 0.000293477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590346 RMS 0.000575782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528639 RMS 0.000304678 Search for a local minimum. Step number 3 out of a maximum of 24 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= -8.54D-05 DEPred=-6.89D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 8.3417D-01 1.1350D-01 Trust test= 1.24D+00 RLast= 3.78D-02 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28626 R2 -0.00913 0.28626 R3 0.00643 0.00643 0.34525 R4 0.00643 0.00643 -0.00288 0.34525 A1 -0.03962 -0.03962 -0.01271 -0.01271 0.10884 A2 0.00695 0.00695 -0.00050 -0.00050 0.00741 A3 0.00251 0.00251 -0.00115 -0.00115 0.00506 A4 0.00695 0.00695 -0.00050 -0.00050 0.00741 A5 0.00251 0.00251 -0.00115 -0.00115 0.00506 A6 -0.00769 -0.00769 0.01181 0.01181 0.06353 D1 -0.03030 -0.03030 -0.00436 -0.00436 -0.01470 D2 0.02485 0.02485 0.00353 0.00353 0.01180 D3 0.01243 0.01243 0.00176 0.00176 0.00590 D4 -0.01243 -0.01243 -0.00176 -0.00176 -0.00590 A2 A3 A4 A5 A6 A2 0.15961 A3 -0.00035 0.16022 A4 -0.00039 -0.00035 0.15961 A5 -0.00035 0.00022 -0.00035 0.16022 A6 -0.00158 -0.00004 -0.00158 -0.00004 0.11732 D1 0.00023 0.00386 0.00023 0.00386 0.00982 D2 -0.00020 -0.00319 -0.00020 -0.00319 -0.00784 D3 -0.00010 -0.00159 -0.00010 -0.00159 -0.00392 D4 0.00010 0.00159 0.00010 0.00159 0.00392 D1 D2 D3 D4 D1 0.02751 D2 -0.02066 0.01931 D3 -0.01033 0.00848 0.00659 D4 0.01033 -0.00848 -0.00424 0.00659 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05736 0.06698 0.08970 0.15201 0.16000 Eigenvalues --- 0.28412 0.29539 0.34493 0.34813 RFO step: Lambda=-2.93163238D-06 EMin= 5.73644948D-02 Quartic linear search produced a step of 0.27333. Iteration 1 RMS(Cart)= 0.00177322 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 ClnCor: largest displacement from symmetrization is 1.20D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38124 0.00053 0.00070 0.00219 0.00289 3.38414 R2 3.38124 0.00053 0.00070 0.00219 0.00289 3.38414 R3 2.05660 -0.00036 -0.00068 -0.00069 -0.00136 2.05523 R4 2.05660 -0.00036 -0.00068 -0.00069 -0.00136 2.05523 A1 1.98093 -0.00016 -0.00305 -0.00028 -0.00335 1.97758 A2 1.88596 -0.00010 -0.00073 0.00010 -0.00065 1.88531 A3 1.88596 -0.00006 -0.00073 0.00009 -0.00065 1.88531 A4 1.88596 -0.00010 -0.00073 0.00010 -0.00065 1.88531 A5 1.88596 -0.00006 -0.00073 0.00009 -0.00065 1.88531 A6 1.93993 0.00049 0.00635 -0.00011 0.00622 1.94615 D1 -2.15006 0.00031 0.00461 0.00022 0.00484 -2.14522 D2 2.15006 -0.00026 -0.00461 -0.00023 -0.00484 2.14522 D3 -2.06656 -0.00013 -0.00231 -0.00011 -0.00242 -2.06898 D4 2.06656 0.00013 0.00231 0.00011 0.00242 2.06898 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.004041 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-5.554772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004622 0.000000 0.003268 2 17 0 -0.055312 -0.000000 1.793072 3 17 0 1.672087 0.000000 -0.649840 4 1 0 -0.495114 -0.899017 -0.350099 5 1 0 -0.495114 0.899017 -0.350099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790808 0.000000 3 Cl 1.790808 2.991944 0.000000 4 H 1.087583 2.365341 2.365341 0.000000 5 H 1.087583 2.365341 2.365341 1.798035 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.767757 2 17 0 -0.000000 1.495972 -0.216652 3 17 0 -0.000000 -1.495972 -0.216652 4 1 0 0.899017 -0.000000 1.379806 5 1 0 -0.899017 0.000000 1.379806 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1815707 3.1956695 2.9625235 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7420435247 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.52D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485834/Gau-15628.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253586. 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) = -959.696347029 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0033 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 -0.000049079 0.000000000 -0.000034704 2 17 -0.000005244 -0.000000000 0.000086792 3 17 0.000080081 -0.000000000 -0.000033875 4 1 -0.000012879 -0.000016697 -0.000009107 5 1 -0.000012879 0.000016697 -0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086792 RMS 0.000036322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086919 RMS 0.000034005 Search for a local minimum. Step number 4 out of a maximum of 24 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= -5.76D-06 DEPred=-5.55D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.3417D-01 3.4276D-02 Trust test= 1.04D+00 RLast= 1.14D-02 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.27847 R2 -0.01692 0.27847 R3 0.00798 0.00798 0.34717 R4 0.00798 0.00798 -0.00095 0.34717 A1 -0.02482 -0.02482 -0.01702 -0.01702 0.11114 A2 0.00662 0.00662 -0.00001 -0.00001 0.00371 A3 0.00299 0.00299 -0.00120 -0.00120 0.00149 A4 0.00662 0.00662 -0.00001 -0.00001 0.00371 A5 0.00299 0.00299 -0.00120 -0.00120 0.00149 A6 -0.01533 -0.01533 0.01153 0.01153 0.07483 D1 -0.02487 -0.02487 -0.00799 -0.00799 -0.01376 D2 0.02035 0.02035 0.00657 0.00657 0.01108 D3 0.01018 0.01018 0.00329 0.00329 0.00554 D4 -0.01018 -0.01018 -0.00329 -0.00329 -0.00554 A2 A3 A4 A5 A6 A2 0.16019 A3 0.00003 0.16042 A4 0.00019 0.00003 0.16019 A5 0.00003 0.00042 0.00003 0.16042 A6 -0.00162 0.00078 -0.00162 0.00078 0.11189 D1 -0.00109 0.00268 -0.00109 0.00268 0.01557 D2 0.00090 -0.00221 0.00090 -0.00221 -0.01265 D3 0.00045 -0.00110 0.00045 -0.00110 -0.00632 D4 -0.00045 0.00110 -0.00045 0.00110 0.00632 D1 D2 D3 D4 D1 0.02845 D2 -0.02150 0.02006 D3 -0.01075 0.00886 0.00678 D4 0.01075 -0.00886 -0.00443 0.00678 ITU= 1 1 1 0 Eigenvalues --- 0.05693 0.06686 0.09002 0.15334 0.16000 Eigenvalues --- 0.27150 0.29539 0.34813 0.34917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.12247610D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02547 -0.02547 Iteration 1 RMS(Cart)= 0.00011993 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.36D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38414 0.00009 0.00007 0.00027 0.00035 3.38448 R2 3.38414 0.00009 0.00007 0.00027 0.00035 3.38448 R3 2.05523 0.00002 -0.00003 0.00008 0.00005 2.05528 R4 2.05523 0.00002 -0.00003 0.00008 0.00005 2.05528 A1 1.97758 0.00000 -0.00009 0.00005 -0.00003 1.97755 A2 1.88531 0.00000 -0.00002 0.00000 -0.00002 1.88529 A3 1.88531 0.00000 -0.00002 0.00000 -0.00002 1.88529 A4 1.88531 0.00000 -0.00002 0.00000 -0.00002 1.88529 A5 1.88531 0.00000 -0.00002 0.00000 -0.00002 1.88529 A6 1.94615 -0.00000 0.00016 -0.00006 0.00010 1.94625 D1 -2.14522 -0.00000 0.00012 -0.00007 0.00006 -2.14517 D2 2.14522 0.00000 -0.00012 0.00007 -0.00006 2.14517 D3 -2.06898 0.00000 -0.00006 0.00003 -0.00003 -2.06901 D4 2.06898 -0.00000 0.00006 -0.00003 0.00003 2.06901 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.061219D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7908 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7908 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.0201 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0201 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0201 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5061 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.9122 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 122.9122 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.5439 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 118.5439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004622 -0.000000 0.003268 2 17 0 -0.055312 -0.000000 1.793072 3 17 0 1.672087 0.000000 -0.649840 4 1 0 -0.495114 -0.899017 -0.350099 5 1 0 -0.495114 0.899017 -0.350099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790808 0.000000 3 Cl 1.790808 2.991944 0.000000 4 H 1.087583 2.365341 2.365341 0.000000 5 H 1.087583 2.365341 2.365341 1.798035 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767757 2 17 0 0.000000 1.495972 -0.216652 3 17 0 -0.000000 -1.495972 -0.216652 4 1 0 0.899017 -0.000000 1.379806 5 1 0 -0.899017 0.000000 1.379806 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1815707 3.1956695 2.9625235 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55845-101.55844 -10.31471 -9.47522 -9.47520 Alpha occ. eigenvalues -- -7.23959 -7.23957 -7.22923 -7.22923 -7.22878 Alpha occ. eigenvalues -- -7.22877 -0.90538 -0.83021 -0.67266 -0.50279 Alpha occ. eigenvalues -- -0.46474 -0.44883 -0.33282 -0.32936 -0.31407 Alpha occ. eigenvalues -- -0.30967 Alpha virt. eigenvalues -- -0.01600 0.02851 0.09225 0.11570 0.34177 Alpha virt. eigenvalues -- 0.38592 0.41544 0.41590 0.42534 0.45736 Alpha virt. eigenvalues -- 0.47123 0.50317 0.50860 0.51693 0.61573 Alpha virt. eigenvalues -- 0.79019 0.80352 0.81825 0.86178 0.86224 Alpha virt. eigenvalues -- 0.86525 0.88260 0.89775 0.94982 1.01489 Alpha virt. eigenvalues -- 1.03997 1.10861 1.30863 1.68180 1.71235 Alpha virt. eigenvalues -- 2.09407 2.11798 2.18647 4.01008 4.25924 Alpha virt. eigenvalues -- 4.29460 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270547 0.219652 0.219652 0.367495 0.367495 2 Cl 0.219652 16.955157 -0.062057 -0.046615 -0.046615 3 Cl 0.219652 -0.062057 16.955157 -0.046615 -0.046615 4 H 0.367495 -0.046615 -0.046615 0.515810 -0.032017 5 H 0.367495 -0.046615 -0.046615 -0.032017 0.515810 Mulliken charges: 1 1 C -0.444841 2 Cl -0.019522 3 Cl -0.019522 4 H 0.241942 5 H 0.241942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039044 2 Cl -0.019522 3 Cl -0.019522 Electronic spatial extent (au): = 379.8354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8525 Tot= 1.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1856 YY= -33.9677 ZZ= -29.5576 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3847 YY= -2.3974 ZZ= 2.0127 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6705 XYY= 0.0000 XXY= -0.0000 XXZ= 1.8355 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.0697 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5729 YYYY= -359.1528 ZZZZ= -70.5664 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1119 XXZZ= -16.6589 YYZZ= -71.3561 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.327420435247D+02 E-N=-2.543708829503D+03 KE= 9.565093228620D+02 Symmetry A1 KE= 4.481548444479D+02 Symmetry A2 KE= 4.585526492299D+01 Symmetry B1 KE= 4.783790958432D+01 Symmetry B2 KE= 4.146613039068D+02 B after Tr= 0.029629 -0.000000 0.020951 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Cl,1,B1 Cl,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.7908075 B2=1.7908075 B3=1.08758279 B4=1.08758279 A1=113.30703662 A2=108.02006932 A3=108.02006932 D1=119.62743288 D2=-119.62743288 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C1H2Cl2\CESCHWARZ\16-Jun-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH2Cl2\\0,1\C,0.00 46215723,0.,0.0032679451\Cl,-0.0553123823,0.,1.7930722445\Cl,1.6720872 636,0.,-0.6498397623\H,-0.495114482,-0.8990173177,-0.3500988077\H,-0.4 95114482,0.8990173177,-0.3500988077\\Version=ES64L-G16RevC.01\State=1- A1\HF=-959.696347\RMSD=1.939e-09\RMSF=3.632e-05\Dipole=-0.5950858,0.,- 0.4207892\Quadrupole=0.4034557,0.2860098,-0.6894655,0.,1.5456239,0.\PG =C02V [C2(C1),SGV(Cl2),SGV'(H2)]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:03:53 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-13362/485834/Gau-15628.chk" ------ CH2Cl2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0046215723,0.,0.0032679451 Cl,0,-0.0553123823,0.,1.7930722445 Cl,0,1.6720872636,0.,-0.6498397623 H,0,-0.495114482,-0.8990173177,-0.3500988077 H,0,-0.495114482,0.8990173177,-0.3500988077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7908 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7908 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.307 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0201 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.0201 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0201 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.0201 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5061 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -122.9122 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 122.9122 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.5439 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 118.5439 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 0.004622 0.000000 0.003268 2 17 0 -0.055312 -0.000000 1.793072 3 17 0 1.672087 0.000000 -0.649840 4 1 0 -0.495114 -0.899017 -0.350099 5 1 0 -0.495114 0.899017 -0.350099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790808 0.000000 3 Cl 1.790808 2.991944 0.000000 4 H 1.087583 2.365341 2.365341 0.000000 5 H 1.087583 2.365341 2.365341 1.798035 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.767757 2 17 0 -0.000000 1.495972 -0.216652 3 17 0 -0.000000 -1.495972 -0.216652 4 1 0 0.899017 -0.000000 1.379806 5 1 0 -0.899017 0.000000 1.379806 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1815707 3.1956695 2.9625235 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7420435247 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.52D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485834/Gau-15628.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253586. 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) = -959.696347029 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 57 NOA= 21 NOB= 21 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=2254767. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.30D-15 8.33D-09 XBig12= 3.34D+01 3.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.30D-15 8.33D-09 XBig12= 3.72D+00 7.55D-01. 12 vectors produced by pass 2 Test12= 6.30D-15 8.33D-09 XBig12= 4.56D-02 9.34D-02. 12 vectors produced by pass 3 Test12= 6.30D-15 8.33D-09 XBig12= 5.16D-04 8.49D-03. 12 vectors produced by pass 4 Test12= 6.30D-15 8.33D-09 XBig12= 7.67D-07 2.35D-04. 12 vectors produced by pass 5 Test12= 6.30D-15 8.33D-09 XBig12= 4.96D-10 6.27D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 8.33D-09 XBig12= 5.13D-13 2.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 75 with 12 vectors. Isotropic polarizability for W= 0.000000 29.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55845-101.55844 -10.31471 -9.47522 -9.47520 Alpha occ. eigenvalues -- -7.23959 -7.23957 -7.22923 -7.22923 -7.22878 Alpha occ. eigenvalues -- -7.22877 -0.90538 -0.83021 -0.67266 -0.50279 Alpha occ. eigenvalues -- -0.46474 -0.44883 -0.33282 -0.32936 -0.31407 Alpha occ. eigenvalues -- -0.30967 Alpha virt. eigenvalues -- -0.01600 0.02851 0.09225 0.11570 0.34177 Alpha virt. eigenvalues -- 0.38592 0.41544 0.41590 0.42534 0.45736 Alpha virt. eigenvalues -- 0.47123 0.50317 0.50860 0.51693 0.61573 Alpha virt. eigenvalues -- 0.79019 0.80352 0.81825 0.86178 0.86224 Alpha virt. eigenvalues -- 0.86525 0.88260 0.89775 0.94982 1.01489 Alpha virt. eigenvalues -- 1.03997 1.10861 1.30863 1.68180 1.71235 Alpha virt. eigenvalues -- 2.09407 2.11798 2.18647 4.01008 4.25924 Alpha virt. eigenvalues -- 4.29460 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270547 0.219652 0.219652 0.367495 0.367495 2 Cl 0.219652 16.955157 -0.062057 -0.046615 -0.046615 3 Cl 0.219652 -0.062057 16.955157 -0.046615 -0.046615 4 H 0.367495 -0.046615 -0.046615 0.515810 -0.032017 5 H 0.367495 -0.046615 -0.046615 -0.032017 0.515810 Mulliken charges: 1 1 C -0.444841 2 Cl -0.019522 3 Cl -0.019522 4 H 0.241942 5 H 0.241942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039044 2 Cl -0.019522 3 Cl -0.019522 APT charges: 1 1 C 0.697595 2 Cl -0.324106 3 Cl -0.324106 4 H -0.024692 5 H -0.024692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.648211 2 Cl -0.324106 3 Cl -0.324106 Electronic spatial extent (au): = 379.8354 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.8525 Tot= 1.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1856 YY= -33.9677 ZZ= -29.5576 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3847 YY= -2.3974 ZZ= 2.0127 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6705 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0697 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5729 YYYY= -359.1528 ZZZZ= -70.5664 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.1119 XXZZ= -16.6589 YYZZ= -71.3561 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.327420435247D+02 E-N=-2.543708828866D+03 KE= 9.565093225850D+02 Symmetry A1 KE= 4.481548443335D+02 Symmetry A2 KE= 4.585526489229D+01 Symmetry B1 KE= 4.783790953663D+01 Symmetry B2 KE= 4.146613038225D+02 Exact polarizability: 20.241 0.000 42.671 -0.000 -0.000 25.686 Approx polarizability: 27.269 -0.000 59.498 -0.000 0.000 36.375 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 --- -13.1767 -7.0101 -6.1975 -0.0047 -0.0044 0.0048 Low frequencies --- 283.5571 704.9556 729.0355 Diagonal vibrational polarizability: 0.0691439 8.9987293 1.0302494 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 283.5571 704.9556 729.0355 Red. masses -- 19.2091 7.4444 8.6266 Frc consts -- 0.9100 2.1797 2.7014 IR Inten -- 0.6012 14.8483 160.9823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.41 0.00 -0.00 0.63 -0.00 0.72 0.00 2 17 0.00 0.48 0.08 -0.00 0.13 -0.12 0.00 -0.14 0.10 3 17 0.00 -0.48 0.08 -0.00 -0.13 -0.12 -0.00 -0.14 -0.10 4 1 -0.01 -0.00 -0.42 0.08 -0.00 0.52 0.00 0.46 0.00 5 1 0.01 0.00 -0.42 -0.08 -0.00 0.52 -0.00 0.46 0.00 4 5 6 B1 A2 B2 Frequencies -- 914.3123 1197.2362 1321.4506 Red. masses -- 1.3551 1.0180 1.1070 Frc consts -- 0.6674 0.8597 1.1390 IR Inten -- 2.1100 0.0000 55.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.00 2 17 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 3 17 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 4 1 -0.26 -0.00 0.65 0.00 0.71 -0.00 -0.00 0.70 0.00 5 1 -0.26 -0.00 -0.65 -0.00 -0.71 -0.00 -0.00 0.70 0.00 7 8 9 A1 A1 B1 Frequencies -- 1489.3922 3144.3150 3223.2815 Red. masses -- 1.0754 1.0536 1.1177 Frc consts -- 1.4055 6.1370 6.8418 IR Inten -- 0.0803 8.8213 0.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.00 0.00 -0.06 -0.10 -0.00 0.00 2 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.41 0.00 0.57 0.60 0.00 0.38 0.59 0.00 0.39 5 1 0.41 -0.00 0.57 -0.60 -0.00 0.38 0.59 0.00 -0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 83.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 56.079960 564.745879 609.190501 X 0.000000 0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.54447 0.15337 0.14218 Rotational constants (GHZ): 32.18157 3.19567 2.96252 Zero-point vibrational energy 77802.3 (Joules/Mol) 18.59521 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.98 1014.27 1048.92 1315.49 1722.56 (Kelvin) 1901.27 2142.90 4523.97 4637.58 Zero-point correction= 0.029633 (Hartree/Particle) Thermal correction to Energy= 0.033203 Thermal correction to Enthalpy= 0.034147 Thermal correction to Gibbs Free Energy= 0.003460 Sum of electronic and zero-point Energies= -959.666714 Sum of electronic and thermal Energies= -959.663144 Sum of electronic and thermal Enthalpies= -959.662200 Sum of electronic and thermal Free Energies= -959.692887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.835 10.163 64.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.197 Rotational 0.889 2.981 23.093 Vibrational 19.058 4.202 2.297 Vibration 1 0.682 1.704 1.512 Q Log10(Q) Ln(Q) Total Bot 0.256283D-01 -1.591280 -3.664057 Total V=0 0.109421D+13 12.039102 27.721056 Vib (Bot) 0.340947D-13 -13.467313 -31.009635 Vib (Bot) 1 0.676756D+00 -0.169568 -0.390444 Vib (V=0) 0.145569D+01 0.163068 0.375479 Vib (V=0) 1 0.134143D+01 0.127567 0.293734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302351D+08 7.480511 17.224513 Rotational 0.248612D+05 4.395523 10.121065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049077 0.000000000 -0.000034703 2 17 -0.000005244 -0.000000000 0.000086793 3 17 0.000080081 -0.000000000 -0.000033875 4 1 -0.000012880 -0.000016697 -0.000009108 5 1 -0.000012880 0.000016697 -0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086793 RMS 0.000036322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086920 RMS 0.000034005 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 A1 R1 0.20637 R2 0.03137 0.20637 R3 0.00480 0.00480 0.35715 R4 0.00480 0.00480 0.00239 0.35715 A1 0.00298 0.00298 0.00181 0.00167 0.03162 A2 0.00997 -0.00106 -0.00249 -0.00335 -0.00974 A3 0.01843 -0.01210 -0.00316 -0.00227 -0.01763 A4 -0.00106 0.00997 -0.00249 -0.00335 -0.00974 A5 -0.01210 0.01843 -0.00316 -0.00227 -0.01763 A6 -0.01904 -0.01904 0.00997 0.01003 0.02457 D1 -0.00894 -0.00894 0.00079 0.00198 -0.02661 D2 0.00740 0.00740 -0.00160 -0.00069 0.01716 D3 -0.01260 0.01999 -0.00080 -0.00035 0.00858 D4 -0.01999 0.01260 0.00080 0.00035 -0.00858 A2 A3 A4 A5 A6 A2 0.04622 A3 -0.03024 0.08843 A4 0.00100 0.02134 0.04622 A5 0.02134 -0.03612 -0.03024 0.08843 A6 -0.03002 -0.02718 -0.03002 -0.02718 0.09430 D1 -0.01646 0.02665 -0.01646 0.02665 0.00619 D2 -0.01710 0.00995 -0.01710 0.00995 -0.00279 D3 -0.02008 -0.00242 0.00298 0.01237 -0.00140 D4 -0.00298 -0.01237 0.02008 0.00242 0.00140 D1 D2 D3 D4 D1 0.05187 D2 -0.00031 0.03267 D3 -0.00015 0.01633 0.02690 D4 0.00015 -0.01633 0.01057 0.02690 ITU= 0 Eigenvalues --- 0.04471 0.06701 0.11036 0.13863 0.13978 Eigenvalues --- 0.19776 0.24635 0.35478 0.36124 Angle between quadratic step and forces= 16.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38414 0.00009 0.00000 0.00037 0.00037 3.38451 R2 3.38414 0.00009 0.00000 0.00037 0.00037 3.38451 R3 2.05523 0.00002 0.00000 0.00005 0.00005 2.05528 R4 2.05523 0.00002 0.00000 0.00005 0.00005 2.05528 A1 1.97758 0.00000 0.00000 -0.00003 -0.00003 1.97756 A2 1.88531 0.00000 0.00000 -0.00001 -0.00001 1.88529 A3 1.88531 0.00000 0.00000 -0.00001 -0.00001 1.88529 A4 1.88531 0.00000 0.00000 -0.00001 -0.00001 1.88529 A5 1.88531 0.00000 0.00000 -0.00001 -0.00001 1.88529 A6 1.94615 -0.00000 0.00000 0.00008 0.00008 1.94623 D1 -2.14522 -0.00000 0.00000 0.00005 0.00005 -2.14518 D2 2.14522 0.00000 0.00000 -0.00005 -0.00005 2.14518 D3 -2.06898 0.00000 0.00000 -0.00002 -0.00002 -2.06900 D4 2.06898 -0.00000 0.00000 0.00002 0.00002 2.06900 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.331735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7908 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7908 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.0201 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0201 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0201 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5061 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.9122 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 122.9122 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.5439 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 118.5439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728828D+00 0.185250D+01 0.617926D+01 x -0.595086D+00 -0.151256D+01 -0.504535D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.420789D+00 -0.106954D+01 -0.356760D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.295328D+02 0.437631D+01 0.486930D+01 aniso 0.202639D+02 0.300280D+01 0.334107D+01 xx 0.313476D+02 0.464523D+01 0.516852D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.202414D+02 0.299946D+01 0.333735D+01 zx -0.800708D+01 -0.118653D+01 -0.132019D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.370094D+02 0.548423D+01 0.610203D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.01069632 17 -2.82697732 0.00000000 -1.87095807 17 2.82697732 -0.00000000 -1.87095807 1 0.00000000 1.69889651 1.14590899 1 -0.00000000 -1.69889651 1.14590899 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728828D+00 0.185250D+01 0.617926D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.728828D+00 0.185250D+01 0.617926D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.295328D+02 0.437631D+01 0.486930D+01 aniso 0.202639D+02 0.300280D+01 0.334107D+01 xx 0.426713D+02 0.632323D+01 0.703555D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.202414D+02 0.299946D+01 0.333735D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.256857D+02 0.380623D+01 0.423500D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C1H2Cl2\CESCHWARZ\16-Jun-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CH2Cl2\\0,1\C,0.0046215723,0.,0.0032679451\Cl,-0.0553123823,0.,1 .7930722445\Cl,1.6720872636,0.,-0.6498397623\H,-0.495114482,-0.8990173 177,-0.3500988077\H,-0.495114482,0.8990173177,-0.3500988077\\Version=E S64L-G16RevC.01\State=1-A1\HF=-959.696347\RMSD=5.719e-10\RMSF=3.632e-0 5\ZeroPoint=0.0296333\Thermal=0.0332027\ETot=-959.6631443\HTot=-959.66 22001\GTot=-959.6928875\Dipole=-0.5950858,0.,-0.4207892\DipoleDeriv=0. 7868716,0.,-0.4780042,0.,0.1810407,0.,-0.4780042,0.,1.1248716,-0.18523 11,0.,0.0672241,0.,-0.1236929,0.,0.2183504,0.,-0.663393,-0.5205165,0., 0.3368916,0.,-0.1236929,0.,0.1857654,0.,-0.3281076,-0.040562,-0.046109 4,0.0369442,-0.0395418,0.0331725,-0.0279603,0.0369442,-0.0326043,-0.06 66855,-0.040562,0.0461094,0.0369442,0.0395418,0.0331725,0.0279603,0.03 69442,0.0326043,-0.0666855\Polar=31.34757,0.,20.2413876,-8.0070846,0., 37.0094338\Quadrupole=0.4034557,0.2860097,-0.6894654,0.,1.5456237,0.\P G=C02V [C2(C1),SGV(Cl2),SGV'(H2)]\NImag=0\\0.36654219,0.,0.60280267,0. 08663765,0.,0.30528012,-0.03185877,0.,-0.00351597,0.02880286,0.,-0.039 76950,0.,0.,0.02314897,-0.02308471,0.,-0.13149114,-0.00368284,0.,0.206 32756,-0.12878066,0.,0.01118235,-0.00467669,0.,0.02445816,0.18428778,0 .,-0.03976950,0.,0.,0.00364296,0.,0.,0.02314897,0.03075110,0.,-0.03456 924,0.02553226,0.,-0.02235097,-0.05865506,0.,0.05084263,-0.10295138,-0 .10986374,-0.04715202,0.00386630,0.00100440,0.00115470,-0.02541522,-0. 01777632,0.00118585,0.11396003,-0.10891767,-0.26163183,-0.07701642,0.0 0225405,0.00648879,0.00388389,0.00441311,0.00648879,0.00083050,0.11444 309,0.26596726,-0.04715202,-0.07768539,-0.06960987,-0.00916673,-0.0192 0975,-0.02624272,0.01150728,0.00735020,0.00303879,0.03984123,0.0809234 8,0.08578803,-0.10295138,0.10986374,-0.04715202,0.00386630,-0.00100440 ,0.00115470,-0.02541522,0.01777632,0.00118585,0.01054027,-0.01219258,0 .00497025,0.11396003,0.10891767,-0.26163183,0.07701642,-0.00225405,0.0 0648879,-0.00388389,-0.00441311,0.00648879,-0.00083050,0.01219258,-0.0 1731301,0.00862146,-0.11444309,0.26596726,-0.04715202,0.07768539,-0.06 960987,-0.00916673,0.01920975,-0.02624272,0.01150728,-0.00735020,0.003 03879,0.00497025,-0.00862146,0.00702577,0.03984123,-0.08092348,0.08578 803\\0.00004908,0.,0.00003470,0.00000524,0.,-0.00008679,-0.00008008,0. ,0.00003388,0.00001288,0.00001670,0.00000911,0.00001288,-0.00001670,0. 00000911\\\@ The archive entry for this job was punched. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:04:09 2020.