Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/377249/Gau-5035.inp" -scrdir="/scratch/webmo-13362/377249/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------- O2 Triplet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 B1 Variables: B1 1.20831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2083 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.208306 --------------------------------------------------------------------- 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 0.604153 2 8 0 0.000000 0.000000 -0.604153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2824066 43.2824066 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 28.0287785956 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= 9.96D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (SGU) (SGG) (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 (SGU) (SGG) (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=959694. 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(UHF) = -149.614664775 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0042 = 0.0000 = 0.0000 = 1.0000 = 2.0347 S= 1.0115 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0347, after 2.0006 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 7 NOB= 5 NVA= 21 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1008510963D-01 E2= -0.4256939928D-01 alpha-beta T2 = 0.6398339624D-01 E2= -0.2302061198D+00 beta-beta T2 = 0.2535532641D-01 E2= -0.6052046076D-01 (S**2,0)= 0.20347D+01 (S**2,1)= 0.20046D+01 E(PUHF)= -0.14962481022D+03 E(PMP2)= -0.14995375222D+03 ANorm= 0.1048534135D+01 E2 = -0.3332959798D+00 EUMP2 = -0.14994796075432D+03 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=942663. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.83D-03 Max=4.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.98D-04 Max=6.16D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.25D-04 Max=1.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.65D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.63D-06 Max=4.39D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.22D-08 Max=5.27D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.17D-09 Max=6.53D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.48D-10 Max=4.73D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-11 Max=4.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.76602 -20.76536 -1.71609 -1.20039 -0.83863 Alpha occ. eigenvalues -- -0.83863 -0.76129 -0.55218 -0.55218 Alpha virt. eigenvalues -- 0.42877 0.86587 0.95658 1.01978 1.01978 Alpha virt. eigenvalues -- 1.09892 1.13421 1.13421 1.50431 1.75447 Alpha virt. eigenvalues -- 1.75447 1.77361 1.77361 2.17518 2.17518 Alpha virt. eigenvalues -- 2.75331 2.86861 2.86861 3.15051 3.54360 Alpha virt. eigenvalues -- 3.88055 Beta occ. eigenvalues -- -20.71227 -20.71109 -1.58590 -0.99222 -0.69872 Beta occ. eigenvalues -- -0.57585 -0.57585 Beta virt. eigenvalues -- 0.11399 0.11399 0.50474 0.88138 0.98454 Beta virt. eigenvalues -- 1.11247 1.13231 1.13231 1.25863 1.25863 Beta virt. eigenvalues -- 1.53719 1.81903 1.81903 1.84885 1.84885 Beta virt. eigenvalues -- 2.29054 2.29054 2.80696 2.92732 2.92732 Beta virt. eigenvalues -- 3.18187 3.59753 3.92700 Condensed to atoms (all electrons): 1 2 1 O 7.824390 0.175610 2 O 0.175610 7.824390 Atomic-Atomic Spin Densities. 1 2 1 O 1.387002 -0.387002 2 O -0.387002 1.387002 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): = 43.2801 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= -9.9168 YY= -9.9168 ZZ= -10.3289 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= 0.1374 ZZ= -0.2747 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= -6.5499 YYYY= -6.5499 ZZZZ= -27.8402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1833 XXZZ= -5.9292 YYZZ= -5.9292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.802877859562D+01 E-N=-4.104400805251D+02 KE= 1.489958603023D+02 Symmetry AG KE= 6.925845537034D+01 Symmetry B1G KE= 1.826077037288D-34 Symmetry B2G KE= 3.065562406688D+00 Symmetry B3G KE= 3.065562406688D+00 Symmetry AU KE= 4.349281650349D-34 Symmetry B1U KE= 6.482657261786D+01 Symmetry B2U KE= 4.389853750358D+00 Symmetry B3U KE= 4.389853750358D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.15460 -46.86028 -16.72091 -15.63091 2 O(17) 0.15460 -46.86028 -16.72091 -15.63091 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.089050 1.089050 -2.178099 2 Atom 1.089050 1.089050 -2.178099 -------------------------------------------------------- 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 -2.1781 157.606 56.238 52.572 0.0000 0.0000 1.0000 1 O(17) Bbb 1.0890 -78.803 -28.119 -26.286 1.0000 0.0000 0.0000 Bcc 1.0890 -78.803 -28.119 -26.286 0.0000 1.0000 0.0000 Baa -2.1781 157.606 56.238 52.572 0.0000 0.0000 1.0000 2 O(17) Bbb 1.0890 -78.803 -28.119 -26.286 0.8507 -0.5257 0.0000 Bcc 1.0890 -78.803 -28.119 -26.286 0.5257 0.8507 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 10002127 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 -0.051471569 2 8 0.000000000 0.000000000 0.051471569 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471569 RMS 0.029717124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051471569 RMS 0.051471569 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 1.00758 ITU= 0 Eigenvalues --- 1.00758 RFO step: Lambda=-2.62256814D-03 EMin= 1.00757900D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03602835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28337 0.05147 0.00000 0.05095 0.05095 2.33432 Item Value Threshold Converged? Maximum Force 0.051472 0.000450 NO RMS Force 0.051472 0.000300 NO Maximum Displacement 0.025476 0.001800 NO RMS Displacement 0.036028 0.001200 NO Predicted change in Energy=-1.314688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.013481 2 8 0 0.000000 0.000000 1.221787 --------------------------------------------------------------------- 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 0.617634 2 8 0 0.000000 0.000000 -0.617634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.4135554 41.4135554 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 27.4169872900 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= 1.09D-02 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-13362/377249/Gau-5036.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) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0351 S= 1.0116 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=959694. 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(UHF) = -149.609442876 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 1.0000 = 2.0362 S= 1.0120 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0362, after 2.0007 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 7 NOB= 5 NVA= 21 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1026421027D-01 E2= -0.4282655796D-01 alpha-beta T2 = 0.6685195656D-01 E2= -0.2343248645D+00 beta-beta T2 = 0.2751891813D-01 E2= -0.6299148357D-01 (S**2,0)= 0.20362D+01 (S**2,1)= 0.20050D+01 E(PUHF)= -0.14961982645D+03 E(PMP2)= -0.14995555052D+03 ANorm= 0.1051016215D+01 E2 = -0.3401429060D+00 EUMP2 = -0.14994958578163D+03 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=942625. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.18D-03 Max=5.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.91D-04 Max=7.00D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.59D-04 Max=1.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.96D-05 Max=4.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.18D-06 Max=4.51D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.35D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.63D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.38D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-11 Max=4.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.013693552 2 8 0.000000000 0.000000000 0.013693552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013693552 RMS 0.007905976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013693552 RMS 0.013693552 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-03 DEPred=-1.31D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 5.0454D-01 1.5286D-01 Trust test= 1.24D+00 RLast= 5.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.74145 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.74145 RFO step: Lambda= 0.00000000D+00 EMin= 7.41446444D-01 Quartic linear search produced a step of 0.42688. Iteration 1 RMS(Cart)= 0.01537994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33432 0.01369 0.02175 0.00000 0.02175 2.35607 Item Value Threshold Converged? Maximum Force 0.013694 0.000450 NO RMS Force 0.013694 0.000300 NO Maximum Displacement 0.010875 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-1.224583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.019236 2 8 0 0.000000 0.000000 1.227542 --------------------------------------------------------------------- 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 0.623389 2 8 0 0.000000 0.000000 -0.623389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.6524503 40.6524503 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 27.1638820562 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= 1.13D-02 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-13362/377249/Gau-5036.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) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0363 S= 1.0121 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=959666. 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(UHF) = -149.606598761 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 1.0000 = 2.0368 S= 1.0122 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0368, after 2.0007 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 7 NOB= 5 NVA= 21 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=2 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=3 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1034069914D-01 E2= -0.4293383449D-01 alpha-beta T2 = 0.6813895646D-01 E2= -0.2361178494D+00 beta-beta T2 = 0.2849979866D-01 E2= -0.6408139076D-01 (S**2,0)= 0.20368D+01 (S**2,1)= 0.20052D+01 E(PUHF)= -0.14961707845D+03 E(PMP2)= -0.14995576702D+03 ANorm= 0.1052130911D+01 E2 = -0.3431330747D+00 EUMP2 = -0.14994973183519D+03 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=942625. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.34D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.33D-04 Max=7.35D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.09D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.45D-06 Max=4.54D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-07 Max=4.40D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.79D-08 Max=5.34D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.65D-10 Max=4.62D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=7.12D-11 Max=5.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000041158 2 8 0.000000000 0.000000000 -0.000041158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041158 RMS 0.000023763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041158 RMS 0.000041158 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= -1.46D-04 DEPred=-1.22D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5252D-02 Trust test= 1.19D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.63147 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.63147 RFO step: Lambda= 0.00000000D+00 EMin= 6.31466004D-01 Quartic linear search produced a step of -0.00315. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35607 -0.00004 -0.00007 0.00000 -0.00007 2.35600 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.337895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2468 -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 -0.019236 2 8 0 0.000000 0.000000 1.227542 --------------------------------------------------------------------- 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 0.623389 2 8 0 0.000000 0.000000 -0.623389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.6524503 40.6524503 ********************************************************************** 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) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.77278 -20.77221 -1.68499 -1.21401 -0.82585 Alpha occ. eigenvalues -- -0.82585 -0.74862 -0.56673 -0.56673 Alpha virt. eigenvalues -- 0.38067 0.86554 0.95134 1.02092 1.02092 Alpha virt. eigenvalues -- 1.11573 1.13364 1.13364 1.48844 1.73578 Alpha virt. eigenvalues -- 1.73578 1.78829 1.78829 2.15672 2.15672 Alpha virt. eigenvalues -- 2.67387 2.82643 2.82643 3.15486 3.52988 Alpha virt. eigenvalues -- 3.86473 Beta occ. eigenvalues -- -20.71882 -20.71778 -1.55038 -1.00471 -0.68946 Beta occ. eigenvalues -- -0.55854 -0.55854 Beta virt. eigenvalues -- 0.09795 0.09795 0.45803 0.88190 0.97706 Beta virt. eigenvalues -- 1.12868 1.13876 1.13876 1.25712 1.25712 Beta virt. eigenvalues -- 1.51961 1.79578 1.79578 1.86510 1.86510 Beta virt. eigenvalues -- 2.27136 2.27136 2.72887 2.88529 2.88529 Beta virt. eigenvalues -- 3.18763 3.58317 3.91127 Condensed to atoms (all electrons): 1 2 1 O 7.810708 0.189292 2 O 0.189292 7.810708 Atomic-Atomic Spin Densities. 1 2 1 O 1.350782 -0.350782 2 O -0.350782 1.350782 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): = 44.6865 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= -9.9846 YY= -9.9846 ZZ= -10.2702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0952 YY= 0.0952 ZZ= -0.1904 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= -6.6289 YYYY= -6.6289 ZZZZ= -29.1291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2096 XXZZ= -6.1728 YYZZ= -6.1728 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.716388205620D+01 E-N=-4.086096361171D+02 KE= 1.488446679172D+02 Symmetry AG KE= 6.913689957810D+01 Symmetry B1G KE= 1.569853398545D-34 Symmetry B2G KE= 3.049373539577D+00 Symmetry B3G KE= 3.049373539577D+00 Symmetry AU KE= 3.662060497814D-34 Symmetry B1U KE= 6.485848798068D+01 Symmetry B2U KE= 4.375266639620D+00 Symmetry B3U KE= 4.375266639620D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.14667 -44.45523 -15.86273 -14.82867 2 O(17) 0.14667 -44.45523 -15.86273 -14.82867 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.078296 1.078296 -2.156592 2 Atom 1.078296 1.078296 -2.156592 -------------------------------------------------------- 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 -2.1566 156.049 55.682 52.053 0.0000 0.0000 1.0000 1 O(17) Bbb 1.0783 -78.025 -27.841 -26.026 0.0000 1.0000 0.0000 Bcc 1.0783 -78.025 -27.841 -26.026 1.0000 0.0000 0.0000 Baa -2.1566 156.049 55.682 52.053 0.0000 0.0000 1.0000 2 O(17) Bbb 1.0783 -78.025 -27.841 -26.026 0.0000 1.0000 0.0000 Bcc 1.0783 -78.025 -27.841 -26.026 1.0000 0.0000 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=1.2467784 1\1\GINC-COMPUTE-0-5\FOpt\UMP2-FC\6-31G(d)\O2(3)\ZDANOVSKAIA\24-Apr-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\O2 Triplet\\0,3\O,0. ,0.,-0.0192361989\O,0.,0.,1.2275421989\\Version=EM64L-G09RevD.01\State =3-SGG\HF=-149.6065988\MP2=-149.9497318\PUHF=-149.6170785\PMP2-0=-149. 955767\S2=2.036827\S2-1=2.005201\S2A=2.000692\RMSD=2.985e-09\RMSF=2.37 6e-05\Dipole=0.,0.,0.\PG=D*H [C*(O1.O1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:39:17 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UMP2(FC)/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=-4,16=1,25=1,30=1,70=2,71=2,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/377249/Gau-5036.chk" ---------- O2 Triplet ---------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. O,0,0.,0.,-0.0192361989 O,0,0.,0.,1.2275421989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.019236 2 8 0 0.000000 0.000000 1.227542 --------------------------------------------------------------------- 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 0.623389 2 8 0 0.000000 0.000000 -0.623389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.6524503 40.6524503 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 27.1638820562 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= 1.13D-02 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-13362/377249/Gau-5036.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) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0368 S= 1.0122 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=959666. 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(UHF) = -149.606598761 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0051 = 0.0000 = 0.0000 = 1.0000 = 2.0368 S= 1.0122 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0368, after 2.0007 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 7 NOB= 5 NVA= 21 NVB= 23 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 43302 words. Estimated scratch disk usage= 900580 words. Actual scratch disk usage= 900580 words. JobTyp=2 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 900580 words. JobTyp=3 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1034069915D-01 E2= -0.4293383453D-01 alpha-beta T2 = 0.6813895660D-01 E2= -0.2361178496D+00 beta-beta T2 = 0.2849979874D-01 E2= -0.6408139084D-01 (S**2,0)= 0.20368D+01 (S**2,1)= 0.20052D+01 E(PUHF)= -0.14961707845D+03 E(PMP2)= -0.14995576702D+03 ANorm= 0.1052130911D+01 E2 = -0.3431330750D+00 EUMP2 = -0.14994973183552D+03 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=942549. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 9. 6 vectors produced by pass 0 Test12= 3.89D-15 1.11D-08 XBig12= 8.88D+00 1.80D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.89D-15 1.11D-08 XBig12= 1.73D+00 4.93D-01. 6 vectors produced by pass 2 Test12= 3.89D-15 1.11D-08 XBig12= 4.02D-01 3.12D-01. 6 vectors produced by pass 3 Test12= 3.89D-15 1.11D-08 XBig12= 1.26D-02 4.42D-02. 6 vectors produced by pass 4 Test12= 3.89D-15 1.11D-08 XBig12= 3.77D-04 8.45D-03. 6 vectors produced by pass 5 Test12= 3.89D-15 1.11D-08 XBig12= 1.44D-05 2.35D-03. 6 vectors produced by pass 6 Test12= 3.89D-15 1.11D-08 XBig12= 4.40D-07 2.75D-04. 6 vectors produced by pass 7 Test12= 3.89D-15 1.11D-08 XBig12= 5.25D-09 2.48D-05. 5 vectors produced by pass 8 Test12= 3.89D-15 1.11D-08 XBig12= 7.72D-11 3.62D-06. 1 vectors produced by pass 9 Test12= 3.89D-15 1.11D-08 XBig12= 5.87D-13 3.39D-07. 1 vectors produced by pass 10 Test12= 3.89D-15 1.11D-08 XBig12= 1.03D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 55 with 6 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 178108 In DefCFB: NBatch= 1 ICI= 9 ICA= 23 LFMax= 23 Large arrays: LIAPS= 1260000 LIARS= 1304100 words. In DefCFB: NBatch= 1 ICI= 9 ICA= 23 LFMax= 23 Large arrays: LIAPS= 1260000 LIARS= 1304100 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33377703 LASXX= 90441 LTotXX= 90441 LenRXX= 199251 LTotAB= 108810 MaxLAS= 79380 LenRXY= 0 NonZer= 289692 LenScr= 868352 LnRSAI= 79380 LnScr1= 785920 LExtra= 0 Total= 1932903 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=1 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. ModeAB= 4 MOrb= 7 LenV= 33377703 LASXX= 75579 LTotXX= 75579 LenRXX= 119238 LTotAB= 43659 MaxLAS= 61740 LenRXY= 0 NonZer= 194817 LenScr= 785920 LnRSAI= 61740 LnScr1= 785920 LExtra= 0 Total= 1752818 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1034069915D-01 E2= -0.4293383453D-01 alpha-beta T2 = 0.6813895660D-01 E2= -0.2361178496D+00 beta-beta T2 = 0.2849979874D-01 E2= -0.6408139084D-01 ANorm= 0.1487937804D+01 E2 = -0.3431330750D+00 EUMP2 = -0.14994973183552D+03 (S**2,0)= 0.20368D+01 (S**2,1)= 0.20052D+01 E(PUHF)= -0.14961707845D+03 E(PMP2)= -0.14995576702D+03 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.34D-03 Max=5.26D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.33D-04 Max=7.35D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.09D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.45D-06 Max=4.54D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-07 Max=4.40D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.79D-08 Max=5.34D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.65D-10 Max=4.62D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=7.12D-11 Max=5.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 1036690. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Discarding MO integrals. ********************************************************************** 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) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.77278 -20.77221 -1.68499 -1.21401 -0.82585 Alpha occ. eigenvalues -- -0.82585 -0.74862 -0.56673 -0.56673 Alpha virt. eigenvalues -- 0.38067 0.86554 0.95134 1.02092 1.02092 Alpha virt. eigenvalues -- 1.11573 1.13364 1.13364 1.48844 1.73578 Alpha virt. eigenvalues -- 1.73578 1.78829 1.78829 2.15672 2.15672 Alpha virt. eigenvalues -- 2.67387 2.82643 2.82643 3.15486 3.52988 Alpha virt. eigenvalues -- 3.86473 Beta occ. eigenvalues -- -20.71882 -20.71778 -1.55038 -1.00471 -0.68946 Beta occ. eigenvalues -- -0.55854 -0.55854 Beta virt. eigenvalues -- 0.09795 0.09795 0.45803 0.88190 0.97706 Beta virt. eigenvalues -- 1.12868 1.13876 1.13876 1.25712 1.25712 Beta virt. eigenvalues -- 1.51961 1.79578 1.79578 1.86510 1.86510 Beta virt. eigenvalues -- 2.27136 2.27136 2.72887 2.88529 2.88529 Beta virt. eigenvalues -- 3.18763 3.58317 3.91127 Condensed to atoms (all electrons): 1 2 1 O 7.810708 0.189292 2 O 0.189292 7.810708 Atomic-Atomic Spin Densities. 1 2 1 O 1.350782 -0.350782 2 O -0.350782 1.350782 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): = 44.6865 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= -9.9846 YY= -9.9846 ZZ= -10.2702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0952 YY= 0.0952 ZZ= -0.1904 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= -6.6289 YYYY= -6.6289 ZZZZ= -29.1291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2096 XXZZ= -6.1728 YYZZ= -6.1728 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.716388205620D+01 E-N=-4.086096361378D+02 KE= 1.488446679318D+02 Symmetry AG KE= 6.913689958961D+01 Symmetry B1G KE= 1.569853395749D-34 Symmetry B2G KE= 3.049373533254D+00 Symmetry B3G KE= 3.049373533254D+00 Symmetry AU KE= 3.662060495053D-34 Symmetry B1U KE= 6.485848798887D+01 Symmetry B2U KE= 4.375266643385D+00 Symmetry B3U KE= 4.375266643385D+00 Exact polarizability: 4.232 0.000 4.232 0.000 0.000 7.584 Approx polarizability: 3.982 0.000 3.982 0.000 0.000 14.720 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.14667 -44.45524 -15.86273 -14.82867 2 O(17) 0.14667 -44.45524 -15.86273 -14.82867 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.078296 1.078296 -2.156592 2 Atom 1.078296 1.078296 -2.156592 -------------------------------------------------------- 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 -2.1566 156.049 55.682 52.053 0.0000 0.0000 1.0000 1 O(17) Bbb 1.0783 -78.025 -27.841 -26.026 0.9998 -0.0213 0.0000 Bcc 1.0783 -78.025 -27.841 -26.026 0.0213 0.9998 0.0000 Baa -2.1566 156.049 55.682 52.053 0.0000 0.0000 1.0000 2 O(17) Bbb 1.0783 -78.025 -27.841 -26.026 0.9978 -0.0662 0.0000 Bcc 1.0783 -78.025 -27.841 -26.026 0.0662 0.9978 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0014 0.0016 7.5985 7.5985 1409.3323 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 -- 1409.3323 Red. masses -- 15.9949 Frc consts -- 18.7180 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 44.394402 44.394402 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) 1.95101 Rotational constant (GHZ): 40.652450 Zero-point vibrational energy 8429.7 (Joules/Mol) 2.01474 (Kcal/Mol) Vibrational temperatures: 2027.71 (Kelvin) Zero-point correction= 0.003211 (Hartree/Particle) Thermal correction to Energy= 0.005578 Thermal correction to Enthalpy= 0.006522 Thermal correction to Gibbs Free Energy= -0.016818 Sum of electronic and zero-point Energies= -149.946521 Sum of electronic and thermal Energies= -149.944154 Sum of electronic and thermal Enthalpies= -149.943209 Sum of electronic and thermal Free Energies= -149.966550 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.500 5.071 49.125 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.604 Vibrational 2.019 0.103 0.017 Q Log10(Q) Ln(Q) Total Bot 0.544389D+08 7.735910 17.812590 Total V=0 0.163201D+10 9.212724 21.213080 Vib (Bot) 0.333941D-01 -1.476331 -3.399377 Vib (V=0) 0.100111D+01 0.000484 0.001113 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.764092D+02 1.883146 4.336104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000041160 2 8 0.000000000 0.000000000 -0.000041160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041160 RMS 0.000023764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041160 RMS 0.000041160 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 0.60113 ITU= 0 Eigenvalues --- 0.60113 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004842 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 2.35607 -0.00004 0.00000 -0.00007 -0.00007 2.35600 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.409149D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\UMP2-FC\6-31G(d)\O2(3)\ZDANOVSKAIA\24-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UMP2(FC)/6-31G(d ) Freq\\O2 Triplet\\0,3\O,0.,0.,-0.0192361989\O,0.,0.,1.2275421989\\Ve rsion=EM64L-G09RevD.01\State=3-SGG\HF=-149.6065988\MP2=-149.9497318\PU HF=-149.6170785\PMP2-0=-149.955767\S2=2.036827\S2-1=2.005201\S2A=2.000 692\RMSD=3.260e-10\RMSF=2.376e-05\ZeroPoint=0.0032107\Thermal=0.005578 3\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.\Polar=4.2323925,0.,4.2323925,0.,0.,7.5839247\PG=D*H [C*( O1.O1)]\NImag=0\\0.00001747,0.,0.00001747,0.,0.,0.60113250,-0.00001747 ,0.,0.,0.00001747,0.,-0.00001747,0.,0.,0.00001747,0.,0.,-0.60113250,0. ,0.,0.60113250\\0.,0.,-0.00004116,0.,0.,0.00004116\\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:39:22 2019.