Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390497/Gau-1715534.inp" -scrdir="/scratch/webmo-1704971/390497/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1715535. 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 30-Jun-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; ---------- O2 triplet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 B1 Variables: B1 1.21412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2141 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 8 0 0.000000 0.000000 1.214116 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.607058 2 8 0 0.000000 0.000000 -0.607058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8691531 42.8691531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8946505102 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 7.69D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. 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=15204625. 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) = -150.374609344 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 1.0000 = 2.0093 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0093, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.29529 -19.29511 -1.31470 -0.85237 -0.57390 Alpha occ. eigenvalues -- -0.57390 -0.56392 -0.32357 -0.32357 Alpha virt. eigenvalues -- 0.07896 0.07904 0.12686 0.12686 0.19104 Alpha virt. eigenvalues -- 0.20214 0.20214 0.23285 0.33381 0.89334 Alpha virt. eigenvalues -- 0.91795 0.91795 0.93370 0.99466 0.99466 Alpha virt. eigenvalues -- 1.13976 1.20104 1.20104 1.27537 1.27537 Alpha virt. eigenvalues -- 1.46759 1.59115 1.59115 2.17996 2.20625 Alpha virt. eigenvalues -- 2.20625 2.47455 4.68363 4.68363 4.70302 Alpha virt. eigenvalues -- 4.92775 4.92775 6.16173 6.47859 6.47859 Alpha virt. eigenvalues -- 6.60508 6.60508 6.70678 6.70678 6.74697 Alpha virt. eigenvalues -- 6.74697 6.92504 7.03943 49.65965 49.70292 Beta occ. eigenvalues -- -19.26464 -19.26432 -1.25721 -0.76324 -0.52394 Beta occ. eigenvalues -- -0.47139 -0.47139 Beta virt. eigenvalues -- -0.13072 -0.13072 0.08535 0.08999 0.13565 Beta virt. eigenvalues -- 0.13565 0.19059 0.21447 0.21447 0.27036 Beta virt. eigenvalues -- 0.34050 0.90459 0.94365 0.95984 0.95984 Beta virt. eigenvalues -- 1.04071 1.04071 1.16712 1.24402 1.24402 Beta virt. eigenvalues -- 1.30558 1.30558 1.50447 1.65173 1.65173 Beta virt. eigenvalues -- 2.21402 2.24120 2.24120 2.49419 4.72295 Beta virt. eigenvalues -- 4.75849 4.75849 5.00529 5.00529 6.19274 Beta virt. eigenvalues -- 6.59431 6.59431 6.72055 6.72055 6.76939 Beta virt. eigenvalues -- 6.76939 6.81159 6.81159 6.96621 7.08523 Beta virt. eigenvalues -- 49.68998 49.73329 Condensed to atoms (all electrons): 1 2 1 O 7.726330 0.273670 2 O 0.273670 7.726330 Atomic-Atomic Spin Densities. 1 2 1 O 1.389606 -0.389606 2 O -0.389606 1.389606 Mulliken charges and spin densities: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Electronic spatial extent (au): = 43.9978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1485 YY= -10.1485 ZZ= -10.5604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1373 YY= 0.1373 ZZ= -0.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5272 YYYY= -7.5272 ZZZZ= -29.4461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5091 XXZZ= -6.4675 YYZZ= -6.4675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.789465051023D+01 E-N=-4.114861424056D+02 KE= 1.499716164128D+02 Symmetry AG KE= 6.958782680092D+01 Symmetry B1G KE= 2.862546803044D-34 Symmetry B2G KE= 3.076858486251D+00 Symmetry B3G KE= 3.076858486251D+00 Symmetry AU KE= 6.539291551708D-34 Symmetry B1U KE= 6.507703658449D+01 Symmetry B2U KE= 4.576518027419D+00 Symmetry B3U KE= 4.576518027419D+00 Symmetry AG SP=-8.835807997569D-15 Symmetry B1G SP= 5.204035316102D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 6.458781968643D-35 Symmetry B1U SP= 9.088371371018D-16 Symmetry B2U SP=-2.677571176925D-15 Symmetry B3U SP= 3.052236750760D-16 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.09392 -28.46730 -10.15784 -9.49567 2 O(17) 0.09392 -28.46730 -10.15784 -9.49567 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.262699 1.262699 -2.525399 2 Atom 1.262699 1.262699 -2.525399 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000000 0.000000 2 Atom 0.000000 -0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.5254 182.736 65.205 60.954 0.0000 0.0000 1.0000 1 O(17) Bbb 1.2627 -91.368 -32.602 -30.477 -0.0048 1.0000 -0.0000 Bcc 1.2627 -91.368 -32.602 -30.477 1.0000 0.0048 0.0000 Baa -2.5254 182.736 65.205 60.954 0.0000 0.0000 1.0000 2 O(17) Bbb 1.2627 -91.368 -32.602 -30.477 -0.0048 1.0000 -0.0000 Bcc 1.2627 -91.368 -32.602 -30.477 1.0000 0.0048 0.0000 --------------------------------------------------------------------------------- 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 8 0.000000000 0.000000000 0.008628606 2 8 -0.000000000 -0.000000000 -0.008628606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008628606 RMS 0.004981728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008628606 RMS 0.008628606 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 R1 0.98038 ITU= 0 Eigenvalues --- 0.98038 RFO step: Lambda=-7.59365818D-05 EMin= 9.80384861D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00622294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29435 -0.00863 0.00000 -0.00880 -0.00880 2.28555 Item Value Threshold Converged? Maximum Force 0.008629 0.000450 NO RMS Force 0.008629 0.000300 NO Maximum Displacement 0.004400 0.001800 NO RMS Displacement 0.006223 0.001200 NO Predicted change in Energy=-3.797123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.002329 2 8 0 0.000000 0.000000 1.211787 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.604729 2 8 0 0.000000 0.000000 -0.604729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.1999265 43.1999265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0020596733 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 7.52D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390497/Gau-1715535.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0093 S= 1.0031 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -150.374655078 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0092, 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 8 0.000000000 0.000000000 0.001727807 2 8 -0.000000000 -0.000000000 -0.001727807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727807 RMS 0.000997550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001727807 RMS 0.001727807 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= -4.57D-05 DEPred=-3.80D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-03 DXNew= 5.0454D-01 2.6402D-02 Trust test= 1.20D+00 RLast= 8.80D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.78413 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.78413 RFO step: Lambda= 0.00000000D+00 EMin= 7.84131594D-01 Quartic linear search produced a step of 0.24545. Iteration 1 RMS(Cart)= 0.00152744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.61D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28555 -0.00173 -0.00216 -0.00000 -0.00216 2.28339 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-1.902846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.002900 2 8 0 0.000000 0.000000 1.211216 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.604158 2 8 0 0.000000 0.000000 -0.604158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2817013 43.2817013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0285502119 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 7.48D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390497/Gau-1715535.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -150.374656946 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0092, 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 8 0.000000000 0.000000000 -0.000000137 2 8 -0.000000000 -0.000000000 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000137 RMS 0.000000079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000137 RMS 0.000000137 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 2 3 DE= -1.87D-06 DEPred=-1.90D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-03 DXNew= 5.0454D-01 6.4804D-03 Trust test= 9.82D-01 RLast= 2.16D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.79993 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.79993 RFO step: Lambda= 0.00000000D+00 EMin= 7.99925811D-01 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.24D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28339 0.00000 0.00000 -0.00000 0.00000 2.28339 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.181196D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.002900 2 8 0 0.000000 0.000000 1.211216 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.604158 2 8 0 0.000000 0.000000 -0.604158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2817013 43.2817013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.29462 -19.29444 -1.31924 -0.85057 -0.57579 Alpha occ. eigenvalues -- -0.57579 -0.56477 -0.32169 -0.32169 Alpha virt. eigenvalues -- 0.07913 0.08051 0.12672 0.12672 0.19104 Alpha virt. eigenvalues -- 0.20231 0.20231 0.23960 0.33404 0.89366 Alpha virt. eigenvalues -- 0.91775 0.91775 0.93211 0.99467 0.99467 Alpha virt. eigenvalues -- 1.13904 1.19943 1.19943 1.27839 1.27839 Alpha virt. eigenvalues -- 1.46829 1.59346 1.59346 2.18907 2.21124 Alpha virt. eigenvalues -- 2.21124 2.47445 4.68287 4.68287 4.71115 Alpha virt. eigenvalues -- 4.93073 4.93073 6.16850 6.47912 6.47912 Alpha virt. eigenvalues -- 6.60516 6.60516 6.70574 6.70574 6.74854 Alpha virt. eigenvalues -- 6.74854 6.90632 7.05902 49.65986 49.70915 Beta occ. eigenvalues -- -19.26398 -19.26365 -1.26202 -0.76149 -0.52459 Beta occ. eigenvalues -- -0.47344 -0.47344 Beta virt. eigenvalues -- -0.12880 -0.12880 0.08545 0.09101 0.13545 Beta virt. eigenvalues -- 0.13545 0.19057 0.21470 0.21470 0.27762 Beta virt. eigenvalues -- 0.34082 0.90496 0.94199 0.95944 0.95944 Beta virt. eigenvalues -- 1.04078 1.04078 1.16641 1.24232 1.24232 Beta virt. eigenvalues -- 1.30882 1.30882 1.50522 1.65410 1.65410 Beta virt. eigenvalues -- 2.22305 2.24620 2.24620 2.49410 4.73118 Beta virt. eigenvalues -- 4.75772 4.75772 5.00828 5.00828 6.19976 Beta virt. eigenvalues -- 6.59480 6.59480 6.72062 6.72062 6.76821 Beta virt. eigenvalues -- 6.76821 6.81314 6.81314 6.94750 7.10464 Beta virt. eigenvalues -- 49.69018 49.73952 Condensed to atoms (all electrons): 1 2 1 O 7.727599 0.272401 2 O 0.272401 7.727599 Atomic-Atomic Spin Densities. 1 2 1 O 1.395690 -0.395690 2 O -0.395690 1.395690 Mulliken charges and spin densities: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Electronic spatial extent (au): = 43.7897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1377 YY= -10.1377 ZZ= -10.5721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= 0.1448 ZZ= -0.2896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5109 YYYY= -7.5109 ZZZZ= -29.2634 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5036 XXZZ= -6.4322 YYZZ= -6.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.802855021191D+01 E-N=-4.117622040957D+02 KE= 1.499912444470D+02 Symmetry AG KE= 6.960501581246D+01 Symmetry B1G KE= 2.912903774160D-34 Symmetry B2G KE= 3.078855769861D+00 Symmetry B3G KE= 3.078855769861D+00 Symmetry AU KE= 6.695270341442D-34 Symmetry B1U KE= 6.507076715467D+01 Symmetry B2U KE= 4.578874970091D+00 Symmetry B3U KE= 4.578874970091D+00 Symmetry AG SP=-2.355041639699D-15 Symmetry B1G SP= 5.320330363136D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 6.659111312629D-35 Symmetry B1U SP= 4.048422379013D-16 Symmetry B2U SP= 2.679806026470D-15 Symmetry B3U SP=-2.642040994756D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.09366 -28.38896 -10.12989 -9.46954 2 O(17) 0.09366 -28.38896 -10.12989 -9.46954 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.262316 1.262316 -2.524632 2 Atom 1.262316 1.262316 -2.524632 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000000 0.000000 2 Atom 0.000000 -0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 1 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 1.0000 -0.0080 -0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 0.0080 1.0000 0.0000 Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 2 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 1.0000 -0.0080 -0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 0.0080 1.0000 0.0000 --------------------------------------------------------------------------------- B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O O,1,B1 Variables: B1=1.20831585 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\O2(3)\ESSELMAN\30-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O2 triplet\\0,3\O,0.,0.,0.0029 000745\O,0.,0.,1.2112159255\\Version=ES64L-G16RevC.01\State=3-SGG\HF=- 150.3746569\S2=2.009195\S2-1=0.\S2A=2.000044\RMSD=3.314e-09\RMSF=7.937 e-08\Dipole=0.,0.,0.\Quadrupole=0.1076589,0.1076589,-0.2153178,0.,0.,0 .\PG=D*H [C*(O1.O1)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:44:28 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=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-1704971/390497/Gau-1715535.chk" ---------- O2 triplet ---------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0.0029000745 O,0,0.,0.,1.2112159255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2083 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 0.000000 0.000000 0.002900 2 8 0 0.000000 0.000000 1.211216 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.604158 2 8 0 0.000000 0.000000 -0.604158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2817013 43.2817013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0285502119 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 7.48D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390497/Gau-1715535.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -150.374656946 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0092, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 9 NBE= 7 NFC= 0 NFV= 0 NROrb= 54 NOA= 9 NOB= 7 NVA= 45 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.20336399D+02 **** Warning!!: The largest beta MO coefficient is 0.20351832D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=15150694. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.22D-14 1.67D-08 XBig12= 2.86D+01 3.35D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.22D-14 1.67D-08 XBig12= 2.69D+01 2.02D+00. 6 vectors produced by pass 2 Test12= 1.22D-14 1.67D-08 XBig12= 1.50D+00 4.91D-01. 6 vectors produced by pass 3 Test12= 1.22D-14 1.67D-08 XBig12= 5.87D-02 8.42D-02. 6 vectors produced by pass 4 Test12= 1.22D-14 1.67D-08 XBig12= 8.32D-04 1.31D-02. 6 vectors produced by pass 5 Test12= 1.22D-14 1.67D-08 XBig12= 2.86D-05 3.18D-03. 6 vectors produced by pass 6 Test12= 1.22D-14 1.67D-08 XBig12= 2.09D-07 1.24D-04. 4 vectors produced by pass 7 Test12= 1.22D-14 1.67D-08 XBig12= 1.12D-09 1.01D-05. 1 vectors produced by pass 8 Test12= 1.22D-14 1.67D-08 XBig12= 5.04D-12 7.33D-07. 1 vectors produced by pass 9 Test12= 1.22D-14 1.67D-08 XBig12= 2.24D-14 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 48 with 6 vectors. Isotropic polarizability for W= 0.000000 9.05 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.29462 -19.29444 -1.31924 -0.85057 -0.57579 Alpha occ. eigenvalues -- -0.57579 -0.56477 -0.32169 -0.32169 Alpha virt. eigenvalues -- 0.07913 0.08051 0.12672 0.12672 0.19104 Alpha virt. eigenvalues -- 0.20231 0.20231 0.23960 0.33404 0.89366 Alpha virt. eigenvalues -- 0.91775 0.91775 0.93211 0.99467 0.99467 Alpha virt. eigenvalues -- 1.13904 1.19943 1.19943 1.27839 1.27839 Alpha virt. eigenvalues -- 1.46829 1.59346 1.59346 2.18907 2.21124 Alpha virt. eigenvalues -- 2.21124 2.47445 4.68287 4.68287 4.71115 Alpha virt. eigenvalues -- 4.93073 4.93073 6.16850 6.47912 6.47912 Alpha virt. eigenvalues -- 6.60516 6.60516 6.70574 6.70574 6.74854 Alpha virt. eigenvalues -- 6.74854 6.90632 7.05902 49.65986 49.70915 Beta occ. eigenvalues -- -19.26398 -19.26365 -1.26202 -0.76149 -0.52459 Beta occ. eigenvalues -- -0.47344 -0.47344 Beta virt. eigenvalues -- -0.12880 -0.12880 0.08545 0.09101 0.13545 Beta virt. eigenvalues -- 0.13545 0.19057 0.21470 0.21470 0.27762 Beta virt. eigenvalues -- 0.34082 0.90496 0.94199 0.95944 0.95944 Beta virt. eigenvalues -- 1.04078 1.04078 1.16641 1.24232 1.24232 Beta virt. eigenvalues -- 1.30882 1.30882 1.50522 1.65410 1.65410 Beta virt. eigenvalues -- 2.22305 2.24620 2.24620 2.49410 4.73118 Beta virt. eigenvalues -- 4.75772 4.75772 5.00828 5.00828 6.19976 Beta virt. eigenvalues -- 6.59480 6.59480 6.72062 6.72062 6.76821 Beta virt. eigenvalues -- 6.76821 6.81314 6.81314 6.94750 7.10464 Beta virt. eigenvalues -- 49.69018 49.73952 Condensed to atoms (all electrons): 1 2 1 O 7.727599 0.272401 2 O 0.272401 7.727599 Atomic-Atomic Spin Densities. 1 2 1 O 1.395690 -0.395690 2 O -0.395690 1.395690 Mulliken charges and spin densities: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 APT charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.7897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1377 YY= -10.1377 ZZ= -10.5721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= 0.1448 ZZ= -0.2896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5109 YYYY= -7.5109 ZZZZ= -29.2634 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5036 XXZZ= -6.4322 YYZZ= -6.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.802855021191D+01 E-N=-4.117622038027D+02 KE= 1.499912443346D+02 Symmetry AG KE= 6.960501580722D+01 Symmetry B1G KE= 2.912903780969D-34 Symmetry B2G KE= 3.078855745964D+00 Symmetry B3G KE= 3.078855745964D+00 Symmetry AU KE= 6.695270114016D-34 Symmetry B1U KE= 6.507076712974D+01 Symmetry B2U KE= 4.578874952855D+00 Symmetry B3U KE= 4.578874952855D+00 Symmetry AG SP= 4.328758271997D-16 Symmetry B1G SP= 5.320330497019D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 6.659111477408D-35 Symmetry B1U SP=-2.123974470577D-16 Symmetry B2U SP= 1.501373132676D-15 Symmetry B3U SP=-6.548339378550D-16 Exact polarizability: 6.226 -0.000 6.226 -0.000 0.000 14.690 Approx polarizability: 7.434 -0.000 7.434 -0.000 -0.000 25.276 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.09366 -28.38894 -10.12988 -9.46953 2 O(17) 0.09366 -28.38894 -10.12988 -9.46953 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.262316 1.262316 -2.524632 2 Atom 1.262316 1.262316 -2.524632 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000000 0.000000 2 Atom 0.000000 -0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 1 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 0.0000 1.0000 0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 1.0000 0.0000 0.0000 Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 2 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 0.2898 0.9571 0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 0.9571 -0.2898 0.0000 --------------------------------------------------------------------------------- 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 --- -0.0017 -0.0014 -0.0014 4.2063 4.2063 1628.9296 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1628.9296 Red. masses -- 15.9949 Frc consts -- 25.0056 IR Inten -- 0.0000 Atom AN X Y Z 1 8 -0.00 0.00 0.71 2 8 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 31.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 41.697557 41.697557 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.07719 Rotational constant (GHZ): 43.281701 Zero-point vibrational energy 9743.2 (Joules/Mol) 2.32867 (Kcal/Mol) Vibrational temperatures: 2343.67 (Kelvin) Zero-point correction= 0.003711 (Hartree/Particle) Thermal correction to Energy= 0.006074 Thermal correction to Enthalpy= 0.007018 Thermal correction to Gibbs Free Energy= -0.016258 Sum of electronic and zero-point Energies= -150.370946 Sum of electronic and thermal Energies= -150.368583 Sum of electronic and thermal Enthalpies= -150.367638 Sum of electronic and thermal Free Energies= -150.390915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.812 5.015 48.990 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.479 Vibrational 2.330 0.047 0.007 Q Log10(Q) Ln(Q) Total Bot 0.300788D+08 7.478260 17.219330 Total V=0 0.153175D+10 9.185188 21.149678 Vib (Bot) 0.196444D-01 -1.706761 -3.929962 Vib (V=0) 0.100039D+01 0.000167 0.000386 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.711167D+07 6.851972 15.777248 Rotational 0.717675D+02 1.855928 4.273432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000000000 -0.000000108 2 8 -0.000000000 0.000000000 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000108 RMS 0.000000063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000108 RMS 0.000000108 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 R1 0.80306 ITU= 0 Eigenvalues --- 0.80306 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.13D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28339 0.00000 0.00000 0.00000 0.00000 2.28339 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.312499D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.904756D+01 0.134071D+01 0.149174D+01 aniso 0.846415D+01 0.125426D+01 0.139555D+01 xx 0.622618D+01 0.922624D+00 0.102656D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.622618D+01 0.922624D+00 0.102656D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.146903D+02 0.217688D+01 0.242211D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\O2(3)\ESSELMAN\30-Jun-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G( 2d,p) Freq\\O2 triplet\\0,3\O,0.,0.,0.0029000745\O,0.,0.,1.2112159255\ \Version=ES64L-G16RevC.01\State=3-SGG\HF=-150.3746569\S2=2.009195\S2-1 =0.\S2A=2.000044\RMSD=4.737e-10\RMSF=6.257e-08\ZeroPoint=0.003711\Ther mal=0.0060743\ETot=-150.3685826\HTot=-150.3676385\GTot=-150.3909152\Di pole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.\Polar=6.2261769,0.,6.2261769,0.,0.,14.6903301\Quadrupole=0.1 07659,0.107659,-0.215318,0.,0.,0.\PG=D*H [C*(O1.O1)]\NImag=0\\0.000005 35,0.,0.00000535,0.,0.,0.80306007,-0.00000535,0.,0.,0.00000535,0.,-0.0 0000535,0.,0.,0.00000535,0.,0.,-0.80306007,0.,0.,0.80306007\\0.,0.,0.0 0000011,0.,0.,-0.00000011\\\@ The archive entry for this job was punched. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 35.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:44:31 2026.