Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623206/Gau-27282.inp" -scrdir="/scratch/webmo-13362/623206/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27283. 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 4-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- CCl2 dichlorocarbene triplet ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.75272 B2 1.75272 A1 109.31948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7527 estimate D2E/DX2 ! ! R2 R(1,3) 1.7527 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3195 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= 20 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 1.752716 3 17 0 1.654018 0.000000 -0.579860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.752716 0.000000 3 Cl 1.752716 2.859490 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.861751 2 17 0 -0.000000 1.429745 -0.152074 3 17 0 -0.000000 -1.429745 -0.152074 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0045474 3.5349937 3.2925356 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 115.0737076078 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.343684620 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0054, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.59124-101.59124 -10.33836 -9.50687 -9.50685 Alpha occ. eigenvalues -- -7.27170 -7.27168 -7.26129 -7.26128 -7.26111 Alpha occ. eigenvalues -- -7.26110 -0.93072 -0.85802 -0.62616 -0.47355 Alpha occ. eigenvalues -- -0.43197 -0.42456 -0.35418 -0.33355 -0.32022 Alpha occ. eigenvalues -- -0.23098 Alpha virt. eigenvalues -- -0.01250 0.02769 0.29799 0.37127 0.39897 Alpha virt. eigenvalues -- 0.40031 0.40417 0.42652 0.45903 0.48238 Alpha virt. eigenvalues -- 0.50563 0.51839 0.62755 0.75797 0.75896 Alpha virt. eigenvalues -- 0.81929 0.82399 0.83242 0.83992 0.87406 Alpha virt. eigenvalues -- 0.94156 0.96265 1.03699 1.04490 1.66804 Alpha virt. eigenvalues -- 1.70678 1.73244 2.00019 2.13271 3.85607 Alpha virt. eigenvalues -- 4.23817 4.25675 Beta occ. eigenvalues -- -101.58934-101.58934 -10.31004 -9.50507 -9.50505 Beta occ. eigenvalues -- -7.26868 -7.26866 -7.25904 -7.25904 -7.25833 Beta occ. eigenvalues -- -7.25832 -0.91010 -0.84539 -0.57611 -0.45202 Beta occ. eigenvalues -- -0.39577 -0.38755 -0.34036 -0.32627 Beta virt. eigenvalues -- -0.17223 -0.06572 0.01686 0.06309 0.30615 Beta virt. eigenvalues -- 0.37609 0.41069 0.41194 0.41205 0.43121 Beta virt. eigenvalues -- 0.46353 0.48751 0.56537 0.59177 0.64408 Beta virt. eigenvalues -- 0.77561 0.78354 0.82956 0.83399 0.84232 Beta virt. eigenvalues -- 0.85192 0.89915 0.95354 0.98793 1.05529 Beta virt. eigenvalues -- 1.07613 1.78097 1.78396 1.81068 2.07859 Beta virt. eigenvalues -- 2.18234 3.90656 4.24441 4.27470 Condensed to atoms (all electrons): 1 2 3 1 C 5.791387 0.168873 0.168873 2 Cl 0.168873 16.849833 -0.083272 3 Cl 0.168873 -0.083272 16.849833 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.945419 -0.167978 -0.167978 2 Cl -0.167978 0.346105 0.017142 3 Cl -0.167978 0.017142 0.346105 Mulliken charges and spin densities: 1 2 1 C -0.129133 1.609463 2 Cl 0.064567 0.195268 3 Cl 0.064567 0.195268 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.129133 1.609463 2 Cl 0.064567 0.195268 3 Cl 0.064567 0.195268 Electronic spatial extent (au): = 334.2162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.1038 Tot= 0.1038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9909 YY= -29.9660 ZZ= -29.5656 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8167 YY= 0.2082 ZZ= 0.6086 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.7079 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3053 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8726 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.5425 YYYY= -322.5447 ZZZZ= -59.3924 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -62.9318 XXZZ= -16.0289 YYZZ= -61.9192 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.150737076078D+02 E-N=-2.505181741569D+03 KE= 9.551775496879D+02 Symmetry A1 KE= 4.472168579293D+02 Symmetry A2 KE= 4.597966486825D+01 Symmetry B1 KE= 4.687761754877D+01 Symmetry B2 KE= 4.151034093415D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP=-7.119305145409D-15 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP= 1.906711821851D-14 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.88861 499.48386 178.22826 166.60988 2 Cl(35) 0.06306 13.82403 4.93276 4.61120 3 Cl(35) 0.06306 13.82403 4.93276 4.61120 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.912278 -0.892241 -0.020036 2 Atom 0.121989 -0.962260 0.840270 3 Atom 0.121989 -0.962260 0.840270 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 -0.000000 -0.386402 3 Atom -0.000000 -0.000000 0.386402 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8922 -119.730 -42.723 -39.938 0.0000 1.0000 -0.0000 1 C(13) Bbb -0.0200 -2.689 -0.959 -0.897 0.0000 0.0000 1.0000 Bcc 0.9123 122.419 43.682 40.835 1.0000 -0.0000 -0.0000 Baa -1.0416 -54.515 -19.452 -18.184 0.0000 0.9796 0.2011 2 Cl(35) Bbb 0.1220 6.385 2.278 2.130 1.0000 -0.0000 0.0000 Bcc 0.9196 48.130 17.174 16.055 -0.0000 -0.2011 0.9796 Baa -1.0416 -54.515 -19.452 -18.184 -0.0000 0.9796 -0.2011 3 Cl(35) Bbb 0.1220 6.385 2.278 2.130 1.0000 0.0000 0.0000 Bcc 0.9196 48.130 17.174 16.055 -0.0000 0.2011 0.9796 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041154403 0.000000000 0.029182380 2 17 -0.022896167 -0.000000000 -0.011320873 3 17 -0.018258236 -0.000000000 -0.017861507 ------------------------------------------------------------------- Cartesian Forces: Max 0.041154403 RMS 0.020683030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075835594 RMS 0.044748786 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.30226 R2 0.00000 0.30226 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.30226 0.30226 RFO step: Lambda=-2.19389048D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19097772 RMS(Int)= 0.04673235 Iteration 2 RMS(Cart)= 0.06867655 RMS(Int)= 0.00203506 Iteration 3 RMS(Cart)= 0.00203810 RMS(Int)= 0.00000016 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.57D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31215 -0.01132 0.00000 -0.03492 -0.03492 3.27723 R2 3.31215 -0.01132 0.00000 -0.03492 -0.03492 3.27723 A1 1.90798 0.07584 0.00000 0.27887 0.27887 2.18685 Item Value Threshold Converged? Maximum Force 0.075836 0.000450 NO RMS Force 0.044749 0.000300 NO Maximum Displacement 0.249596 0.001800 NO RMS Displacement 0.257900 0.001200 NO Predicted change in Energy=-1.184929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118031 0.000000 0.083695 2 17 0 -0.122999 -0.000000 1.801101 3 17 0 1.658986 0.000000 -0.711941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.734237 0.000000 3 Cl 1.734237 3.080722 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.677267 2 17 0 0.000000 1.540361 -0.119518 3 17 0 -0.000000 -1.540361 -0.119518 --------------------------------------------------------------------- Rotational constants (GHZ): 77.7189001 3.0455152 2.9306730 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 111.8893167212 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.90D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/623206/Gau-27283.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 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 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.355248171 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0034 = 0.0000 = 0.0000 = 1.0000 = 2.0055 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0055, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014766468 0.000000000 0.010470828 2 17 0.000622574 -0.000000000 -0.016525591 3 17 -0.015389042 -0.000000000 0.006054763 ------------------------------------------------------------------- Cartesian Forces: Max 0.016525591 RMS 0.009858174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016451733 RMS 0.013803882 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-02 DEPred=-1.18D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4963D-01 Trust test= 9.76D-01 RLast= 2.83D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29811 R2 -0.00415 0.29811 A1 0.05521 0.05521 0.26602 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20067 0.30226 0.35930 RFO step: Lambda=-2.16813369D-03 EMin= 2.00671533D-01 Quartic linear search produced a step of 0.18901. Iteration 1 RMS(Cart)= 0.05826213 RMS(Int)= 0.00149283 Iteration 2 RMS(Cart)= 0.00197815 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27723 -0.01645 -0.00660 -0.06188 -0.06848 3.20875 R2 3.27723 -0.01645 -0.00660 -0.06188 -0.06848 3.20875 A1 2.18685 0.00551 0.05271 0.00882 0.06153 2.24838 Item Value Threshold Converged? Maximum Force 0.016452 0.000450 NO RMS Force 0.013804 0.000300 NO Maximum Displacement 0.065164 0.001800 NO RMS Displacement 0.058133 0.001200 NO Predicted change in Energy=-1.175236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152514 -0.000000 0.108147 2 17 0 -0.135090 -0.000000 1.781611 3 17 0 1.636594 0.000000 -0.716903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.697999 0.000000 3 Cl 1.697999 3.062913 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.623369 2 17 0 0.000000 1.531457 -0.110006 3 17 0 -0.000000 -1.531457 -0.110006 --------------------------------------------------------------------- Rotational constants (GHZ): 91.7393084 3.0810332 2.9809201 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.5064218205 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.80D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/623206/Gau-27283.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 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 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.356609627 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0054, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136945 0.000000000 -0.000097107 2 17 0.001342778 -0.000000000 -0.001748535 3 17 -0.001205834 -0.000000000 0.001845641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845641 RMS 0.001040782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003296071 RMS 0.002481572 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-03 DEPred=-1.18D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4421D-01 Trust test= 1.16D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28365 R2 -0.01861 0.28365 A1 0.05931 0.05931 0.27510 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18604 0.30226 0.35411 RFO step: Lambda=-5.08620568D-05 EMin= 1.86039860D-01 Quartic linear search produced a step of 0.02354. Iteration 1 RMS(Cart)= 0.01092514 RMS(Int)= 0.00003327 Iteration 2 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20875 -0.00195 -0.00161 -0.00344 -0.00505 3.20370 R2 3.20875 -0.00195 -0.00161 -0.00344 -0.00505 3.20370 A1 2.24838 -0.00330 0.00145 -0.01133 -0.00988 2.23850 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.011653 0.001800 NO RMS Displacement 0.010932 0.001200 NO Predicted change in Energy=-2.616226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149038 -0.000000 0.105682 2 17 0 -0.129854 -0.000000 1.777910 3 17 0 1.634833 0.000000 -0.710737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.695325 0.000000 3 Cl 1.695325 3.050817 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.628803 2 17 0 0.000000 1.525408 -0.110965 3 17 0 -0.000000 -1.525408 -0.110965 --------------------------------------------------------------------- Rotational constants (GHZ): 90.1606352 3.1055142 3.0021088 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.8046445121 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.78D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/623206/Gau-27283.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.356642628 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210124 0.000000000 -0.000148998 2 17 0.000369021 -0.000000000 -0.000297749 3 17 -0.000158897 -0.000000000 0.000446747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446747 RMS 0.000239447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009205 RMS 0.000650561 Search for a local minimum. Step number 4 out of a maximum of 20 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 4 DE= -3.30D-05 DEPred=-2.62D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 8.4853D-01 3.6586D-02 Trust test= 1.26D+00 RLast= 1.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27976 R2 -0.02250 0.27976 A1 0.03002 0.03002 0.20069 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17797 0.27999 0.30226 RFO step: Lambda=-6.53625784D-07 EMin= 1.77968903D-01 Quartic linear search produced a step of 0.34421. Iteration 1 RMS(Cart)= 0.00447028 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20370 -0.00035 -0.00174 0.00094 -0.00080 3.20290 R2 3.20370 -0.00035 -0.00174 0.00094 -0.00080 3.20290 A1 2.23850 -0.00101 -0.00340 -0.00131 -0.00472 2.23378 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.004523 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-2.703476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147184 -0.000000 0.104367 2 17 0 -0.127696 -0.000000 1.776832 3 17 0 1.634530 0.000000 -0.708343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.694903 0.000000 3 Cl 1.694903 3.046561 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.631701 2 17 0 0.000000 1.523280 -0.111477 3 17 0 -0.000000 -1.523280 -0.111477 --------------------------------------------------------------------- Rotational constants (GHZ): 89.3352452 3.1141968 3.0092938 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.8905325922 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.78D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/623206/Gau-27283.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.356645283 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008343 0.000000000 0.000005916 2 17 -0.000001167 -0.000000000 -0.000007195 3 17 -0.000007176 -0.000000000 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008343 RMS 0.000004840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007426 RMS 0.000007087 Search for a local minimum. Step number 5 out of a maximum of 20 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 2 3 4 5 DE= -2.65D-06 DEPred=-2.70D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-03 DXNew= 8.4853D-01 1.4547D-02 Trust test= 9.82D-01 RLast= 4.85D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27591 R2 -0.02635 0.27591 A1 0.03147 0.03147 0.20493 ITU= 1 1 1 1 Eigenvalues --- 0.17747 0.27703 0.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99294 0.00706 Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20290 -0.00001 0.00001 -0.00004 -0.00003 3.20287 R2 3.20290 -0.00001 0.00001 -0.00004 -0.00003 3.20287 A1 2.23378 0.00001 0.00003 0.00001 0.00005 2.23383 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.047253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6949 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.9864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147184 -0.000000 0.104367 2 17 0 -0.127696 -0.000000 1.776832 3 17 0 1.634530 0.000000 -0.708343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.694903 0.000000 3 Cl 1.694903 3.046561 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.631701 2 17 0 -0.000000 1.523280 -0.111477 3 17 0 -0.000000 -1.523280 -0.111477 --------------------------------------------------------------------- Rotational constants (GHZ): 89.3352452 3.1141968 3.0092938 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.59537-101.59537 -10.31825 -9.51100 -9.51099 Alpha occ. eigenvalues -- -7.27529 -7.27528 -7.26565 -7.26565 -7.26555 Alpha occ. eigenvalues -- -7.26554 -0.93737 -0.87534 -0.62203 -0.48980 Alpha occ. eigenvalues -- -0.43048 -0.43016 -0.36174 -0.35152 -0.28291 Alpha occ. eigenvalues -- -0.21572 Alpha virt. eigenvalues -- -0.01237 0.07325 0.28160 0.36615 0.38549 Alpha virt. eigenvalues -- 0.40262 0.41296 0.41702 0.45408 0.48006 Alpha virt. eigenvalues -- 0.51977 0.53380 0.63007 0.73490 0.77633 Alpha virt. eigenvalues -- 0.81944 0.81965 0.82545 0.82868 0.90082 Alpha virt. eigenvalues -- 0.95358 0.98415 1.05805 1.09739 1.66101 Alpha virt. eigenvalues -- 1.69796 1.76392 2.12454 2.16261 3.87057 Alpha virt. eigenvalues -- 4.23072 4.29185 Beta occ. eigenvalues -- -101.59343-101.59343 -10.29024 -9.50915 -9.50914 Beta occ. eigenvalues -- -7.27277 -7.27276 -7.26324 -7.26323 -7.26234 Beta occ. eigenvalues -- -7.26233 -0.91533 -0.86297 -0.57518 -0.46977 Beta occ. eigenvalues -- -0.39566 -0.39165 -0.34660 -0.34308 Beta virt. eigenvalues -- -0.12760 -0.05551 0.01524 0.10264 0.28775 Beta virt. eigenvalues -- 0.36994 0.39408 0.41019 0.41915 0.43231 Beta virt. eigenvalues -- 0.45895 0.48527 0.58191 0.60678 0.64427 Beta virt. eigenvalues -- 0.75348 0.80462 0.83061 0.83107 0.83655 Beta virt. eigenvalues -- 0.83980 0.92511 0.96581 1.01044 1.08372 Beta virt. eigenvalues -- 1.11848 1.77538 1.79895 1.83575 2.17268 Beta virt. eigenvalues -- 2.22239 3.91867 4.23677 4.31257 Condensed to atoms (all electrons): 1 2 3 1 C 5.868245 0.155473 0.155473 2 Cl 0.155473 16.801793 -0.046862 3 Cl 0.155473 -0.046862 16.801793 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.063007 -0.221643 -0.221643 2 Cl -0.221643 0.394481 0.017301 3 Cl -0.221643 0.017301 0.394481 Mulliken charges and spin densities: 1 2 1 C -0.179191 1.619721 2 Cl 0.089596 0.190139 3 Cl 0.089596 0.190139 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.179191 1.619721 2 Cl 0.089596 0.190139 3 Cl 0.089596 0.190139 Electronic spatial extent (au): = 358.5947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.3348 Tot= 0.3348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7770 YY= -28.7762 ZZ= -30.2999 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8260 YY= 1.1748 ZZ= -0.3489 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.9665 XYY= 0.0000 XXY= -0.0000 XXZ= -0.9843 XZZ= 0.0000 YZZ= -0.0000 YYZ= -3.8006 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1187 YYYY= -347.7393 ZZZZ= -48.0969 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -69.3049 XXZZ= -13.7465 YYZZ= -68.3212 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.138905325922D+02 E-N=-2.502770387356D+03 KE= 9.552464664105D+02 Symmetry A1 KE= 4.473986465718D+02 Symmetry A2 KE= 4.594802162205D+01 Symmetry B1 KE= 4.692792318915D+01 Symmetry B2 KE= 4.149718750275D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 2.572594914874D-15 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP=-1.275807123792D-14 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.82218 462.14524 164.90491 154.15506 2 Cl(35) 0.10449 22.90707 8.17381 7.64098 3 Cl(35) 0.10449 22.90707 8.17381 7.64098 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.850130 -0.916552 0.066421 2 Atom 0.225191 -0.836085 0.610894 3 Atom 0.225191 -0.836085 0.610894 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000000 2 Atom 0.000000 -0.000000 -0.590530 3 Atom -0.000000 -0.000000 0.590530 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9166 -122.992 -43.887 -41.026 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0664 8.913 3.180 2.973 -0.0000 -0.0000 1.0000 Bcc 0.8501 114.079 40.706 38.053 1.0000 0.0000 0.0000 Baa -1.0465 -54.771 -19.544 -18.270 0.0000 0.9420 0.3356 2 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 -0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 -0.3356 0.9420 Baa -1.0465 -54.771 -19.544 -18.270 -0.0000 0.9420 -0.3356 3 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 0.3356 0.9420 --------------------------------------------------------------------------------- B after Tr= 0.076488 0.000000 0.054237 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 Variables: B1=1.69490319 B2=1.69490319 A1=127.98636819 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\UB3LYP\6-31G(d)\C1Cl2(3)\BESSELMAN\04-Jul-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CCl2 dichlorocarbe ne triplet\\0,3\C,0.1471835611,0.,0.104367124\Cl,-0.1276956113,0.,1.77 68318522\Cl,1.6345296709,0.,-0.7083433879\\Version=ES64L-G16RevC.01\St ate=3-B1\HF=-958.3566453\S2=2.005332\S2-1=0.\S2A=2.000016\RMSD=3.066e- 09\RMSF=4.840e-06\Dipole=0.1074355,0.,0.0761819\Quadrupole=0.1196523,- 0.6140842,0.4944318,0.,-0.5345186,0.\PG=C02V [C2(C1),SGV(Cl2)]\\@ The archive entry for this job was punched. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 41.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 4 07:54:49 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-13362/623206/Gau-27283.chk" ---------------------------- CCl2 dichlorocarbene triplet ---------------------------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. (old form). C,0,0.1471835611,0.,0.104367124 Cl,0,-0.1276956113,0.,1.7768318522 Cl,0,1.6345296709,0.,-0.7083433879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6949 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6949 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.9864 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 0.147184 -0.000000 0.104367 2 17 0 -0.127696 -0.000000 1.776832 3 17 0 1.634530 0.000000 -0.708343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.694903 0.000000 3 Cl 1.694903 3.046561 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.631701 2 17 0 -0.000000 1.523280 -0.111477 3 17 0 -0.000000 -1.523280 -0.111477 --------------------------------------------------------------------- Rotational constants (GHZ): 89.3352452 3.1141968 3.0092938 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.8905325922 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.78D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/623206/Gau-27283.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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(UB3LYP) = -958.356645283 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 21 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 21 NOB= 19 NVA= 32 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11510724. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.46D-14 1.11D-08 XBig12= 9.45D+01 4.54D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-14 1.11D-08 XBig12= 1.32D+01 1.07D+00. 9 vectors produced by pass 2 Test12= 1.46D-14 1.11D-08 XBig12= 6.51D-01 3.72D-01. 9 vectors produced by pass 3 Test12= 1.46D-14 1.11D-08 XBig12= 6.78D-02 6.76D-02. 9 vectors produced by pass 4 Test12= 1.46D-14 1.11D-08 XBig12= 4.08D-04 7.66D-03. 9 vectors produced by pass 5 Test12= 1.46D-14 1.11D-08 XBig12= 4.68D-06 6.55D-04. 9 vectors produced by pass 6 Test12= 1.46D-14 1.11D-08 XBig12= 5.71D-08 5.55D-05. 7 vectors produced by pass 7 Test12= 1.46D-14 1.11D-08 XBig12= 4.26D-10 5.74D-06. 3 vectors produced by pass 8 Test12= 1.46D-14 1.11D-08 XBig12= 1.88D-12 2.96D-07. 1 vectors produced by pass 9 Test12= 1.46D-14 1.11D-08 XBig12= 1.16D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 74 with 9 vectors. Isotropic polarizability for W= 0.000000 28.00 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: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.59537-101.59537 -10.31825 -9.51100 -9.51099 Alpha occ. eigenvalues -- -7.27529 -7.27528 -7.26565 -7.26565 -7.26555 Alpha occ. eigenvalues -- -7.26554 -0.93737 -0.87534 -0.62203 -0.48980 Alpha occ. eigenvalues -- -0.43048 -0.43016 -0.36174 -0.35152 -0.28291 Alpha occ. eigenvalues -- -0.21572 Alpha virt. eigenvalues -- -0.01237 0.07325 0.28160 0.36615 0.38549 Alpha virt. eigenvalues -- 0.40262 0.41296 0.41702 0.45408 0.48006 Alpha virt. eigenvalues -- 0.51977 0.53380 0.63007 0.73490 0.77633 Alpha virt. eigenvalues -- 0.81944 0.81965 0.82545 0.82868 0.90082 Alpha virt. eigenvalues -- 0.95358 0.98415 1.05805 1.09739 1.66101 Alpha virt. eigenvalues -- 1.69796 1.76392 2.12454 2.16261 3.87057 Alpha virt. eigenvalues -- 4.23072 4.29185 Beta occ. eigenvalues -- -101.59343-101.59343 -10.29024 -9.50915 -9.50914 Beta occ. eigenvalues -- -7.27277 -7.27276 -7.26324 -7.26324 -7.26234 Beta occ. eigenvalues -- -7.26233 -0.91533 -0.86297 -0.57518 -0.46977 Beta occ. eigenvalues -- -0.39566 -0.39165 -0.34660 -0.34308 Beta virt. eigenvalues -- -0.12760 -0.05551 0.01524 0.10264 0.28775 Beta virt. eigenvalues -- 0.36994 0.39408 0.41019 0.41915 0.43231 Beta virt. eigenvalues -- 0.45895 0.48527 0.58191 0.60678 0.64427 Beta virt. eigenvalues -- 0.75348 0.80462 0.83061 0.83107 0.83655 Beta virt. eigenvalues -- 0.83980 0.92511 0.96581 1.01044 1.08372 Beta virt. eigenvalues -- 1.11848 1.77538 1.79895 1.83575 2.17268 Beta virt. eigenvalues -- 2.22239 3.91867 4.23677 4.31257 Condensed to atoms (all electrons): 1 2 3 1 C 5.868245 0.155473 0.155473 2 Cl 0.155473 16.801793 -0.046862 3 Cl 0.155473 -0.046862 16.801793 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.063007 -0.221643 -0.221643 2 Cl -0.221643 0.394481 0.017301 3 Cl -0.221643 0.017301 0.394481 Mulliken charges and spin densities: 1 2 1 C -0.179191 1.619721 2 Cl 0.089596 0.190139 3 Cl 0.089596 0.190139 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.179191 1.619721 2 Cl 0.089596 0.190139 3 Cl 0.089596 0.190139 APT charges: 1 1 C 0.541814 2 Cl -0.270907 3 Cl -0.270907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.541814 2 Cl -0.270907 3 Cl -0.270907 Electronic spatial extent (au): = 358.5947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.3348 Tot= 0.3348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7770 YY= -28.7762 ZZ= -30.2999 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8260 YY= 1.1748 ZZ= -0.3489 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.9665 XYY= 0.0000 XXY= -0.0000 XXZ= -0.9843 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.8006 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1187 YYYY= -347.7393 ZZZZ= -48.0969 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -69.3049 XXZZ= -13.7465 YYZZ= -68.3212 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.138905325922D+02 E-N=-2.502770387527D+03 KE= 9.552464664890D+02 Symmetry A1 KE= 4.473986466069D+02 Symmetry A2 KE= 4.594802163064D+01 Symmetry B1 KE= 4.692792320594D+01 Symmetry B2 KE= 4.149718750456D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 2.023554934727D-15 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP= 6.315613180000D-16 Exact polarizability: 14.986 0.000 48.310 -0.000 -0.000 20.712 Approx polarizability: 20.252 0.000 71.406 0.000 -0.000 31.593 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.82218 462.14524 164.90491 154.15506 2 Cl(35) 0.10449 22.90707 8.17381 7.64098 3 Cl(35) 0.10449 22.90707 8.17381 7.64098 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.850130 -0.916552 0.066421 2 Atom 0.225191 -0.836085 0.610894 3 Atom 0.225191 -0.836085 0.610894 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 -0.000000 -0.590530 3 Atom -0.000000 -0.000000 0.590530 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9166 -122.992 -43.887 -41.026 0.0000 1.0000 -0.0000 1 C(13) Bbb 0.0664 8.913 3.180 2.973 -0.0000 0.0000 1.0000 Bcc 0.8501 114.079 40.706 38.053 1.0000 -0.0000 0.0000 Baa -1.0465 -54.771 -19.544 -18.270 0.0000 0.9420 0.3356 2 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 -0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 -0.3356 0.9420 Baa -1.0465 -54.771 -19.544 -18.270 -0.0000 0.9420 -0.3356 3 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 0.3356 0.9420 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7938 -1.7151 -0.0053 -0.0045 -0.0034 1.0216 Low frequencies --- 301.2789 666.6230 968.7310 Diagonal vibrational polarizability: 0.0000000 6.5870855 0.2743565 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 -- 301.2789 666.6230 968.7310 Red. masses -- 24.8819 15.6927 13.5606 Frc consts -- 1.3307 4.1087 7.4978 IR Inten -- 0.0408 4.3306 229.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.66 0.00 -0.00 0.92 0.00 0.97 0.00 2 17 0.00 0.52 0.11 -0.00 0.24 -0.16 0.00 -0.17 0.08 3 17 -0.00 -0.52 0.11 -0.00 -0.24 -0.16 -0.00 -0.17 -0.08 ------------------- - 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 Molecular mass: 81.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 20.201895 579.520600 599.722495 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) 4.28742 0.14946 0.14442 Rotational constants (GHZ): 89.33525 3.11420 3.00929 Zero-point vibrational energy 11583.6 (Joules/Mol) 2.76856 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 433.47 959.12 1393.79 (Kelvin) Zero-point correction= 0.004412 (Hartree/Particle) Thermal correction to Energy= 0.007831 Thermal correction to Enthalpy= 0.008776 Thermal correction to Gibbs Free Energy= -0.022232 Sum of electronic and zero-point Energies= -958.352233 Sum of electronic and thermal Energies= -958.348814 Sum of electronic and thermal Enthalpies= -958.347870 Sum of electronic and thermal Free Energies= -958.378877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.914 8.940 65.260 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 22.089 Vibrational 3.137 2.978 1.864 Vibration 1 0.693 1.671 1.410 Q Log10(Q) Ln(Q) Total Bot 0.168217D+11 10.225871 23.545938 Total V=0 0.179985D+13 12.255236 28.218725 Vib (Bot) 0.128247D-01 -1.891951 -4.356379 Vib (Bot) 1 0.630776D+00 -0.200125 -0.460805 Vib (V=0) 0.137219D+01 0.137414 0.316408 Vib (V=0) 1 0.130491D+01 0.115580 0.266133 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.291528D+08 7.464680 17.188060 Rotational 0.149976D+05 4.176021 9.615644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008345 0.000000000 0.000005917 2 17 -0.000001168 -0.000000000 -0.000007196 3 17 -0.000007177 -0.000000000 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008345 RMS 0.000004841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007428 RMS 0.000007088 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 A1 R1 0.24132 R2 0.02375 0.24132 A1 0.02922 0.02922 0.20662 ITU= 0 Eigenvalues --- 0.18523 0.21758 0.28646 Angle between quadratic step and forces= 8.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20290 -0.00001 0.00000 -0.00003 -0.00003 3.20287 R2 3.20290 -0.00001 0.00000 -0.00003 -0.00003 3.20287 A1 2.23378 0.00001 0.00000 0.00004 0.00004 2.23383 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.804024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6949 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.9864 -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 0.131705D+00 0.334759D+00 0.111664D+01 x 0.107435D+00 0.273074D+00 0.910876D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.761820D-01 0.193635D+00 0.645898D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.280028D+02 0.414958D+01 0.461704D+01 aniso 0.308623D+02 0.457332D+01 0.508851D+01 xx 0.299456D+02 0.443748D+01 0.493737D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.149864D+02 0.222076D+01 0.247093D+01 zx -0.130224D+02 -0.192972D+01 -0.214710D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.390763D+02 0.579051D+01 0.644281D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.34096597 17 -2.87858295 -0.00000000 1.74536860 17 2.87858295 0.00000000 1.74536860 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131705D+00 0.334759D+00 0.111664D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.131705D+00 0.334759D+00 0.111664D+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 0.280028D+02 0.414958D+01 0.461704D+01 aniso 0.308623D+02 0.457332D+01 0.508851D+01 xx 0.483104D+02 0.715887D+01 0.796531D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.149864D+02 0.222076D+01 0.247093D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.207115D+02 0.306913D+01 0.341487D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\UB3LYP\6-31G(d)\C1Cl2(3)\BESSELMAN\04-Jul-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq\\CCl2 dichlorocarbene triplet\\0,3\C,0.1471835611,0.,0.104367124\ Cl,-0.1276956113,0.,1.7768318522\Cl,1.6345296709,0.,-0.7083433879\\Ver sion=ES64L-G16RevC.01\State=3-B1\HF=-958.3566453\S2=2.005332\S2-1=0.\S 2A=2.000016\RMSD=4.157e-10\RMSF=4.841e-06\ZeroPoint=0.004412\Thermal=0 .0078315\ETot=-958.3488138\HTot=-958.3478696\GTot=-958.378877\Dipole=0 .1074355,0.,0.076182\DipoleDeriv=0.6398269,0.,-0.6269298,0.,-0.0937855 ,0.,-0.6269298,0.,1.0794008,-0.0792733,0.,0.0894649,0.,0.0468928,0.,0. 3687393,0.,-0.7803405,-0.5605535,0.,0.537465,0.,0.0468928,0.,0.2581905 ,0.,-0.2990603\Polar=29.9456266,0.,14.9864243,-13.0223799,0.,39.076311 7\Quadrupole=0.1196523,-0.6140842,0.4944318,0.,-0.5345186,0.\PG=C02V [ C2(C1),SGV(Cl2)]\NImag=0\\0.20959471,0.,-0.00000114,-0.10062911,0.,0.2 8015115,-0.02785207,0.,0.01915440,0.02888461,0.,0.00000057,0.,0.,-0.00 000241,0.02752426,0.,-0.21702086,-0.04405127,0.,0.23257565,-0.18174264 ,0.,0.08147471,-0.00103255,0.,0.01652701,0.18277519,0.,0.00000057,0.,0 .,0.00000184,0.,0.,-0.00000241,0.07310484,0.,-0.06313029,0.02489687,0. ,-0.01555479,-0.09800172,0.,0.07868508\\-0.00000834,0.,-0.00000592,0.0 0000117,0.,0.00000720,0.00000718,0.,-0.00000128\\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 4 07:54:54 2021.