Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/506979/Gau-31255.inp" -scrdir="/scratch/webmo-13362/506979/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31256. 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 21-Jul-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- O2 oxygen (triplet) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 B1 Variables: B1 1.21593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 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 1.215934 --------------------------------------------------------------------- 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 0.607967 2 8 0 0.000000 0.000000 -0.607967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7410576 42.7410576 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8529439089 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= 30 RedAO= T EigKep= 7.22D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (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=975300. 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) = -150.320037300 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, 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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.31242 -19.31224 -1.30073 -0.83841 -0.55894 Alpha occ. eigenvalues -- -0.55894 -0.54722 -0.30860 -0.30860 Alpha virt. eigenvalues -- 0.19462 0.66956 0.70856 0.77683 0.77683 Alpha virt. eigenvalues -- 0.85687 0.89568 0.89568 1.27329 1.48572 Alpha virt. eigenvalues -- 1.48572 1.51403 1.51403 1.89232 1.89232 Alpha virt. eigenvalues -- 2.39588 2.53379 2.53379 2.79576 3.15370 Alpha virt. eigenvalues -- 3.48675 Beta occ. eigenvalues -- -19.28310 -19.28280 -1.24276 -0.74974 -0.50761 Beta occ. eigenvalues -- -0.45646 -0.45646 Beta virt. eigenvalues -- -0.11324 -0.11324 0.23886 0.68834 0.72634 Beta virt. eigenvalues -- 0.83256 0.83256 0.86871 0.95362 0.95362 Beta virt. eigenvalues -- 1.30071 1.51898 1.51898 1.56979 1.56979 Beta virt. eigenvalues -- 1.96391 1.96391 2.43203 2.57610 2.57610 Beta virt. eigenvalues -- 2.82122 3.19786 3.53136 Condensed to atoms (all electrons): 1 2 1 O 7.881121 0.118879 2 O 0.118879 7.881121 Atomic-Atomic Spin Densities. 1 2 1 O 1.325036 -0.325036 2 O -0.325036 1.325036 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): = 43.3275 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= -9.8056 YY= -9.8056 ZZ= -10.2597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1514 YY= 0.1514 ZZ= -0.3027 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= -6.4143 YYYY= -6.4143 ZZZZ= -27.7885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1381 XXZZ= -5.9251 YYZZ= -5.9251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.785294390886D+01 E-N=-4.105337381640D+02 KE= 1.490924355783D+02 Symmetry AG KE= 6.921775536755D+01 Symmetry B1G KE= 1.773044466398D-34 Symmetry B2G KE= 3.039786117949D+00 Symmetry B3G KE= 3.039786117949D+00 Symmetry AU KE= 4.011760799542D-34 Symmetry B1U KE= 6.473685412389D+01 Symmetry B2U KE= 4.529126925498D+00 Symmetry B3U KE= 4.529126925498D+00 Symmetry AG SP=-2.679063568212D-15 Symmetry B1G SP= 3.116460147593D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 3.024400337697D-35 Symmetry B1U SP= 3.973092742391D-15 Symmetry B2U SP=-3.087807787239D-15 Symmetry B3U SP=-3.701899897735D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13944 -42.26303 -15.08050 -14.09743 2 O(17) 0.13944 -42.26303 -15.08050 -14.09743 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156557 1.156557 -2.313115 2 Atom 1.156557 1.156557 -2.313115 -------------------------------------------------------- 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 -2.3131 167.375 59.724 55.830 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.688 -29.862 -27.915 1.0000 0.0000 0.0000 Bcc 1.1566 -83.688 -29.862 -27.915 0.0000 1.0000 0.0000 Baa -2.3131 167.375 59.724 55.830 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.688 -29.862 -27.915 0.9986 -0.0524 -0.0000 Bcc 1.1566 -83.688 -29.862 -27.915 0.0524 0.9986 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 0.002188338 2 8 -0.000000000 -0.000000000 -0.002188338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188338 RMS 0.001263437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188338 RMS 0.002188338 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 0.97208 ITU= 0 Eigenvalues --- 0.97208 RFO step: Lambda=-4.92635731D-06 EMin= 9.72076852D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00159183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.89D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29778 -0.00219 0.00000 -0.00225 -0.00225 2.29553 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-2.463191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000596 2 8 0 0.000000 0.000000 1.215338 --------------------------------------------------------------------- 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 0.607371 2 8 0 0.000000 0.000000 -0.607371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8249295 42.8249295 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8802588006 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= 30 RedAO= T EigKep= 7.19D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/506979/Gau-31256.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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=975300. 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) = -150.320040131 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, 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 0.000323891 2 8 -0.000000000 -0.000000000 -0.000323891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323891 RMS 0.000186999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000323891 RMS 0.000323891 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.46D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-03 DXNew= 5.0454D-01 6.7536D-03 Trust test= 1.15D+00 RLast= 2.25D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.82821 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.82821 RFO step: Lambda= 0.00000000D+00 EMin= 8.28205941D-01 Quartic linear search produced a step of 0.17286. Iteration 1 RMS(Cart)= 0.00027516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29553 -0.00032 -0.00039 -0.00000 -0.00039 2.29514 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000324 0.000300 NO Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-6.333150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000699 2 8 0 0.000000 0.000000 1.215235 --------------------------------------------------------------------- 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 0.607268 2 8 0 0.000000 0.000000 -0.607268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8394524 42.8394524 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8849858321 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= 30 RedAO= T EigKep= 7.18D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/506979/Gau-31256.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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=975300. 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) = -150.320040194 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, 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 -0.000000005 2 8 -0.000000000 -0.000000000 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000005 RMS 0.000000003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000005 RMS 0.000000005 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 DE= -6.30D-08 DEPred=-6.33D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.89D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.82821 ITU= 0 1 Eigenvalues --- 0.82821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.55111512D-17. DidBck=F Rises=F RFO-DIIS coefs: 0.99998 0.00002 Iteration 1 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 2.29514 0.00000 0.00000 0.00000 0.00000 2.29514 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=-1.762289D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2145 -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 0.000699 2 8 0 0.000000 0.000000 1.215235 --------------------------------------------------------------------- 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 0.607268 2 8 0 0.000000 0.000000 -0.607268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8394524 42.8394524 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.31226 -19.31209 -1.30183 -0.83798 -0.55940 Alpha occ. eigenvalues -- -0.55940 -0.54742 -0.30815 -0.30815 Alpha virt. eigenvalues -- 0.19643 0.66954 0.70864 0.77676 0.77676 Alpha virt. eigenvalues -- 0.85638 0.89570 0.89570 1.27389 1.48638 Alpha virt. eigenvalues -- 1.48638 1.51348 1.51348 1.89295 1.89295 Alpha virt. eigenvalues -- 2.39870 2.53525 2.53525 2.79542 3.15411 Alpha virt. eigenvalues -- 3.48731 Beta occ. eigenvalues -- -19.28294 -19.28265 -1.24391 -0.74931 -0.50776 Beta occ. eigenvalues -- -0.45695 -0.45695 Beta virt. eigenvalues -- -0.11276 -0.11276 0.24067 0.68830 0.72645 Beta virt. eigenvalues -- 0.83244 0.83244 0.86822 0.95366 0.95366 Beta virt. eigenvalues -- 1.30136 1.51968 1.51968 1.56921 1.56921 Beta virt. eigenvalues -- 1.96456 1.96456 2.43484 2.57757 2.57757 Beta virt. eigenvalues -- 2.82086 3.19826 3.53193 Condensed to atoms (all electrons): 1 2 1 O 7.881514 0.118486 2 O 0.118486 7.881514 Atomic-Atomic Spin Densities. 1 2 1 O 1.326307 -0.326307 2 O -0.326307 1.326307 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): = 43.2776 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= -9.8034 YY= -9.8034 ZZ= -10.2622 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1529 YY= 0.1529 ZZ= -0.3058 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= -6.4118 YYYY= -6.4118 ZZZZ= -27.7441 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1373 XXZZ= -5.9167 YYZZ= -5.9167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.788498583206D+01 E-N=-4.105999080451D+02 KE= 1.490973157163D+02 Symmetry AG KE= 6.922187240923D+01 Symmetry B1G KE= 1.782712304354D-34 Symmetry B2G KE= 3.040431665038D+00 Symmetry B3G KE= 3.040431665038D+00 Symmetry AU KE= 4.037834996135D-34 Symmetry B1U KE= 6.473543200974D+01 Symmetry B2U KE= 4.529573983639D+00 Symmetry B3U KE= 4.529573983639D+00 Symmetry AG SP=-4.775476888930D-15 Symmetry B1G SP= 3.136791990277D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 3.051158283903D-35 Symmetry B1U SP=-1.586201330873D-15 Symmetry B2U SP= 8.638922910364D-16 Symmetry B3U SP= 3.538835890993D-16 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13948 -42.27761 -15.08570 -14.10229 2 O(17) 0.13948 -42.27761 -15.08570 -14.10229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156583 1.156583 -2.313166 2 Atom 1.156583 1.156583 -2.313166 -------------------------------------------------------- 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 -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 1.0000 -0.0097 -0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 0.0097 1.0000 0.0000 Baa -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 1.0000 -0.0097 -0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 0.0097 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=1.2145368 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\UB3LYP\6-31G(d)\O2(3)\BESSELMAN\21-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2 oxygen (triplet)\\ 0,3\O,0.,0.,0.0006985993\O,0.,0.,1.2152354007\\Version=ES64L-G16RevC.0 1\State=3-SGG\HF=-150.3200402\S2=2.006604\S2-1=0.\S2A=2.000023\RMSD=7. 670e-09\RMSF=3.119e-09\Dipole=0.,0.,0.\Quadrupole=0.1136872,0.1136872, -0.2273743,0.,0.,0.\PG=D*H [C*(O1.O1)]\\@ The archive entry for this job was punched. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 16:26:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/506979/Gau-31256.chk" ------------------- O2 oxygen (triplet) ------------------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0.0006985993 O,0,0.,0.,1.2152354007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2145 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 0.000699 2 8 0 0.000000 0.000000 1.215235 --------------------------------------------------------------------- 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 0.607268 2 8 0 0.000000 0.000000 -0.607268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8394524 42.8394524 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8849858321 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= 30 RedAO= T EigKep= 7.18D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/506979/Gau-31256.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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=975300. 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) = -150.320040194 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 7 NVA= 21 NVB= 23 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=973925. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.83D-15 1.67D-08 XBig12= 2.75D+01 3.34D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.83D-15 1.67D-08 XBig12= 1.51D+01 1.44D+00. 6 vectors produced by pass 2 Test12= 5.83D-15 1.67D-08 XBig12= 8.11D-01 4.69D-01. 6 vectors produced by pass 3 Test12= 5.83D-15 1.67D-08 XBig12= 2.33D-02 5.88D-02. 6 vectors produced by pass 4 Test12= 5.83D-15 1.67D-08 XBig12= 3.17D-04 9.57D-03. 6 vectors produced by pass 5 Test12= 5.83D-15 1.67D-08 XBig12= 8.93D-06 2.07D-03. 6 vectors produced by pass 6 Test12= 5.83D-15 1.67D-08 XBig12= 2.10D-08 6.61D-05. 2 vectors produced by pass 7 Test12= 5.83D-15 1.67D-08 XBig12= 4.02D-11 2.82D-06. 1 vectors produced by pass 8 Test12= 5.83D-15 1.67D-08 XBig12= 1.39D-13 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 45 with 6 vectors. Isotropic polarizability for W= 0.000000 6.96 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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.31226 -19.31209 -1.30183 -0.83798 -0.55940 Alpha occ. eigenvalues -- -0.55940 -0.54742 -0.30815 -0.30815 Alpha virt. eigenvalues -- 0.19643 0.66954 0.70864 0.77676 0.77676 Alpha virt. eigenvalues -- 0.85638 0.89570 0.89570 1.27389 1.48638 Alpha virt. eigenvalues -- 1.48638 1.51348 1.51348 1.89295 1.89295 Alpha virt. eigenvalues -- 2.39870 2.53525 2.53525 2.79542 3.15411 Alpha virt. eigenvalues -- 3.48731 Beta occ. eigenvalues -- -19.28294 -19.28265 -1.24391 -0.74931 -0.50776 Beta occ. eigenvalues -- -0.45695 -0.45695 Beta virt. eigenvalues -- -0.11276 -0.11276 0.24067 0.68830 0.72645 Beta virt. eigenvalues -- 0.83244 0.83244 0.86822 0.95366 0.95366 Beta virt. eigenvalues -- 1.30136 1.51968 1.51968 1.56921 1.56921 Beta virt. eigenvalues -- 1.96456 1.96456 2.43484 2.57757 2.57757 Beta virt. eigenvalues -- 2.82086 3.19826 3.53193 Condensed to atoms (all electrons): 1 2 1 O 7.881514 0.118486 2 O 0.118486 7.881514 Atomic-Atomic Spin Densities. 1 2 1 O 1.326307 -0.326307 2 O -0.326307 1.326307 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): = 43.2776 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= -9.8034 YY= -9.8034 ZZ= -10.2622 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1529 YY= 0.1529 ZZ= -0.3058 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= -6.4118 YYYY= -6.4118 ZZZZ= -27.7441 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1373 XXZZ= -5.9167 YYZZ= -5.9167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.788498583206D+01 E-N=-4.105999081289D+02 KE= 1.490973157807D+02 Symmetry AG KE= 6.922187244931D+01 Symmetry B1G KE= 1.782712327627D-34 Symmetry B2G KE= 3.040431641327D+00 Symmetry B3G KE= 3.040431641327D+00 Symmetry AU KE= 4.037834880102D-34 Symmetry B1U KE= 6.473543203810D+01 Symmetry B2U KE= 4.529574005304D+00 Symmetry B3U KE= 4.529574005304D+00 Symmetry AG SP= 7.602425633468D-16 Symmetry B1G SP= 3.136792089105D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 3.051158378140D-35 Symmetry B1U SP= 1.407030145607D-15 Symmetry B2U SP=-1.873501354055D-16 Symmetry B3U SP= 5.481726184087D-16 Exact polarizability: 4.226 -0.000 4.226 -0.000 0.000 12.423 Approx polarizability: 5.308 -0.000 5.308 -0.000 -0.000 24.256 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13948 -42.27758 -15.08569 -14.10228 2 O(17) 0.13948 -42.27758 -15.08569 -14.10228 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156583 1.156583 -2.313166 2 Atom 1.156583 1.156583 -2.313166 -------------------------------------------------------- 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 -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 0.0000 1.0000 0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 1.0000 0.0000 0.0000 Baa -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 0.0000 1.0000 0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 1.0000 0.0000 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 --- -2.4188 -2.4188 -0.0010 -0.0004 0.0014 1658.9592 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 -- 1658.9592 Red. masses -- 15.9949 Frc consts -- 25.9360 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 42.128018 42.128018 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) 2.05597 Rotational constant (GHZ): 42.839452 Zero-point vibrational energy 9922.8 (Joules/Mol) 2.37160 (Kcal/Mol) Vibrational temperatures: 2386.87 (Kelvin) Zero-point correction= 0.003779 (Hartree/Particle) Thermal correction to Energy= 0.006142 Thermal correction to Enthalpy= 0.007087 Thermal correction to Gibbs Free Energy= -0.016199 Sum of electronic and zero-point Energies= -150.316261 Sum of electronic and thermal Energies= -150.313898 Sum of electronic and thermal Enthalpies= -150.312954 Sum of electronic and thermal Free Energies= -150.336240 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.854 5.011 49.010 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.500 Vibrational 2.373 0.043 0.006 Q Log10(Q) Ln(Q) Total Bot 0.282638D+08 7.451230 17.157092 Total V=0 0.154748D+10 9.189626 21.159896 Vib (Bot) 0.182704D-01 -1.738251 -4.002471 Vib (V=0) 0.100033D+01 0.000145 0.000334 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.711167D+07 6.851972 15.777248 Rotational 0.725084D+02 1.860388 4.283702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000000000 0.000000009 2 8 -0.000000000 0.000000000 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000009 RMS 0.000000005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000009 RMS 0.000000009 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 0.83294 ITU= 0 Eigenvalues --- 0.83294 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.44D-25 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29514 -0.00000 0.00000 -0.00000 -0.00000 2.29514 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=-5.250678D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2145 -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 0.695862D+01 0.103116D+01 0.114732D+01 aniso 0.819715D+01 0.121469D+01 0.135153D+01 xx 0.422624D+01 0.626264D+00 0.696813D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.422624D+01 0.626264D+00 0.696813D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.124234D+02 0.184096D+01 0.204834D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\UB3LYP\6-31G(d)\O2(3)\BESSELMAN\21-Jul-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Fre q\\O2 oxygen (triplet)\\0,3\O,0.,0.,0.0006985993\O,0.,0.,1.2152354007\ \Version=ES64L-G16RevC.01\State=3-SGG\HF=-150.3200402\S2=2.006604\S2-1 =0.\S2A=2.000023\RMSD=1.019e-09\RMSF=5.400e-09\ZeroPoint=0.0037794\The rmal=0.0061424\ETot=-150.3138978\HTot=-150.3129536\GTot=-150.3362397\D ipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.\Polar=4.2262381,0.,4.2262381,0.,0.,12.4233874\Quadrupole=0. 1136872,0.1136872,-0.2273744,0.,0.,0.\PG=D*H [C*(O1.O1)]\NImag=0\\-0.0 0000177,0.,-0.00000177,0.,0.,0.83294201,0.00000177,0.,0.,-0.00000177,0 .,0.00000177,0.,0.,-0.00000177,0.,0.,-0.83294201,0.,0.,0.83294201\\0., 0.,0.,0.,0.,0.\\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 16:27:03 2020.