Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/344171/Gau-968287.inp" -scrdir="/scratch/webmo-1704971/344171/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 968288. 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-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---- OCl2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.72 B2 1.72 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.72 estimate D2E/DX2 ! ! R2 R(1,3) 1.72 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 8 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.720000 3 17 0 1.621632 0.000000 -0.573333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.720000 0.000000 3 Cl 1.720000 2.808748 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.803892 2 17 0 0.000000 1.404374 -0.189151 3 17 0 -0.000000 -1.404374 -0.189151 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3682679 3.6638711 3.3519193 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 138.1323684458 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= 97 RedAO= T EigKep= 4.60D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -995.569779343 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61983-101.61983 -19.26858 -9.53026 -9.53024 Alpha occ. eigenvalues -- -7.29949 -7.29949 -7.28329 -7.28329 -7.28256 Alpha occ. eigenvalues -- -7.28256 -1.11312 -0.87388 -0.77965 -0.53613 Alpha occ. eigenvalues -- -0.49369 -0.46926 -0.35773 -0.35762 -0.34104 Alpha occ. eigenvalues -- -0.30075 Alpha virt. eigenvalues -- -0.14615 -0.08179 0.01622 0.04491 0.05879 Alpha virt. eigenvalues -- 0.05944 0.09019 0.09028 0.09399 0.13313 Alpha virt. eigenvalues -- 0.17639 0.19164 0.26400 0.27086 0.34577 Alpha virt. eigenvalues -- 0.37737 0.37951 0.39626 0.40745 0.42544 Alpha virt. eigenvalues -- 0.43331 0.43375 0.45096 0.45903 0.45910 Alpha virt. eigenvalues -- 0.49094 0.50017 0.60337 0.61924 0.62911 Alpha virt. eigenvalues -- 0.96898 1.04899 1.05119 1.06006 1.13686 Alpha virt. eigenvalues -- 1.45428 1.50794 1.53957 1.56000 1.88766 Alpha virt. eigenvalues -- 1.98694 2.20621 2.21986 2.22924 2.25653 Alpha virt. eigenvalues -- 2.28088 2.29619 2.32373 2.33350 2.38127 Alpha virt. eigenvalues -- 2.39451 2.41452 2.43962 2.46145 2.50398 Alpha virt. eigenvalues -- 2.65832 2.75707 4.88665 4.89495 4.99076 Alpha virt. eigenvalues -- 6.68071 6.70740 6.74247 6.87741 7.08677 Alpha virt. eigenvalues -- 9.58945 9.67427 25.73948 25.78199 25.79743 Alpha virt. eigenvalues -- 25.80773 26.36076 26.58429 49.75495 215.55662 Alpha virt. eigenvalues -- 215.62880 Condensed to atoms (all electrons): 1 2 3 1 O 8.126951 -0.019097 -0.019097 2 Cl -0.019097 17.008436 -0.033717 3 Cl -0.019097 -0.033717 17.008436 Mulliken charges: 1 1 O -0.088756 2 Cl 0.044378 3 Cl 0.044378 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.088756 2 Cl 0.044378 3 Cl 0.044378 Electronic spatial extent (au): = 328.3735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6695 Tot= 0.6695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2887 YY= -27.2418 ZZ= -30.3792 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6521 YY= 2.3948 ZZ= -0.7427 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1624 XYY= 0.0000 XXY= -0.0000 XXZ= 0.7431 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.7660 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5434 YYYY= -298.6805 ZZZZ= -57.9373 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -62.8383 XXZZ= -15.8467 YYZZ= -59.6145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.381323684458D+02 E-N=-2.641519727966D+03 KE= 9.932113162148D+02 Symmetry A1 KE= 4.800217139514D+02 Symmetry A2 KE= 4.611981959001D+01 Symmetry B1 KE= 5.093581104270D+01 Symmetry B2 KE= 4.161339716307D+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 8 0.001783052 0.000000000 0.001260808 2 17 -0.004947186 -0.000000000 0.005105165 3 17 0.003164134 -0.000000000 -0.006365973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006365973 RMS 0.003429344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016079981 RMS 0.010176627 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 0.33587 R2 0.00000 0.33587 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.33587 0.33587 RFO step: Lambda=-1.18403851D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06866614 RMS(Int)= 0.00132169 Iteration 2 RMS(Cart)= 0.00101171 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25033 0.00511 0.00000 0.01515 0.01515 3.26548 R2 3.25033 0.00511 0.00000 0.01515 0.01515 3.26548 A1 1.91063 0.01608 0.00000 0.06402 0.06402 1.97465 Item Value Threshold Converged? Maximum Force 0.016080 0.000450 NO RMS Force 0.010177 0.000300 NO Maximum Displacement 0.073171 0.001800 NO RMS Displacement 0.068768 0.001200 NO Predicted change in Energy=-5.947170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.022338 -0.000000 0.015795 2 17 0 -0.032964 -0.000000 1.742925 3 17 0 1.632258 0.000000 -0.612054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.728015 0.000000 3 Cl 1.728015 2.884248 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),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 8 0 -0.000000 -0.000000 0.770671 2 17 0 0.000000 1.442124 -0.181334 3 17 0 -0.000000 -1.442124 -0.181334 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8354195 3.4745658 3.2138746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.3189315650 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= 97 RedAO= T EigKep= 4.90D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/344171/Gau-968288.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) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=26137363. 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) = -995.570237389 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0024 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 8 -0.000917825 0.000000000 -0.000649000 2 17 0.001036731 -0.000000000 -0.000492659 3 17 -0.000118906 -0.000000000 0.001141659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141659 RMS 0.000658167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332201 RMS 0.001971129 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= -4.58D-04 DEPred=-5.95D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 5.0454D-01 2.0252D-01 Trust test= 7.70D-01 RLast= 6.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.33635 R2 0.00048 0.33635 A1 0.00826 0.00826 0.29933 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.29598 0.33587 0.34017 RFO step: Lambda=-1.08872883D-06 EMin= 2.95980232D-01 Quartic linear search produced a step of -0.17390. Iteration 1 RMS(Cart)= 0.01206738 RMS(Int)= 0.00004675 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26548 -0.00053 -0.00263 0.00120 -0.00143 3.26404 R2 3.26548 -0.00053 -0.00263 0.00120 -0.00143 3.26404 A1 1.97465 -0.00333 -0.01113 -0.00070 -0.01183 1.96282 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.001971 0.000300 NO Maximum Displacement 0.012642 0.001800 NO RMS Displacement 0.012085 0.001200 NO Predicted change in Energy=-1.900943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017933 0.000000 0.012681 2 17 0 -0.027132 -0.000000 1.739349 3 17 0 1.630830 0.000000 -0.605364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.727257 0.000000 3 Cl 1.727257 2.871675 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),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 8 0 0.000000 -0.000000 0.777221 2 17 0 -0.000000 1.435838 -0.182876 3 17 0 -0.000000 -1.435838 -0.182876 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1164664 3.5050573 3.2357672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.5876565786 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= 97 RedAO= T EigKep= 4.85D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/344171/Gau-968288.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) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -995.570258073 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0024 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 8 -0.000138808 0.000000000 -0.000098152 2 17 0.000013093 -0.000000000 0.000128712 3 17 0.000125715 -0.000000000 -0.000030560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138808 RMS 0.000083252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128327 RMS 0.000109266 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-05 DEPred=-1.90D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.0454D-01 3.6005D-02 Trust test= 1.09D+00 RLast= 1.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.33854 R2 0.00267 0.33854 A1 0.01394 0.01394 0.27378 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26844 0.33587 0.34654 RFO step: Lambda=-1.09836462D-07 EMin= 2.68440011D-01 Quartic linear search produced a step of 0.00648. Iteration 1 RMS(Cart)= 0.00026600 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26404 0.00013 -0.00001 0.00040 0.00039 3.26443 R2 3.26404 0.00013 -0.00001 0.00040 0.00039 3.26443 A1 1.96282 -0.00005 -0.00008 -0.00016 -0.00023 1.96259 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-5.581353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7273 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7273 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.4613 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017933 0.000000 0.012681 2 17 0 -0.027132 -0.000000 1.739349 3 17 0 1.630830 0.000000 -0.605364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.727257 0.000000 3 Cl 1.727257 2.871675 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.777221 2 17 0 0.000000 1.435838 -0.182876 3 17 0 -0.000000 -1.435838 -0.182876 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1164664 3.5050573 3.2357672 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62057-101.62057 -19.26777 -9.53076 -9.53074 Alpha occ. eigenvalues -- -7.29996 -7.29996 -7.28388 -7.28388 -7.28307 Alpha occ. eigenvalues -- -7.28307 -1.10773 -0.87484 -0.77938 -0.53593 Alpha occ. eigenvalues -- -0.48926 -0.46642 -0.35865 -0.35460 -0.34492 Alpha occ. eigenvalues -- -0.30067 Alpha virt. eigenvalues -- -0.15064 -0.08189 0.01573 0.04437 0.05864 Alpha virt. eigenvalues -- 0.05939 0.08990 0.09041 0.09317 0.13156 Alpha virt. eigenvalues -- 0.17807 0.19292 0.26553 0.27142 0.34748 Alpha virt. eigenvalues -- 0.37828 0.38530 0.39580 0.40842 0.42518 Alpha virt. eigenvalues -- 0.43300 0.43330 0.45228 0.45555 0.45854 Alpha virt. eigenvalues -- 0.49265 0.49357 0.60638 0.61374 0.61939 Alpha virt. eigenvalues -- 0.97666 1.04455 1.05112 1.06042 1.14268 Alpha virt. eigenvalues -- 1.45318 1.50138 1.54050 1.55176 1.88499 Alpha virt. eigenvalues -- 1.97718 2.20441 2.21525 2.22979 2.24912 Alpha virt. eigenvalues -- 2.29191 2.29961 2.31936 2.32927 2.38992 Alpha virt. eigenvalues -- 2.39038 2.41706 2.43784 2.45251 2.49456 Alpha virt. eigenvalues -- 2.64543 2.77359 4.88848 4.89495 4.99500 Alpha virt. eigenvalues -- 6.67606 6.71069 6.73375 6.88661 7.07756 Alpha virt. eigenvalues -- 9.58873 9.66669 25.73505 25.77851 25.78166 Alpha virt. eigenvalues -- 25.80908 26.33642 26.62609 49.75268 215.55698 Alpha virt. eigenvalues -- 215.61975 Condensed to atoms (all electrons): 1 2 3 1 O 8.130302 -0.022681 -0.022681 2 Cl -0.022681 17.007814 -0.027603 3 Cl -0.022681 -0.027603 17.007814 Mulliken charges: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 Electronic spatial extent (au): = 337.6402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6567 Tot= 0.6567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3026 YY= -26.9841 ZZ= -30.4948 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7087 YY= 2.6097 ZZ= -0.9009 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2444 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7084 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6497 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5581 YYYY= -308.0064 ZZZZ= -56.6013 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -65.1157 XXZZ= -15.5907 YYZZ= -62.0693 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.365876565786D+02 E-N=-2.638413098048D+03 KE= 9.931775741489D+02 Symmetry A1 KE= 4.800598286055D+02 Symmetry A2 KE= 4.610550869010D+01 Symmetry B1 KE= 5.095043925789D+01 Symmetry B2 KE= 4.160617975954D+02 B after Tr= 0.007262 -0.000000 0.005135 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O Cl,1,B1 Cl,1,B2,2,A1 Variables: B1=1.72725669 B2=1.72725669 A1=112.46134749 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl2O1\ESSELMAN\16-Feb-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\OCl2\\0,1\O,0.017933362,0.,0.0 126808019\Cl,-0.0271321783,0.,1.7393494917\Cl,1.6308303678,0.,-0.60536 3627\\Version=ES64L-G16RevC.01\State=1-A1\HF=-995.5702581\RMSD=1.441e- 09\RMSF=8.325e-05\Dipole=0.2109696,0.,0.149178\Quadrupole=0.2001914,-1 .2704084,1.0702169,0.,-1.2304019,0.\PG=C02V [C2(O1),SGV(Cl2)]\\@ The archive entry for this job was punched. THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 16 07:53:05 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/344171/Gau-968288.chk" ---- OCl2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.017933362,0.,0.0126808019 Cl,0,-0.0271321783,0.,1.7393494917 Cl,0,1.6308303678,0.,-0.605363627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7273 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4613 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 8 0 0.017933 0.000000 0.012681 2 17 0 -0.027132 -0.000000 1.739349 3 17 0 1.630830 0.000000 -0.605364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.727257 0.000000 3 Cl 1.727257 2.871675 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),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 8 0 -0.000000 -0.000000 0.777221 2 17 0 -0.000000 1.435838 -0.182876 3 17 0 -0.000000 -1.435838 -0.182876 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1164664 3.5050573 3.2357672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 97 basis functions, 160 primitive gaussians, 103 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.5876565786 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= 97 RedAO= T EigKep= 4.85D-03 NBF= 38 12 16 31 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 38 12 16 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/344171/Gau-968288.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) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=26137363. 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) = -995.570258073 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 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 ints in memory in symmetry-blocked form, NReq=26084317. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.77D-14 1.11D-08 XBig12= 5.93D+01 4.21D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.77D-14 1.11D-08 XBig12= 1.42D+01 1.19D+00. 9 vectors produced by pass 2 Test12= 1.77D-14 1.11D-08 XBig12= 9.59D-01 2.90D-01. 9 vectors produced by pass 3 Test12= 1.77D-14 1.11D-08 XBig12= 5.24D-02 6.08D-02. 9 vectors produced by pass 4 Test12= 1.77D-14 1.11D-08 XBig12= 4.63D-04 5.81D-03. 9 vectors produced by pass 5 Test12= 1.77D-14 1.11D-08 XBig12= 2.44D-06 4.86D-04. 6 vectors produced by pass 6 Test12= 1.77D-14 1.11D-08 XBig12= 1.27D-08 5.34D-05. 3 vectors produced by pass 7 Test12= 1.77D-14 1.11D-08 XBig12= 2.63D-11 1.15D-06. 2 vectors produced by pass 8 Test12= 1.77D-14 1.11D-08 XBig12= 9.27D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.03D-15 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 34.26 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) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62057-101.62057 -19.26777 -9.53076 -9.53074 Alpha occ. eigenvalues -- -7.29996 -7.29996 -7.28388 -7.28388 -7.28307 Alpha occ. eigenvalues -- -7.28307 -1.10773 -0.87484 -0.77938 -0.53593 Alpha occ. eigenvalues -- -0.48926 -0.46642 -0.35865 -0.35460 -0.34492 Alpha occ. eigenvalues -- -0.30067 Alpha virt. eigenvalues -- -0.15064 -0.08189 0.01573 0.04437 0.05864 Alpha virt. eigenvalues -- 0.05939 0.08990 0.09041 0.09317 0.13156 Alpha virt. eigenvalues -- 0.17807 0.19292 0.26553 0.27142 0.34748 Alpha virt. eigenvalues -- 0.37828 0.38530 0.39580 0.40842 0.42518 Alpha virt. eigenvalues -- 0.43300 0.43330 0.45228 0.45555 0.45854 Alpha virt. eigenvalues -- 0.49265 0.49357 0.60638 0.61374 0.61939 Alpha virt. eigenvalues -- 0.97666 1.04455 1.05112 1.06042 1.14268 Alpha virt. eigenvalues -- 1.45318 1.50138 1.54050 1.55176 1.88499 Alpha virt. eigenvalues -- 1.97718 2.20441 2.21525 2.22979 2.24912 Alpha virt. eigenvalues -- 2.29191 2.29961 2.31936 2.32927 2.38992 Alpha virt. eigenvalues -- 2.39038 2.41706 2.43784 2.45251 2.49456 Alpha virt. eigenvalues -- 2.64543 2.77359 4.88848 4.89495 4.99500 Alpha virt. eigenvalues -- 6.67606 6.71069 6.73375 6.88661 7.07756 Alpha virt. eigenvalues -- 9.58873 9.66669 25.73505 25.77851 25.78166 Alpha virt. eigenvalues -- 25.80908 26.33642 26.62609 49.75268 215.55698 Alpha virt. eigenvalues -- 215.61975 Condensed to atoms (all electrons): 1 2 3 1 O 8.130302 -0.022681 -0.022681 2 Cl -0.022681 17.007814 -0.027603 3 Cl -0.022681 -0.027603 17.007814 Mulliken charges: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.084939 2 Cl 0.042470 3 Cl 0.042470 APT charges: 1 1 O 0.045812 2 Cl -0.022906 3 Cl -0.022906 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.045812 2 Cl -0.022906 3 Cl -0.022906 Electronic spatial extent (au): = 337.6402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6567 Tot= 0.6567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3026 YY= -26.9841 ZZ= -30.4948 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7087 YY= 2.6097 ZZ= -0.9010 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.2444 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7084 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6497 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5581 YYYY= -308.0064 ZZZZ= -56.6013 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -65.1157 XXZZ= -15.5907 YYZZ= -62.0693 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.365876565786D+02 E-N=-2.638413097318D+03 KE= 9.931775737484D+02 Symmetry A1 KE= 4.800598284564D+02 Symmetry A2 KE= 4.610550863433D+01 Symmetry B1 KE= 5.095043920082D+01 Symmetry B2 KE= 4.160617974569D+02 Exact polarizability: 23.424 0.000 52.892 0.000 -0.000 26.461 Approx polarizability: 33.349 0.000 83.076 0.000 -0.000 46.084 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 --- -26.7002 -12.3768 -11.3879 -0.0048 -0.0046 -0.0044 Low frequencies --- 286.7530 630.7393 645.3143 Diagonal vibrational polarizability: 0.0000000 1.0794354 0.1406419 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 A1 Frequencies -- 286.7530 630.7392 645.3143 Red. masses -- 29.8630 18.4896 19.4870 Frc consts -- 1.4468 4.3339 4.7812 IR Inten -- 0.0845 15.9574 1.7483 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.52 0.00 0.93 0.00 0.00 -0.00 0.90 2 17 0.00 0.59 0.12 -0.00 -0.21 0.14 -0.00 0.22 -0.21 3 17 -0.00 -0.59 0.12 -0.00 -0.21 -0.14 -0.00 -0.22 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 85.93262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 42.851202 514.896344 557.747546 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) 2.02127 0.16822 0.15529 Rotational constants (GHZ): 42.11647 3.50506 3.23577 Zero-point vibrational energy 9347.7 (Joules/Mol) 2.23414 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 412.57 907.49 928.46 (Kelvin) Zero-point correction= 0.003560 (Hartree/Particle) Thermal correction to Energy= 0.007110 Thermal correction to Enthalpy= 0.008055 Thermal correction to Gibbs Free Energy= -0.022441 Sum of electronic and zero-point Energies= -995.566698 Sum of electronic and thermal Energies= -995.563148 Sum of electronic and thermal Enthalpies= -995.562204 Sum of electronic and thermal Free Energies= -995.592699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.462 9.565 64.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.266 Rotational 0.889 2.981 22.647 Vibrational 2.684 3.603 2.271 Vibration 1 0.684 1.698 1.493 Q Log10(Q) Ln(Q) Total Bot 0.209976D+11 10.322170 23.767675 Total V=0 0.911610D+12 11.959809 27.538478 Vib (Bot) 0.337756D-01 -1.471397 -3.388016 Vib (Bot) 1 0.668067D+00 -0.175180 -0.403367 Vib (V=0) 0.146637D+01 0.166242 0.382787 Vib (V=0) 1 0.133445D+01 0.125304 0.288522 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313106D+08 7.495691 17.259466 Rotational 0.198553D+05 4.297876 9.896225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000138807 0.000000000 -0.000098151 2 17 0.000013090 -0.000000000 0.000128715 3 17 0.000125717 -0.000000000 -0.000030563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138807 RMS 0.000083252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128329 RMS 0.000109267 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 0.17739 R2 0.04643 0.17739 A1 0.02935 0.02935 0.27355 ITU= 0 Eigenvalues --- 0.13095 0.20030 0.29708 Angle between quadratic step and forces= 4.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041078 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26404 0.00013 0.00000 0.00062 0.00062 3.26466 R2 3.26404 0.00013 0.00000 0.00062 0.00062 3.26466 A1 1.96282 -0.00005 0.00000 -0.00033 -0.00033 1.96249 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-8.792350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7273 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7273 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.4613 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.258384D+00 0.656747D+00 0.219067D+01 x 0.210970D+00 0.536231D+00 0.178868D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.149178D+00 0.379173D+00 0.126478D+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 0.342588D+02 0.507662D+01 0.564851D+01 aniso 0.280727D+02 0.415994D+01 0.462856D+01 xx 0.352711D+02 0.522664D+01 0.581542D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.234239D+02 0.347106D+01 0.386207D+01 zx -0.124596D+02 -0.184632D+01 -0.205430D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.440813D+02 0.653218D+01 0.726803D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.04150555 17 -2.71333998 -0.00000000 1.85582551 17 2.71333998 0.00000000 1.85582551 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.258384D+00 0.656747D+00 0.219067D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.258384D+00 0.656747D+00 0.219067D+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 0.342588D+02 0.507662D+01 0.564851D+01 aniso 0.280727D+02 0.415994D+01 0.462856D+01 xx 0.528916D+02 0.783772D+01 0.872064D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.234239D+02 0.347106D+01 0.386207D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.264608D+02 0.392109D+01 0.436280D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl2O1\ESSELMAN\16-Feb-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\OCl2\\0,1\O,0.017933362,0.,0.0126808019\Cl,-0.0271321783,0 .,1.7393494917\Cl,1.6308303678,0.,-0.605363627\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-995.5702581\RMSD=3.766e-10\RMSF=8.325e-05\ZeroPoint= 0.0035603\Thermal=0.0071104\ETot=-995.5631477\HTot=-995.5622035\GTot=- 995.5926992\Dipole=0.2109697,0.,0.1491781\DipoleDeriv=0.0423632,0.,-0. 2759185,0.,-0.1423949,0.,-0.2759185,0.,0.2374671,0.05098,0.,-0.0032908 ,0.,0.0711975,0.,0.2281833,0.,-0.1908951,-0.0933432,0.,0.2792093,0.,0. 0711975,0.,0.0477352,0.,-0.0465719\Polar=35.2710824,0.,23.4238691,-12. 4595637,0.,44.0813244\Quadrupole=0.2001914,-1.2704086,1.0702172,0.,-1. 2304023,0.\PG=C02V [C2(O1),SGV(Cl2)]\NImag=0\\0.17761579,0.,-0.0003512 0,-0.00229610,0.,0.17923938,-0.02589173,0.,-0.01498856,0.02615173,0.,0 .00017560,0.,0.,-0.00017361,-0.02720379,0.,-0.15253585,-0.01291062,0., 0.17684229,-0.15172406,0.,0.01728465,-0.00026000,0.,0.04011442,0.15198 406,0.,0.00017560,0.,0.,-0.00000199,0.,0.,-0.00017361,0.02949989,0.,-0 .02670352,0.02789918,0.,-0.02430643,-0.05739907,0.,0.05100996\\0.00013 881,0.,0.00009815,-0.00001309,0.,-0.00012871,-0.00012572,0.,0.00003056 \\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 16 07:53:10 2026.