Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65365/Gau-12358.inp -scrdir=/home/rzepa/run/65365/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12359. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 4-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2867783.cx1b/rwf ---------------------------------------------------------------------- # opt(calcfc,cartesian) freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=dib utylether) # integral=grid=ultrafine scf=(fermi,maxcycles=512,vshift=4 00) ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=106,74=-58,75=-5/1,2,3; 4//1; 5/5=2,7=512,10=400,22=13,38=5,53=106/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=106,74=-58,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,7=512,10=400,22=13,38=5,53=106/2; 7/7=1/1,2,3,16; 1/14=-1,18=10/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Mn -0.01657 -0.00378 0. C 0.12909 -0.00442 -1.84725 C 0.15148 1.84021 0. C 0.23877 -1.83461 0. C 0.12909 -0.00442 1.84725 C -1.83587 -0.04821 0. O 0.26723 -0.00261 -2.97401 O 0.34009 2.95988 0. O -2.9759 -0.0717 0. O 0.26723 -0.00261 2.97401 O 0.47963 -2.94444 0. C 2.14672 0.09304 0. H 2.51917 0.61996 -0.88143 H 2.51917 0.61996 0.88143 H 2.59389 -0.90312 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 Mn 0 -0.016568 -0.003781 0.000000 2 2 C 0 0.129093 -0.004421 -1.847251 3 3 C 0 0.151481 1.840213 0.000000 4 4 C 0 0.238769 -1.834611 0.000000 5 5 C 0 0.129093 -0.004421 1.847251 6 6 C 0 -1.835870 -0.048214 0.000000 7 7 O 0 0.267228 -0.002607 -2.974005 8 8 O 0 0.340087 2.959880 0.000000 9 9 O 0 -2.975896 -0.071696 0.000000 10 10 O 0 0.267228 -0.002607 2.974005 11 11 O 0 0.479634 -2.944442 0.000000 12 12 C 0 2.146717 0.093037 0.000000 13 13 H 0 2.519171 0.619959 -0.881426 14 14 H 0 2.519171 0.619959 0.881426 15 15 H 0 2.593891 -0.903116 0.000000 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.016568 -0.003781 0.000000 2 6 0 0.129093 -0.004421 -1.847251 3 6 0 0.151481 1.840213 0.000000 4 6 0 0.238769 -1.834611 0.000000 5 6 0 0.129093 -0.004421 1.847251 6 6 0 -1.835870 -0.048214 0.000000 7 8 0 0.267228 -0.002607 -2.974005 8 8 0 0.340087 2.959880 0.000000 9 8 0 -2.975896 -0.071696 0.000000 10 8 0 0.267228 -0.002607 2.974005 11 8 0 0.479634 -2.944442 0.000000 12 6 0 2.146717 0.093037 0.000000 13 1 0 2.519171 0.619959 -0.881426 14 1 0 2.519171 0.619959 0.881426 15 1 0 2.593891 -0.903116 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.852985 0.000000 3 C 1.851636 2.610654 0.000000 4 C 1.848550 2.602683 3.675861 0.000000 5 C 1.852985 3.694502 2.610654 2.602683 0.000000 6 C 1.819844 2.697282 2.741481 2.737762 2.697282 7 O 2.987515 1.135192 3.500585 3.493101 4.823235 8 O 2.985044 3.499133 1.135441 4.795562 3.499133 9 O 2.960107 3.613560 3.665499 3.666325 3.613560 10 O 2.987515 4.823235 3.500585 3.493101 1.135192 11 O 2.982232 3.489834 4.795896 1.135668 3.489834 12 C 2.165450 2.737269 2.652092 2.712212 2.737269 13 H 2.756072 2.652384 2.805689 3.464399 3.680761 14 H 2.756072 3.680761 2.805689 3.464399 2.652384 15 H 2.761032 3.208616 3.673040 2.532644 3.208616 6 7 8 9 10 6 C 0.000000 7 O 3.642775 0.000000 8 O 3.712602 4.198374 0.000000 9 O 1.140268 4.400833 4.492905 0.000000 10 O 3.642775 5.948010 4.198374 4.400833 0.000000 11 O 3.708059 4.188582 5.905971 4.493702 4.188582 12 C 3.985091 3.519422 3.388614 5.125261 3.519422 13 H 4.493300 3.136515 3.316708 5.608124 4.508124 14 H 4.493300 4.508124 3.316708 5.608124 3.136515 15 H 4.511500 3.881878 4.472401 5.631499 3.881878 11 12 13 14 15 11 O 0.000000 12 C 3.464887 0.000000 13 H 4.200188 1.092374 0.000000 14 H 4.200188 1.092374 1.762851 0.000000 15 H 2.938893 1.091918 1.761321 1.761321 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003563 0.016616 0.000000 2 6 0 0.006115 -0.129024 1.847251 3 6 0 -1.838066 -0.175625 0.000000 4 6 0 1.837587 -0.214665 0.000000 5 6 0 0.006115 -0.129024 -1.847251 6 6 0 0.024109 1.836344 0.000000 7 8 0 0.006115 -0.267171 2.974005 8 8 0 -2.955161 -0.378913 0.000000 9 8 0 0.032625 2.976580 0.000000 10 8 0 0.006115 -0.267171 -2.974005 11 8 0 2.950485 -0.440940 0.000000 12 6 0 -0.064848 -2.147753 0.000000 13 1 0 -0.586835 -2.527093 0.881426 14 1 0 -0.586835 -2.527093 -0.881426 15 1 0 0.937089 -2.581812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8053618 0.7993026 0.6941558 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.2260701213 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.2157289866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.481 1.100 0.003563 0.016616 0.000000 2 C 2 1.926 1.100 0.006115 -0.129024 1.847251 3 C 3 1.926 1.100 -1.838066 -0.175625 0.000000 4 C 4 1.926 1.100 1.837587 -0.214665 0.000000 5 C 5 1.926 1.100 0.006115 -0.129024 -1.847251 6 C 6 1.926 1.100 0.024109 1.836344 0.000000 7 O 7 1.750 1.100 0.006115 -0.267171 2.974005 8 O 8 1.750 1.100 -2.955161 -0.378913 0.000000 9 O 9 1.750 1.100 0.032625 2.976580 0.000000 10 O 10 1.750 1.100 0.006115 -0.267171 -2.974005 11 O 11 1.750 1.100 2.950485 -0.440940 0.000000 12 C 12 1.926 1.100 -0.064848 -2.147753 0.000000 13 H 13 1.443 1.100 -0.586835 -2.527093 0.881426 14 H 14 1.443 1.100 -0.586835 -2.527093 -0.881426 15 H 15 1.443 1.100 0.937089 -2.581812 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54143135 A.U. after 22 cycles Convg = 0.7551D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 262 NBasis= 262 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 262 NOA= 52 NOB= 52 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.11540753D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.0473, EpsInf= 1.9578) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 2.80D-10 2.56D-07 XBig12= 1.65D-01 1.88D-01. AX will form 36 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 1 Test12= 2.80D-10 2.56D-07 XBig12= 2.32D-01 1.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 2 Test12= 2.80D-10 2.56D-07 XBig12= 7.32D-03 1.64D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 3 Test12= 2.80D-10 2.56D-07 XBig12= 2.47D-04 3.43D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 2.80D-10 2.56D-07 XBig12= 7.55D-06 6.78D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 2.80D-10 2.56D-07 XBig12= 1.09D-07 8.38D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 6 Test12= 2.80D-10 2.56D-07 XBig12= 1.15D-09 5.91D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 7 Test12= 2.80D-10 2.56D-07 XBig12= 1.39D-11 5.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 240 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -235.68583 -27.46591 -23.53556 -23.53542 -23.53031 Alpha occ. eigenvalues -- -19.34337 -19.34336 -19.34224 -19.34184 -19.32859 Alpha occ. eigenvalues -- -10.42173 -10.42173 -10.42117 -10.42068 -10.41077 Alpha occ. eigenvalues -- -10.26553 -3.27724 -2.13618 -2.13599 -2.12266 Alpha occ. eigenvalues -- -1.26531 -1.26488 -1.26370 -1.26332 -1.24985 Alpha occ. eigenvalues -- -0.77076 -0.70815 -0.67462 -0.67379 -0.66855 Alpha occ. eigenvalues -- -0.66424 -0.60326 -0.58771 -0.57795 -0.57782 Alpha occ. eigenvalues -- -0.57643 -0.57592 -0.57183 -0.56135 -0.55360 Alpha occ. eigenvalues -- -0.55269 -0.55225 -0.54538 -0.53075 -0.51713 Alpha occ. eigenvalues -- -0.51584 -0.45777 -0.45528 -0.35162 -0.34575 Alpha occ. eigenvalues -- -0.33714 -0.33675 Alpha virt. eigenvalues -- 0.03609 0.03636 0.03721 0.05037 0.05195 Alpha virt. eigenvalues -- 0.06344 0.06638 0.08217 0.08569 0.08641 Alpha virt. eigenvalues -- 0.09434 0.10933 0.11512 0.18358 0.20270 Alpha virt. eigenvalues -- 0.20697 0.28195 0.28379 0.32027 0.38080 Alpha virt. eigenvalues -- 0.41517 0.41767 0.42783 0.48341 0.48379 Alpha virt. eigenvalues -- 0.49501 0.49948 0.54182 0.54242 0.55199 Alpha virt. eigenvalues -- 0.56855 0.62423 0.62548 0.64620 0.66401 Alpha virt. eigenvalues -- 0.66796 0.69323 0.69404 0.70051 0.72270 Alpha virt. eigenvalues -- 0.72668 0.73451 0.74082 0.74640 0.74901 Alpha virt. eigenvalues -- 0.75737 0.77861 0.78286 0.78509 0.79814 Alpha virt. eigenvalues -- 0.80039 0.87362 0.89118 0.89374 0.90849 Alpha virt. eigenvalues -- 0.91164 0.94838 0.95701 0.98375 1.02057 Alpha virt. eigenvalues -- 1.03679 1.06716 1.07802 1.09037 1.09666 Alpha virt. eigenvalues -- 1.11178 1.12269 1.24344 1.26869 1.27725 Alpha virt. eigenvalues -- 1.32828 1.33600 1.33695 1.33791 1.35020 Alpha virt. eigenvalues -- 1.35510 1.40725 1.40897 1.42174 1.46002 Alpha virt. eigenvalues -- 1.46161 1.47835 1.48890 1.51136 1.52672 Alpha virt. eigenvalues -- 1.53060 1.55630 1.57067 1.58856 1.59944 Alpha virt. eigenvalues -- 1.60843 1.60868 1.62100 1.63017 1.69250 Alpha virt. eigenvalues -- 1.69324 1.71871 1.73374 1.79497 1.82718 Alpha virt. eigenvalues -- 1.84198 1.92762 1.93758 1.94706 1.95934 Alpha virt. eigenvalues -- 2.15905 2.29272 2.29773 2.39999 2.44952 Alpha virt. eigenvalues -- 2.45365 2.48655 2.53709 2.55657 2.58346 Alpha virt. eigenvalues -- 2.60422 2.62608 2.63113 2.66713 2.67738 Alpha virt. eigenvalues -- 2.70532 2.74224 2.75009 2.75297 2.75839 Alpha virt. eigenvalues -- 2.80422 2.80558 2.85874 2.86428 2.86697 Alpha virt. eigenvalues -- 2.86908 2.87051 2.87448 2.87641 2.88010 Alpha virt. eigenvalues -- 2.88419 2.88454 2.89646 2.92285 2.93129 Alpha virt. eigenvalues -- 2.97531 2.98051 3.00504 3.12173 3.17103 Alpha virt. eigenvalues -- 3.17284 3.26409 3.41177 3.41653 3.42515 Alpha virt. eigenvalues -- 3.43001 3.43526 3.44321 3.44344 3.44662 Alpha virt. eigenvalues -- 3.48016 3.48498 3.48808 3.51101 3.52466 Alpha virt. eigenvalues -- 3.54323 3.55010 3.74011 3.76307 3.76414 Alpha virt. eigenvalues -- 3.76558 3.77489 3.85657 3.86458 3.91794 Alpha virt. eigenvalues -- 4.93308 4.94178 4.94228 4.98514 4.98580 Alpha virt. eigenvalues -- 4.99256 4.99350 5.03269 5.03593 5.05723 Alpha virt. eigenvalues -- 5.56224 5.57102 5.59873 5.59994 5.62816 Alpha virt. eigenvalues -- 5.64217 5.64353 5.65362 6.04061 6.15426 Alpha virt. eigenvalues -- 7.79263 7.84738 7.84933 23.84157 23.92078 Alpha virt. eigenvalues -- 23.92314 24.02944 24.04789 24.07250 24.26348 Alpha virt. eigenvalues -- 31.17468 31.22079 31.22276 50.05543 50.05747 Alpha virt. eigenvalues -- 50.08105 50.09281 50.12086 134.86063 714.25580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.393467 0.178308 0.178505 0.178358 0.178308 0.125461 2 C 0.178308 5.194230 -0.016985 -0.016778 -0.025685 -0.003901 3 C 0.178505 -0.016985 5.196895 -0.026224 -0.016985 -0.002023 4 C 0.178358 -0.016778 -0.026224 5.197212 -0.016778 -0.002242 5 C 0.178308 -0.025685 -0.016985 -0.016778 5.194230 -0.003901 6 C 0.125461 -0.003901 -0.002023 -0.002242 -0.003901 5.288336 7 O -0.011701 0.607996 -0.002056 -0.002166 0.000182 -0.001396 8 O -0.012261 -0.002171 0.606899 0.000202 -0.002171 -0.001201 9 O -0.007362 -0.002188 -0.001927 -0.002054 -0.002188 0.589647 10 O -0.011701 0.000182 -0.002056 -0.002166 0.607996 -0.001396 11 O -0.012289 -0.002087 0.000194 0.605974 -0.002087 -0.000984 12 C 0.203911 -0.019815 -0.028707 -0.015658 -0.019815 -0.022123 13 H -0.011013 -0.012030 -0.006468 0.001446 0.002552 0.000667 14 H -0.011013 0.002552 -0.006468 0.001446 -0.012030 0.000667 15 H -0.010699 -0.000963 0.002956 -0.015964 -0.000963 0.000626 7 8 9 10 11 12 1 Mn -0.011701 -0.012261 -0.007362 -0.011701 -0.012289 0.203911 2 C 0.607996 -0.002171 -0.002188 0.000182 -0.002087 -0.019815 3 C -0.002056 0.606899 -0.001927 -0.002056 0.000194 -0.028707 4 C -0.002166 0.000202 -0.002054 -0.002166 0.605974 -0.015658 5 C 0.000182 -0.002171 -0.002188 0.607996 -0.002087 -0.019815 6 C -0.001396 -0.001201 0.589647 -0.001396 -0.000984 -0.022123 7 O 7.575529 0.000077 0.000039 0.000000 0.000078 -0.004390 8 O 0.000077 7.579207 0.000027 0.000077 0.000000 -0.004582 9 O 0.000039 0.000027 7.617647 0.000039 0.000026 0.000048 10 O 0.000000 0.000077 0.000039 7.575529 0.000078 -0.004390 11 O 0.000078 0.000000 0.000026 0.000078 7.580077 -0.006477 12 C -0.004390 -0.004582 0.000048 -0.004390 -0.006477 5.477501 13 H 0.003182 0.001567 -0.000003 -0.000063 -0.000006 0.376784 14 H -0.000063 0.001567 -0.000003 0.003182 -0.000006 0.376784 15 H 0.000229 -0.000081 -0.000003 0.000229 0.005547 0.370367 13 14 15 1 Mn -0.011013 -0.011013 -0.010699 2 C -0.012030 0.002552 -0.000963 3 C -0.006468 -0.006468 0.002956 4 C 0.001446 0.001446 -0.015964 5 C 0.002552 -0.012030 -0.000963 6 C 0.000667 0.000667 0.000626 7 O 0.003182 -0.000063 0.000229 8 O 0.001567 0.001567 -0.000081 9 O -0.000003 -0.000003 -0.000003 10 O -0.000063 0.003182 0.000229 11 O -0.000006 -0.000006 0.005547 12 C 0.376784 0.376784 0.370367 13 H 0.578747 -0.032092 -0.027388 14 H -0.032092 0.578747 -0.027388 15 H -0.027388 -0.027388 0.578283 Mulliken atomic charges: 1 1 Mn 0.651720 2 C 0.119337 3 C 0.124450 4 C 0.115393 5 C 0.119337 6 C 0.033764 7 O -0.165540 8 O -0.167154 9 O -0.191745 10 O -0.165540 11 O -0.168037 12 C -0.679436 13 H 0.124119 14 H 0.124119 15 H 0.125213 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.651720 2 C 0.119337 3 C 0.124450 4 C 0.115393 5 C 0.119337 6 C 0.033764 7 O -0.165540 8 O -0.167154 9 O -0.191745 10 O -0.165540 11 O -0.168037 12 C -0.305984 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn -0.282108 2 C -0.794340 3 C -0.782872 4 C -0.786315 5 C -0.794340 6 C -0.860006 7 O 0.940511 8 O 0.931371 9 O 0.872399 10 O 0.940511 11 O 0.930926 12 C -1.383182 13 H 0.355559 14 H 0.355559 15 H 0.356327 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn -0.282108 2 C -0.794340 3 C -0.782872 4 C -0.786315 5 C -0.794340 6 C -0.860006 7 O 0.940511 8 O 0.931371 9 O 0.872399 10 O 0.940511 11 O 0.930926 12 C -0.315738 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1992.5801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0170 Y= 0.5028 Z= 0.0000 Tot= 0.5031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6045 YY= -81.0778 ZZ= -78.4407 XY= -0.0584 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7699 YY= -1.7034 ZZ= 0.9336 XY= -0.0584 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6757 YYY= -1.1499 ZZZ= 0.0000 XYY= 0.0721 XXY= 7.9223 XXZ= 0.0000 XZZ= -0.4908 YZZ= 6.2183 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.8725 YYYY= -813.4794 ZZZZ= -936.3150 XXXY= -1.9586 XXXZ= 0.0000 YYYX= -3.8221 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.9391 XXZZ= -265.5249 YYZZ= -251.7580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8910 N-N= 9.392157289866D+02 E-N=-6.037561161009D+03 KE= 1.755105082517D+03 Symmetry A' KE= 1.482041473702D+03 Symmetry A" KE= 2.730636088148D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.640 0.321 119.395 0.000 0.000 132.281 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000502849 0.000072248 0.000000000 2 6 0.000306886 -0.000015738 -0.000299304 3 6 0.000203768 0.000302014 0.000000000 4 6 0.000185679 -0.000319928 0.000000000 5 6 0.000306886 -0.000015738 0.000299304 6 6 -0.000663117 -0.000037116 0.000000000 7 8 0.000174364 0.000027814 0.000339825 8 8 -0.000340090 -0.000293128 0.000000000 9 8 0.000458547 0.000005854 0.000000000 10 8 0.000174364 0.000027814 -0.000339825 11 8 -0.000335988 0.000259644 0.000000000 12 6 -0.000090601 -0.000082575 0.000000000 13 1 0.000056029 -0.000035510 0.000074168 14 1 0.000056029 -0.000035510 -0.000074168 15 1 0.000010092 0.000139855 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663117 RMS 0.000224932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00013 0.00186 0.00279 0.00300 0.00485 Eigenvalues --- 0.00495 0.00609 0.00723 0.00840 0.00843 Eigenvalues --- 0.03504 0.03518 0.04017 0.06698 0.08162 Eigenvalues --- 0.08604 0.09062 0.09166 0.10823 0.10836 Eigenvalues --- 0.12185 0.12273 0.13230 0.13465 0.15100 Eigenvalues --- 0.15218 0.15339 0.15462 0.47833 0.48507 Eigenvalues --- 0.48735 0.54042 0.79256 0.79274 2.28316 Eigenvalues --- 2.31981 2.32394 2.36722 2.53372 RFO step: Lambda=-1.33359658D-04 EMin= 1.25144282D-04 ClnCor: largest displacement from symmetrization is 1.07D-05 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.60D-15 for atom 11. TrRot= 0.000333 0.000602 0.000000 0.000140 0.000000 0.000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03131 -0.00050 0.00000 -0.00624 -0.00591 -0.03721 Y1 -0.00714 0.00007 0.00000 0.00032 0.00091 -0.00624 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.24395 0.00031 0.00000 0.05310 0.05344 0.29739 Y2 -0.00835 -0.00002 0.00000 0.00263 0.00331 -0.00504 Z2 -3.49080 -0.00030 0.00000 0.00704 0.00704 -3.48376 X3 0.28626 0.00020 0.00000 -0.05312 -0.05377 0.23249 Y3 3.47750 0.00030 0.00000 0.00668 0.00734 3.48484 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.45121 0.00019 0.00000 -0.05176 -0.05045 0.40076 Y4 -3.46691 -0.00032 0.00000 -0.00849 -0.00777 -3.47469 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.24395 0.00031 0.00000 0.05310 0.05344 0.29739 Y5 -0.00835 -0.00002 0.00000 0.00263 0.00331 -0.00504 Z5 3.49080 0.00030 0.00000 -0.00704 -0.00704 3.48376 X6 -3.46929 -0.00066 0.00000 -0.00725 -0.00689 -3.47618 Y6 -0.09111 -0.00004 0.00000 -0.00046 -0.00084 -0.09195 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.50499 0.00017 0.00000 0.12197 0.12231 0.62729 Y7 -0.00493 0.00003 0.00000 0.00646 0.00723 0.00231 Z7 -5.62006 0.00034 0.00000 0.01548 0.01548 -5.60457 X8 0.64267 -0.00034 0.00000 -0.10921 -0.11045 0.53222 Y8 5.59336 -0.00029 0.00000 0.01557 0.01632 5.60969 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.62363 0.00046 0.00000 -0.00680 -0.00643 -5.63006 Y9 -0.13549 0.00001 0.00000 -0.00163 -0.00261 -0.13809 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.50499 0.00017 0.00000 0.12197 0.12231 0.62729 Y10 -0.00493 0.00003 0.00000 0.00646 0.00723 0.00231 Z10 5.62006 -0.00034 0.00000 -0.01548 -0.01548 5.60457 X11 0.90638 -0.00034 0.00000 -0.10252 -0.10063 0.80575 Y11 -5.56419 0.00026 0.00000 -0.01891 -0.01808 -5.58227 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05671 -0.00009 0.00000 -0.00557 -0.00529 4.05142 Y12 0.17581 -0.00008 0.00000 -0.00512 -0.00338 0.17243 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.76054 0.00006 0.00000 -0.00097 -0.00097 4.75957 Y13 1.17155 -0.00004 0.00000 -0.00589 -0.00395 1.16760 Z13 -1.66565 0.00007 0.00000 0.00158 0.00158 -1.66407 X14 4.76054 0.00006 0.00000 -0.00097 -0.00097 4.75957 Y14 1.17155 -0.00004 0.00000 -0.00589 -0.00395 1.16760 Z14 1.66565 -0.00007 0.00000 -0.00158 -0.00158 1.66407 X15 4.90174 0.00001 0.00000 -0.01054 -0.00973 4.89201 Y15 -1.70664 0.00014 0.00000 -0.00706 -0.00508 -1.71173 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.122305 0.001800 NO RMS Displacement 0.038045 0.001200 NO Predicted change in Energy=-7.103812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.019693 -0.003299 0.000000 2 6 0 0.157371 -0.002668 -1.843528 3 6 0 0.123027 1.844099 0.000000 4 6 0 0.212072 -1.838725 0.000000 5 6 0 0.157371 -0.002668 1.843528 6 6 0 -1.839517 -0.048657 0.000000 7 8 0 0.331950 0.001221 -2.965813 8 8 0 0.281638 2.968518 0.000000 9 8 0 -2.979298 -0.073075 0.000000 10 8 0 0.331950 0.001221 2.965813 11 8 0 0.426386 -2.954009 0.000000 12 6 0 2.143918 0.091248 0.000000 13 1 0 2.518658 0.617867 -0.880589 14 1 0 2.518658 0.617867 0.880589 15 1 0 2.588741 -0.905806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.852012 0.000000 3 C 1.852903 2.609660 0.000000 4 C 1.850001 2.602440 3.683901 0.000000 5 C 1.852012 3.687056 2.609660 2.602440 0.000000 6 C 1.820389 2.718137 2.726555 2.722749 2.718137 7 O 2.986590 1.135789 3.497985 3.492251 4.812510 8 O 2.987055 3.498855 1.135551 4.807747 3.498855 9 O 2.960428 3.638990 3.646913 3.647240 3.638990 10 O 2.986590 4.812510 3.497985 3.492251 1.135789 11 O 2.984237 3.490183 4.807689 1.135688 3.490183 12 C 2.165676 2.711786 2.675161 2.730719 2.711786 13 H 2.757628 2.624499 2.831631 3.482904 3.658081 14 H 2.757628 3.658081 2.831631 3.482904 2.624499 15 H 2.760153 3.182108 3.693471 2.553213 3.182108 6 7 8 9 10 6 C 0.000000 7 O 3.676112 0.000000 8 O 3.688176 4.195645 0.000000 9 O 1.140043 4.445889 4.459259 0.000000 10 O 3.676112 5.931627 4.195645 4.445889 0.000000 11 O 3.684479 4.187881 5.924296 4.460769 4.187881 12 C 3.985891 3.476691 3.427356 5.125851 3.476691 13 H 4.495930 3.083846 3.362330 5.610736 4.467299 14 H 4.495930 4.467299 3.362330 5.610736 3.083846 15 H 4.510452 3.835604 4.509226 5.629965 3.835604 11 12 13 14 15 11 O 0.000000 12 C 3.496213 0.000000 13 H 4.232179 1.092335 0.000000 14 H 4.232179 1.092335 1.761178 0.000000 15 H 2.978408 1.091781 1.761229 1.761229 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003381 0.019775 0.000000 2 6 0 0.006693 -0.157259 1.843528 3 6 0 -1.840381 -0.164051 0.000000 4 6 0 1.843513 -0.171058 0.000000 5 6 0 0.006693 -0.157259 -1.843528 6 6 0 0.008200 1.840158 0.000000 7 8 0 0.006693 -0.331881 2.965813 8 8 0 -2.960989 -0.347663 0.000000 9 8 0 0.007230 2.980200 0.000000 10 8 0 0.006693 -0.331881 -2.965813 11 8 0 2.963293 -0.360481 0.000000 12 6 0 -0.042960 -2.145405 0.000000 13 1 0 -0.561102 -2.531780 0.880589 14 1 0 -0.561102 -2.531780 -0.880589 15 1 0 0.963754 -2.567914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8025073 0.8015033 0.6939751 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.0914064491 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.0810606937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.481 1.100 0.003381 0.019775 0.000000 2 C 2 1.926 1.100 0.006693 -0.157259 1.843528 3 C 3 1.926 1.100 -1.840381 -0.164051 0.000000 4 C 4 1.926 1.100 1.843513 -0.171058 0.000000 5 C 5 1.926 1.100 0.006693 -0.157259 -1.843528 6 C 6 1.926 1.100 0.008200 1.840158 0.000000 7 O 7 1.750 1.100 0.006693 -0.331881 2.965813 8 O 8 1.750 1.100 -2.960989 -0.347663 0.000000 9 O 9 1.750 1.100 0.007230 2.980200 0.000000 10 O 10 1.750 1.100 0.006693 -0.331881 -2.965813 11 O 11 1.750 1.100 2.963293 -0.360481 0.000000 12 C 12 1.926 1.100 -0.042960 -2.145405 0.000000 13 H 13 1.443 1.100 -0.561102 -2.531780 0.880589 14 H 14 1.443 1.100 -0.561102 -2.531780 -0.880589 15 H 15 1.443 1.100 0.963754 -2.567914 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54150096 A.U. after 19 cycles Convg = 0.5512D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000066013 0.000008330 0.000000000 2 6 0.000215304 0.000005303 -0.001225880 3 6 0.000117429 0.000853602 0.000000000 4 6 0.000136643 -0.000700566 0.000000000 5 6 0.000215304 0.000005303 0.001225880 6 6 -0.000084748 -0.000007488 0.000000000 7 8 -0.000202024 -0.000003869 0.001360092 8 8 -0.000162380 -0.000918982 0.000000000 9 8 0.000045539 -0.000000135 0.000000000 10 8 -0.000202024 -0.000003869 -0.001360092 11 8 -0.000175108 0.000763180 0.000000000 12 6 0.000041029 0.000005578 0.000000000 13 1 -0.000002339 -0.000007740 0.000010550 14 1 -0.000002339 -0.000007740 -0.000010550 15 1 -0.000006299 0.000009092 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360092 RMS 0.000462638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -6.96D-05 DEPred=-7.10D-05 R= 9.80D-01 SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6563D-01 Trust test= 9.80D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00013 0.00193 0.00280 0.00298 0.00484 Eigenvalues --- 0.00496 0.00609 0.00724 0.00840 0.00843 Eigenvalues --- 0.03504 0.03519 0.04017 0.06698 0.08162 Eigenvalues --- 0.08604 0.09062 0.09166 0.10822 0.10838 Eigenvalues --- 0.12183 0.12274 0.13230 0.13465 0.15100 Eigenvalues --- 0.15218 0.15339 0.15462 0.47838 0.48507 Eigenvalues --- 0.48733 0.54042 0.79267 0.79270 2.28316 Eigenvalues --- 2.31967 2.32391 2.36722 2.53371 RFO step: Lambda=-4.86359316D-06 EMin= 1.25144005D-04 ClnCor: largest displacement from symmetrization is 6.34D-07 for atom 14. Quartic linear search produced a step of 0.02544. ClnCor: largest displacement from symmetrization is 1.28D-14 for atom 10. TrRot= -0.000155 0.000053 0.000000 0.000013 0.000000 0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03721 0.00007 -0.00015 0.00143 0.00112 -0.03609 Y1 -0.00624 0.00001 0.00002 0.00016 0.00024 -0.00600 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.29739 0.00022 0.00136 0.00124 0.00245 0.29984 Y2 -0.00504 0.00001 0.00008 0.00020 0.00034 -0.00470 Z2 -3.48376 -0.00123 0.00018 0.00057 0.00075 -3.48302 X3 0.23249 0.00012 -0.00137 -0.00098 -0.00259 0.22989 Y3 3.48484 0.00085 0.00019 0.00020 0.00045 3.48529 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.40076 0.00014 -0.00128 -0.00080 -0.00215 0.39861 Y4 -3.47469 -0.00070 -0.00020 0.00010 -0.00003 -3.47472 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.29739 0.00022 0.00136 0.00124 0.00245 0.29984 Y5 -0.00504 0.00001 0.00008 0.00020 0.00034 -0.00470 Z5 3.48376 0.00123 -0.00018 -0.00057 -0.00075 3.48302 X6 -3.47618 -0.00008 -0.00018 0.00142 0.00109 -3.47509 Y6 -0.09195 -0.00001 -0.00002 -0.00004 -0.00009 -0.09204 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.62729 -0.00020 0.00311 -0.00075 0.00221 0.62950 Y7 0.00231 0.00000 0.00018 0.00012 0.00037 0.00268 Z7 -5.60457 0.00136 0.00039 0.00145 0.00184 -5.60273 X8 0.53222 -0.00016 -0.00281 -0.00378 -0.00688 0.52533 Y8 5.60969 -0.00092 0.00042 -0.00010 0.00038 5.61006 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.63006 0.00005 -0.00016 0.00142 0.00110 -5.62895 Y9 -0.13809 0.00000 -0.00007 -0.00028 -0.00044 -0.13853 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.62729 -0.00020 0.00311 -0.00075 0.00221 0.62950 Y10 0.00231 0.00000 0.00018 0.00012 0.00037 0.00268 Z10 5.60457 -0.00136 -0.00039 -0.00145 -0.00184 5.60273 X11 0.80575 -0.00018 -0.00256 -0.00343 -0.00601 0.79975 Y11 -5.58227 0.00076 -0.00046 0.00018 -0.00020 -5.58247 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05142 0.00004 -0.00013 0.00152 0.00123 4.05264 Y12 0.17243 0.00001 -0.00009 -0.00038 -0.00031 0.17212 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.75957 0.00000 -0.00002 0.00173 0.00152 4.76109 Y13 1.16760 -0.00001 -0.00010 -0.00053 -0.00045 1.16715 Z13 -1.66407 0.00001 0.00004 0.00003 0.00007 -1.66400 X14 4.75957 0.00000 -0.00002 0.00173 0.00152 4.76109 Y14 1.16760 -0.00001 -0.00010 -0.00053 -0.00045 1.16715 Z14 1.66407 -0.00001 -0.00004 -0.00003 -0.00007 1.66400 X15 4.89201 -0.00001 -0.00025 0.00110 0.00074 4.89276 Y15 -1.71173 0.00001 -0.00013 -0.00056 -0.00051 -1.71224 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.006885 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy=-2.421259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.019099 -0.003173 0.000000 2 6 0 0.158666 -0.002486 -1.843133 3 6 0 0.121655 1.844337 0.000000 4 6 0 0.210935 -1.838743 0.000000 5 6 0 0.158666 -0.002486 1.843133 6 6 0 -1.838939 -0.048706 0.000000 7 8 0 0.333117 0.001417 -2.964838 8 8 0 0.277995 2.968718 0.000000 9 8 0 -2.978715 -0.073308 0.000000 10 8 0 0.333117 0.001417 2.964838 11 8 0 0.423208 -2.954117 0.000000 12 6 0 2.144567 0.091084 0.000000 13 1 0 2.519462 0.617627 -0.880551 14 1 0 2.519462 0.617627 0.880551 15 1 0 2.589135 -0.906076 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.851686 0.000000 3 C 1.852864 2.609456 0.000000 4 C 1.849927 2.602251 3.684161 0.000000 5 C 1.851686 3.686265 2.609456 2.602251 0.000000 6 C 1.820409 2.718400 2.725351 2.721436 2.718400 7 O 2.985690 1.135197 3.497332 3.491616 4.811136 8 O 2.986705 3.498490 1.135199 4.807929 3.498490 9 O 2.960446 3.639411 3.645498 3.645631 3.639411 10 O 2.985690 4.811136 3.497332 3.491616 1.135197 11 O 2.983908 3.489878 4.807920 1.135394 3.489878 12 C 2.165719 2.711033 2.676951 2.731880 2.711033 13 H 2.757727 2.623825 2.833666 3.484023 3.657369 14 H 2.757727 3.657369 2.833666 3.484023 2.623825 15 H 2.760094 3.181319 3.695027 2.554545 3.181319 6 7 8 9 10 6 C 0.000000 7 O 3.675678 0.000000 8 O 3.685954 4.195018 0.000000 9 O 1.140041 4.445681 4.456465 0.000000 10 O 3.675678 5.929676 4.195018 4.445681 0.000000 11 O 3.682217 4.187310 5.924615 4.457817 4.187310 12 C 3.985958 3.475580 3.429996 5.125919 3.475580 13 H 4.496112 3.082867 3.365587 5.610945 4.466188 14 H 4.496112 4.466188 3.365587 5.610945 3.082867 15 H 4.510313 3.834504 4.511696 5.629782 3.834504 11 12 13 14 15 11 O 0.000000 12 C 3.498047 0.000000 13 H 4.234030 1.092320 0.000000 14 H 4.234030 1.092320 1.761103 0.000000 15 H 2.980891 1.091773 1.761220 1.761220 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003332 0.019118 0.000000 2 6 0 0.006621 -0.158619 1.843133 3 6 0 -1.840568 -0.162925 0.000000 4 6 0 1.843587 -0.169803 0.000000 5 6 0 0.006621 -0.158619 -1.843133 6 6 0 0.008148 1.839520 0.000000 7 8 0 0.006621 -0.333114 2.964838 8 8 0 -2.961171 -0.344375 0.000000 9 8 0 0.007251 2.979561 0.000000 10 8 0 0.006621 -0.333114 -2.964838 11 8 0 2.963431 -0.357074 0.000000 12 6 0 -0.042507 -2.146116 0.000000 13 1 0 -0.560533 -2.532694 0.880551 14 1 0 -0.560533 -2.532694 -0.880551 15 1 0 0.964347 -2.568268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8025709 0.8018989 0.6941458 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.2091121784 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.1987664370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.003332 0.019118 0.000000 2 C 2 1.926 1.100 0.006621 -0.158619 1.843133 3 C 3 1.926 1.100 -1.840568 -0.162925 0.000000 4 C 4 1.926 1.100 1.843587 -0.169803 0.000000 5 C 5 1.926 1.100 0.006621 -0.158619 -1.843133 6 C 6 1.926 1.100 0.008148 1.839520 0.000000 7 O 7 1.750 1.100 0.006621 -0.333114 2.964838 8 O 8 1.750 1.100 -2.961171 -0.344375 0.000000 9 O 9 1.750 1.100 0.007251 2.979561 0.000000 10 O 10 1.750 1.100 0.006621 -0.333114 -2.964838 11 O 11 1.750 1.100 2.963431 -0.357074 0.000000 12 C 12 1.926 1.100 -0.042507 -2.146116 0.000000 13 H 13 1.443 1.100 -0.560533 -2.532694 0.880551 14 H 14 1.443 1.100 -0.560533 -2.532694 -0.880551 15 H 15 1.443 1.100 0.964347 -2.568268 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54150348 A.U. after 14 cycles Convg = 0.6917D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000476 0.000001267 0.000000000 2 6 -0.000048200 -0.000002307 0.000032575 3 6 0.000038564 0.000092303 0.000000000 4 6 0.000035993 -0.000075523 0.000000000 5 6 -0.000048200 -0.000002307 -0.000032575 6 6 -0.000002191 -0.000000635 0.000000000 7 8 0.000045962 0.000002399 -0.000034749 8 8 -0.000038824 -0.000104841 0.000000000 9 8 0.000001232 -0.000001304 0.000000000 10 8 0.000045962 0.000002399 0.000034749 11 8 -0.000032763 0.000086541 0.000000000 12 6 0.000002343 0.000000365 0.000000000 13 1 0.000000161 0.000000078 0.000000413 14 1 0.000000161 0.000000078 -0.000000413 15 1 0.000000277 0.000001486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104841 RMS 0.000033835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= -2.52D-06 DEPred=-2.42D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5074D-02 Trust test= 1.04D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00018 0.00280 0.00299 0.00484 Eigenvalues --- 0.00497 0.00609 0.00783 0.00840 0.00843 Eigenvalues --- 0.03504 0.03519 0.04017 0.06698 0.08159 Eigenvalues --- 0.08609 0.09062 0.09166 0.10823 0.10838 Eigenvalues --- 0.12183 0.12274 0.13268 0.13477 0.15100 Eigenvalues --- 0.15218 0.15341 0.15462 0.47838 0.48506 Eigenvalues --- 0.48732 0.54041 0.79266 0.79268 2.28305 Eigenvalues --- 2.31964 2.32391 2.36763 2.53305 RFO step: Lambda=-5.06379944D-06 EMin= 1.25143938D-04 ClnCor: largest displacement from symmetrization is 9.86D-07 for atom 14. Quartic linear search produced a step of 0.03473. ClnCor: largest displacement from symmetrization is 9.82D-14 for atom 10. TrRot= 0.000116 0.000636 0.000000 0.000142 0.000000 0.000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03609 0.00000 0.00004 -0.00281 -0.00266 -0.03875 Y1 -0.00600 0.00000 0.00001 0.00030 0.00093 -0.00506 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.29984 -0.00005 0.00009 0.03106 0.03126 0.33110 Y2 -0.00470 0.00000 0.00001 0.00207 0.00281 -0.00189 Z2 -3.48302 0.00003 0.00003 0.00444 0.00446 -3.47855 X3 0.22989 0.00004 -0.00009 -0.03365 -0.03461 0.19528 Y3 3.48529 0.00009 0.00002 0.00391 0.00462 3.48991 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.39861 0.00004 -0.00007 -0.03182 -0.03079 0.36782 Y4 -3.47472 -0.00008 0.00000 -0.00454 -0.00380 -3.47852 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.29984 -0.00005 0.00009 0.03106 0.03126 0.33110 Y5 -0.00470 0.00000 0.00001 0.00207 0.00281 -0.00189 Z5 3.48302 -0.00003 -0.00003 -0.00444 -0.00446 3.47855 X6 -3.47509 0.00000 0.00004 -0.00268 -0.00250 -3.47760 Y6 -0.09204 0.00000 0.00000 0.00022 -0.00013 -0.09217 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.62950 0.00005 0.00008 0.07720 0.07739 0.70689 Y7 0.00268 0.00000 0.00001 0.00488 0.00573 0.00841 Z7 -5.60273 -0.00003 0.00006 0.01022 0.01029 -5.59244 X8 0.52533 -0.00004 -0.00024 -0.07329 -0.07501 0.45032 Y8 5.61006 -0.00010 0.00001 0.00940 0.01018 5.62025 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.62895 0.00000 0.00004 -0.00265 -0.00245 -5.63141 Y9 -0.13853 0.00000 -0.00002 -0.00052 -0.00150 -0.14003 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.62950 0.00005 0.00008 0.07720 0.07739 0.70689 Y10 0.00268 0.00000 0.00001 0.00488 0.00573 0.00841 Z10 5.60273 0.00003 -0.00006 -0.01022 -0.01029 5.59244 X11 0.79975 -0.00003 -0.00021 -0.06528 -0.06379 0.73596 Y11 -5.58247 0.00009 -0.00001 -0.01078 -0.00994 -5.59242 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05264 0.00000 0.00004 -0.00173 -0.00162 4.05103 Y12 0.17212 0.00000 -0.00001 -0.00533 -0.00356 0.16857 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.76109 0.00000 0.00005 0.00100 0.00084 4.76193 Y13 1.16715 0.00000 -0.00002 -0.00623 -0.00426 1.16288 Z13 -1.66400 0.00000 0.00000 0.00060 0.00061 -1.66340 X14 4.76109 0.00000 0.00005 0.00100 0.00084 4.76193 Y14 1.16715 0.00000 -0.00002 -0.00623 -0.00426 1.16288 Z14 1.66400 0.00000 0.00000 -0.00060 -0.00061 1.66340 X15 4.89276 0.00000 0.00003 -0.00617 -0.00554 4.88722 Y15 -1.71224 0.00000 -0.00002 -0.00737 -0.00536 -1.71760 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.077387 0.001800 NO RMS Displacement 0.024259 0.001200 NO Predicted change in Energy=-2.583208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.020506 -0.002679 0.000000 2 6 0 0.175210 -0.000998 -1.840772 3 6 0 0.103338 1.846782 0.000000 4 6 0 0.194642 -1.840754 0.000000 5 6 0 0.175210 -0.000998 1.840772 6 6 0 -1.840264 -0.048776 0.000000 7 8 0 0.374069 0.004448 -2.959394 8 8 0 0.238299 2.974106 0.000000 9 8 0 -2.980013 -0.074100 0.000000 10 8 0 0.374069 0.004448 2.959394 11 8 0 0.389453 -2.959379 0.000000 12 6 0 2.143712 0.089203 0.000000 13 1 0 2.519904 0.615372 -0.880231 14 1 0 2.519904 0.615372 0.880231 15 1 0 2.586204 -0.908915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.851148 0.000000 3 C 1.853603 2.609195 0.000000 4 C 1.850624 2.602598 3.688666 0.000000 5 C 1.851148 3.681543 2.609195 2.602598 0.000000 6 C 1.820342 2.729993 2.714909 2.711462 2.729993 7 O 2.985590 1.136173 3.496498 3.492130 4.804286 8 O 2.988014 3.499095 1.135374 4.815058 3.499095 9 O 2.960368 3.653658 3.632746 3.633111 3.653658 10 O 2.985590 4.804286 3.496498 3.492130 1.136173 11 O 2.984986 3.490896 4.814670 1.135462 3.490896 12 C 2.166167 2.696586 2.692993 2.742919 2.696586 13 H 2.758709 2.607708 2.851486 3.494883 3.644360 14 H 2.758709 3.644360 2.851486 3.494883 2.607708 15 H 2.759747 3.166330 3.709244 2.566690 3.166330 6 7 8 9 10 6 C 0.000000 7 O 3.696500 0.000000 8 O 3.668548 4.194677 0.000000 9 O 1.140030 4.473706 4.432730 0.000000 10 O 3.696500 5.918787 4.194677 4.473706 0.000000 11 O 3.666503 4.188379 5.935410 4.436004 4.188379 12 C 3.986364 3.449178 3.457350 5.126326 3.449178 13 H 4.497440 3.049714 3.397669 5.612421 4.440783 14 H 4.497440 4.440783 3.397669 5.612421 3.049714 15 H 4.509264 3.806020 4.537677 5.628471 3.806020 11 12 13 14 15 11 O 0.000000 12 C 3.517282 0.000000 13 H 4.253525 1.092329 0.000000 14 H 4.253525 1.092329 1.760462 0.000000 15 H 3.005016 1.091805 1.761435 1.761435 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003251 0.020521 0.000000 2 6 0 0.006930 -0.175168 1.840772 3 6 0 -1.842126 -0.153914 0.000000 4 6 0 1.846527 -0.144221 0.000000 5 6 0 0.006930 -0.175168 -1.840772 6 6 0 -0.000493 1.840859 0.000000 7 8 0 0.006930 -0.374102 2.959394 8 8 0 -2.965332 -0.319690 0.000000 9 8 0 -0.006384 2.980873 0.000000 10 8 0 0.006930 -0.374102 -2.959394 11 8 0 2.970067 -0.308332 0.000000 12 6 0 -0.029341 -2.145401 0.000000 13 1 0 -0.545014 -2.535859 0.880231 14 1 0 -0.545014 -2.535859 -0.880231 15 1 0 0.980517 -2.560400 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8031175 0.8006657 0.6941732 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.0958556592 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.0855087258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.003251 0.020521 0.000000 2 C 2 1.925 1.100 0.006930 -0.175168 1.840772 3 C 3 1.925 1.100 -1.842126 -0.153914 0.000000 4 C 4 1.925 1.100 1.846527 -0.144221 0.000000 5 C 5 1.925 1.100 0.006930 -0.175168 -1.840772 6 C 6 1.925 1.100 -0.000493 1.840859 0.000000 7 O 7 1.750 1.100 0.006930 -0.374102 2.959394 8 O 8 1.750 1.100 -2.965332 -0.319690 0.000000 9 O 9 1.750 1.100 -0.006384 2.980873 0.000000 10 O 10 1.750 1.100 0.006930 -0.374102 -2.959394 11 O 11 1.750 1.100 2.970067 -0.308332 0.000000 12 C 12 1.925 1.100 -0.029341 -2.145401 0.000000 13 H 13 1.443 1.100 -0.545014 -2.535859 0.880231 14 H 14 1.443 1.100 -0.545014 -2.535859 -0.880231 15 H 15 1.443 1.100 0.980517 -2.560400 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54147924 A.U. after 18 cycles Convg = 0.6480D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000082921 0.000015721 0.000000000 2 6 0.000567893 0.000019596 -0.001810127 3 6 0.000000989 0.000714245 0.000000000 4 6 0.000030436 -0.000506169 0.000000000 5 6 0.000567893 0.000019596 0.001810127 6 6 -0.000116613 -0.000007981 0.000000000 7 8 -0.000622137 -0.000028266 0.001929518 8 8 0.000083001 -0.000753861 0.000000000 9 8 0.000041733 0.000003420 0.000000000 10 8 -0.000622137 -0.000028266 -0.001929518 11 8 0.000050004 0.000527372 0.000000000 12 6 0.000019460 0.000012965 0.000000000 13 1 -0.000030707 0.000000307 0.000007985 14 1 -0.000030707 0.000000307 -0.000007985 15 1 -0.000022030 0.000011014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929518 RMS 0.000615891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 4 3 DE= 2.42D-05 DEPred=-2.58D-06 R=-9.38D+00 Trust test=-9.38D+00 RLast= 1.63D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.90854. ClnCor: largest displacement from symmetrization is 1.38D-13 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03875 0.00008 0.00241 0.00000 0.00241 -0.03634 Y1 -0.00506 0.00002 -0.00085 0.00000 -0.00085 -0.00591 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.33110 0.00057 -0.02840 0.00000 -0.02840 0.30269 Y2 -0.00189 0.00002 -0.00255 0.00000 -0.00255 -0.00444 Z2 -3.47855 -0.00181 -0.00405 0.00000 -0.00405 -3.48261 X3 0.19528 0.00000 0.03145 0.00000 0.03145 0.22673 Y3 3.48991 0.00071 -0.00420 0.00000 -0.00420 3.48571 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.36782 0.00003 0.02797 0.00000 0.02797 0.39579 Y4 -3.47852 -0.00051 0.00345 0.00000 0.00345 -3.47507 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.33110 0.00057 -0.02840 0.00000 -0.02840 0.30269 Y5 -0.00189 0.00002 -0.00255 0.00000 -0.00255 -0.00444 Z5 3.47855 0.00181 0.00405 0.00000 0.00405 3.48261 X6 -3.47760 -0.00012 0.00228 0.00000 0.00228 -3.47532 Y6 -0.09217 -0.00001 0.00012 0.00000 0.00012 -0.09205 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.70689 -0.00062 -0.07031 0.00000 -0.07031 0.63658 Y7 0.00841 -0.00003 -0.00520 0.00000 -0.00520 0.00320 Z7 -5.59244 0.00193 -0.00935 0.00000 -0.00935 -5.60179 X8 0.45032 0.00008 0.06815 0.00000 0.06815 0.51847 Y8 5.62025 -0.00075 -0.00925 0.00000 -0.00925 5.61100 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.63141 0.00004 0.00223 0.00000 0.00223 -5.62918 Y9 -0.14003 0.00000 0.00136 0.00000 0.00136 -0.13867 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.70689 -0.00062 -0.07031 0.00000 -0.07031 0.63658 Y10 0.00841 -0.00003 -0.00520 0.00000 -0.00520 0.00320 Z10 5.59244 -0.00193 0.00935 0.00000 0.00935 5.60179 X11 0.73596 0.00005 0.05795 0.00000 0.05795 0.79391 Y11 -5.59242 0.00053 0.00903 0.00000 0.00903 -5.58338 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05103 0.00002 0.00147 0.00000 0.00147 4.05250 Y12 0.16857 0.00001 0.00323 0.00000 0.00323 0.17180 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.76193 -0.00003 -0.00076 0.00000 -0.00076 4.76117 Y13 1.16288 0.00000 0.00387 0.00000 0.00387 1.16676 Z13 -1.66340 0.00001 -0.00055 0.00000 -0.00055 -1.66395 X14 4.76193 -0.00003 -0.00076 0.00000 -0.00076 4.76117 Y14 1.16288 0.00000 0.00387 0.00000 0.00387 1.16676 Z14 1.66340 -0.00001 0.00055 0.00000 0.00055 1.66395 X15 4.88722 -0.00002 0.00503 0.00000 0.00503 4.89225 Y15 -1.71760 0.00001 0.00487 0.00000 0.00487 -1.71273 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.070310 0.001800 NO RMS Displacement 0.022040 0.001200 NO Predicted change in Energy=-1.260954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.019228 -0.003128 0.000000 2 6 0 0.160179 -0.002350 -1.842917 3 6 0 0.119980 1.844560 0.000000 4 6 0 0.209445 -1.838927 0.000000 5 6 0 0.160179 -0.002350 1.842917 6 6 0 -1.839060 -0.048712 0.000000 7 8 0 0.336863 0.001694 -2.964340 8 8 0 0.274364 2.969211 0.000000 9 8 0 -2.978833 -0.073381 0.000000 10 8 0 0.336863 0.001694 2.964340 11 8 0 0.420120 -2.954598 0.000000 12 6 0 2.144489 0.090912 0.000000 13 1 0 2.519502 0.617421 -0.880522 14 1 0 2.519502 0.617421 0.880522 15 1 0 2.588867 -0.906335 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.851629 0.000000 3 C 1.852925 2.609413 0.000000 4 C 1.849986 2.602265 3.684573 0.000000 5 C 1.851629 3.685834 2.609413 2.602265 0.000000 6 C 1.820403 2.719458 2.724393 2.720522 2.719458 7 O 2.985655 1.135264 3.497214 3.491623 4.810504 8 O 2.986804 3.498508 1.135198 4.808576 3.498508 9 O 2.960439 3.640712 3.644330 3.644485 3.640712 10 O 2.985655 4.810504 3.497214 3.491623 1.135264 11 O 2.983991 3.489940 4.808535 1.135389 3.489940 12 C 2.165760 2.709710 2.678417 2.732888 2.709710 13 H 2.757816 2.622351 2.835295 3.485015 3.656178 14 H 2.757816 3.656178 2.835295 3.485015 2.622351 15 H 2.760062 3.179946 3.696327 2.555655 3.179946 6 7 8 9 10 6 C 0.000000 7 O 3.677566 0.000000 8 O 3.684349 4.194922 0.000000 9 O 1.140040 4.448234 4.454285 0.000000 10 O 3.677566 5.928680 4.194922 4.448234 0.000000 11 O 3.680770 4.187351 5.925602 4.455817 4.187351 12 C 3.985995 3.473152 3.432488 5.125956 3.473152 13 H 4.496234 3.079826 3.368513 5.611080 4.463855 14 H 4.496234 4.463855 3.368513 5.611080 3.079826 15 H 4.510217 3.831886 4.514065 5.629662 3.831886 11 12 13 14 15 11 O 0.000000 12 C 3.499798 0.000000 13 H 4.235805 1.092321 0.000000 14 H 4.235805 1.092321 1.761044 0.000000 15 H 2.983093 1.091776 1.761239 1.761239 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003324 0.019246 0.000000 2 6 0 0.006651 -0.160132 1.842917 3 6 0 -1.840695 -0.162206 0.000000 4 6 0 1.843874 -0.167358 0.000000 5 6 0 0.006651 -0.160132 -1.842917 6 6 0 0.007252 1.839645 0.000000 7 8 0 0.006651 -0.336862 2.964340 8 8 0 -2.961519 -0.342286 0.000000 9 8 0 0.005833 2.979684 0.000000 10 8 0 0.006651 -0.336862 -2.964340 11 8 0 2.964075 -0.352448 0.000000 12 6 0 -0.041179 -2.146056 0.000000 13 1 0 -0.558968 -2.533019 0.880522 14 1 0 -0.558968 -2.533019 -0.880522 15 1 0 0.965976 -2.567497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8024082 0.8020220 0.6941486 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.2029812308 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.1926353160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.003324 0.019246 0.000000 2 C 2 1.925 1.100 0.006651 -0.160132 1.842917 3 C 3 1.925 1.100 -1.840695 -0.162206 0.000000 4 C 4 1.925 1.100 1.843874 -0.167358 0.000000 5 C 5 1.925 1.100 0.006651 -0.160132 -1.842917 6 C 6 1.925 1.100 0.007252 1.839645 0.000000 7 O 7 1.750 1.100 0.006651 -0.336862 2.964340 8 O 8 1.750 1.100 -2.961519 -0.342286 0.000000 9 O 9 1.750 1.100 0.005833 2.979684 0.000000 10 O 10 1.750 1.100 0.006651 -0.336862 -2.964340 11 O 11 1.750 1.100 2.964075 -0.352448 0.000000 12 C 12 1.925 1.100 -0.041179 -2.146056 0.000000 13 H 13 1.443 1.100 -0.558968 -2.533019 0.880522 14 H 14 1.443 1.100 -0.558968 -2.533019 -0.880522 15 H 15 1.443 1.100 0.965976 -2.567497 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54150369 A.U. after 18 cycles Convg = 0.5767D-08 -V/T = 2.0014 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000004349 0.000001442 0.000000000 2 6 -0.000002948 -0.000000748 -0.000090489 3 6 0.000030333 0.000112831 0.000000000 4 6 0.000030464 -0.000089959 0.000000000 5 6 -0.000002948 -0.000000748 0.000090489 6 6 -0.000009498 -0.000001226 0.000000000 7 8 -0.000003077 0.000000069 0.000095558 8 8 -0.000022756 -0.000124710 0.000000000 9 8 0.000003060 -0.000000907 0.000000000 10 8 -0.000003077 0.000000069 -0.000095558 11 8 -0.000019989 0.000099742 0.000000000 12 6 0.000002438 0.000001397 0.000000000 13 1 -0.000002447 0.000000296 0.000000814 14 1 -0.000002447 0.000000296 -0.000000814 15 1 -0.000001460 0.000002156 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124710 RMS 0.000043184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 5 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00186 0.00280 0.00300 0.00484 Eigenvalues --- 0.00497 0.00609 0.00830 0.00840 0.00843 Eigenvalues --- 0.03504 0.03519 0.04017 0.06698 0.08159 Eigenvalues --- 0.08614 0.09062 0.09166 0.10825 0.10838 Eigenvalues --- 0.12183 0.12274 0.13299 0.13492 0.15100 Eigenvalues --- 0.15219 0.15342 0.15462 0.47838 0.48506 Eigenvalues --- 0.48732 0.54040 0.79267 0.79268 2.28301 Eigenvalues --- 2.31962 2.32390 2.36796 2.53286 RFO step: Lambda=-4.97787463D-08 EMin= 1.25143944D-04 ClnCor: largest displacement from symmetrization is 6.33D-08 for atom 14. Quartic linear search produced a step of 0.02401. ClnCor: largest displacement from symmetrization is 9.51D-15 for atom 10. TrRot= 0.000022 -0.000014 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03634 0.00000 -0.00001 -0.00021 -0.00019 -0.03653 Y1 -0.00591 0.00000 0.00000 -0.00002 -0.00003 -0.00595 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.30269 0.00000 0.00007 -0.00004 0.00005 0.30274 Y2 -0.00444 0.00000 0.00001 -0.00005 -0.00006 -0.00450 Z2 -3.48261 -0.00009 0.00001 0.00004 0.00005 -3.48256 X3 0.22673 0.00003 -0.00008 0.00002 -0.00001 0.22672 Y3 3.48571 0.00011 0.00001 -0.00010 -0.00010 3.48561 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.39579 0.00003 -0.00007 0.00000 -0.00007 0.39573 Y4 -3.47507 -0.00009 -0.00001 0.00005 0.00002 -3.47504 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.30269 0.00000 0.00007 -0.00004 0.00005 0.30274 Y5 -0.00444 0.00000 0.00001 -0.00005 -0.00006 -0.00450 Z5 3.48261 0.00009 -0.00001 -0.00004 -0.00005 3.48256 X6 -3.47532 -0.00001 -0.00001 -0.00024 -0.00022 -3.47554 Y6 -0.09205 0.00000 0.00000 0.00002 0.00003 -0.09202 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.63658 0.00000 0.00017 0.00046 0.00066 0.63724 Y7 0.00320 0.00000 0.00001 -0.00007 -0.00008 0.00313 Z7 -5.60179 0.00010 0.00002 0.00018 0.00020 -5.60159 X8 0.51847 -0.00002 -0.00016 0.00021 0.00010 0.51857 Y8 5.61100 -0.00012 0.00002 -0.00023 -0.00022 5.61077 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.62918 0.00000 -0.00001 -0.00024 -0.00022 -5.62940 Y9 -0.13867 0.00000 0.00000 0.00011 0.00013 -0.13854 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.63658 0.00000 0.00017 0.00046 0.00066 0.63724 Y10 0.00320 0.00000 0.00001 -0.00007 -0.00008 0.00313 Z10 5.60179 -0.00010 -0.00002 -0.00018 -0.00020 5.60159 X11 0.79391 -0.00002 -0.00014 0.00015 0.00000 0.79391 Y11 -5.58338 0.00010 -0.00002 0.00016 0.00012 -5.58326 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05250 0.00000 0.00000 -0.00021 -0.00019 4.05231 Y12 0.17180 0.00000 -0.00001 0.00011 0.00006 0.17186 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.76117 0.00000 0.00000 -0.00026 -0.00023 4.76094 Y13 1.16676 0.00000 -0.00001 0.00014 0.00009 1.16684 Z13 -1.66395 0.00000 0.00000 0.00000 0.00000 -1.66394 X14 4.76117 0.00000 0.00000 -0.00026 -0.00023 4.76094 Y14 1.16676 0.00000 -0.00001 0.00014 0.00009 1.16684 Z14 1.66395 0.00000 0.00000 0.00000 0.00000 1.66394 X15 4.89225 0.00000 -0.00001 -0.00015 -0.00015 4.89210 Y15 -1.71273 0.00000 -0.00001 0.00014 0.00009 -1.71264 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.460668D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.019228 -0.003128 0.000000 2 6 0 0.160179 -0.002350 -1.842917 3 6 0 0.119980 1.844560 0.000000 4 6 0 0.209445 -1.838927 0.000000 5 6 0 0.160179 -0.002350 1.842917 6 6 0 -1.839060 -0.048712 0.000000 7 8 0 0.336863 0.001694 -2.964340 8 8 0 0.274364 2.969211 0.000000 9 8 0 -2.978833 -0.073381 0.000000 10 8 0 0.336863 0.001694 2.964340 11 8 0 0.420120 -2.954598 0.000000 12 6 0 2.144489 0.090912 0.000000 13 1 0 2.519502 0.617421 -0.880522 14 1 0 2.519502 0.617421 0.880522 15 1 0 2.588867 -0.906335 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.851629 0.000000 3 C 1.852925 2.609413 0.000000 4 C 1.849986 2.602265 3.684573 0.000000 5 C 1.851629 3.685834 2.609413 2.602265 0.000000 6 C 1.820403 2.719458 2.724393 2.720522 2.719458 7 O 2.985655 1.135264 3.497214 3.491623 4.810504 8 O 2.986804 3.498508 1.135198 4.808576 3.498508 9 O 2.960439 3.640712 3.644330 3.644485 3.640712 10 O 2.985655 4.810504 3.497214 3.491623 1.135264 11 O 2.983991 3.489940 4.808535 1.135389 3.489940 12 C 2.165760 2.709710 2.678417 2.732888 2.709710 13 H 2.757816 2.622351 2.835295 3.485015 3.656178 14 H 2.757816 3.656178 2.835295 3.485015 2.622351 15 H 2.760062 3.179946 3.696327 2.555655 3.179946 6 7 8 9 10 6 C 0.000000 7 O 3.677566 0.000000 8 O 3.684349 4.194922 0.000000 9 O 1.140040 4.448234 4.454285 0.000000 10 O 3.677566 5.928680 4.194922 4.448234 0.000000 11 O 3.680770 4.187351 5.925602 4.455817 4.187351 12 C 3.985995 3.473152 3.432488 5.125956 3.473152 13 H 4.496234 3.079826 3.368513 5.611080 4.463855 14 H 4.496234 4.463855 3.368513 5.611080 3.079826 15 H 4.510217 3.831886 4.514065 5.629662 3.831886 11 12 13 14 15 11 O 0.000000 12 C 3.499798 0.000000 13 H 4.235805 1.092321 0.000000 14 H 4.235805 1.092321 1.761044 0.000000 15 H 2.983093 1.091776 1.761239 1.761239 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003324 0.019246 0.000000 2 6 0 0.006651 -0.160132 1.842917 3 6 0 -1.840695 -0.162206 0.000000 4 6 0 1.843874 -0.167358 0.000000 5 6 0 0.006651 -0.160132 -1.842917 6 6 0 0.007252 1.839645 0.000000 7 8 0 0.006651 -0.336862 2.964340 8 8 0 -2.961519 -0.342286 0.000000 9 8 0 0.005833 2.979684 0.000000 10 8 0 0.006651 -0.336862 -2.964340 11 8 0 2.964075 -0.352448 0.000000 12 6 0 -0.041179 -2.146056 0.000000 13 1 0 -0.558968 -2.533019 0.880522 14 1 0 -0.558968 -2.533019 -0.880522 15 1 0 0.965976 -2.567497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8024082 0.8020220 0.6941486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -235.68574 -27.46580 -23.53539 -23.53539 -23.53019 Alpha occ. eigenvalues -- -19.34284 -19.34272 -19.34271 -19.34249 -19.32856 Alpha occ. eigenvalues -- -10.42150 -10.42130 -10.42129 -10.42104 -10.41063 Alpha occ. eigenvalues -- -10.26561 -3.27714 -2.13600 -2.13600 -2.12253 Alpha occ. eigenvalues -- -1.26511 -1.26431 -1.26426 -1.26371 -1.24994 Alpha occ. eigenvalues -- -0.77089 -0.70803 -0.67421 -0.67417 -0.66853 Alpha occ. eigenvalues -- -0.66420 -0.60323 -0.58776 -0.57791 -0.57788 Alpha occ. eigenvalues -- -0.57615 -0.57611 -0.57176 -0.56143 -0.55361 Alpha occ. eigenvalues -- -0.55255 -0.55250 -0.54530 -0.53077 -0.51657 Alpha occ. eigenvalues -- -0.51651 -0.45654 -0.45640 -0.35155 -0.34591 Alpha occ. eigenvalues -- -0.33694 -0.33682 Alpha virt. eigenvalues -- 0.03642 0.03670 0.03677 0.05047 0.05197 Alpha virt. eigenvalues -- 0.06511 0.06530 0.08342 0.08394 0.08624 Alpha virt. eigenvalues -- 0.09452 0.10931 0.11532 0.18356 0.20332 Alpha virt. eigenvalues -- 0.20628 0.28270 0.28300 0.32019 0.38007 Alpha virt. eigenvalues -- 0.41627 0.42052 0.42550 0.48256 0.48681 Alpha virt. eigenvalues -- 0.49530 0.49725 0.54185 0.54224 0.55195 Alpha virt. eigenvalues -- 0.56860 0.62318 0.62572 0.64652 0.66425 Alpha virt. eigenvalues -- 0.66867 0.69343 0.69359 0.70033 0.72277 Alpha virt. eigenvalues -- 0.72712 0.73584 0.73957 0.74720 0.74802 Alpha virt. eigenvalues -- 0.75634 0.77948 0.78462 0.78577 0.79518 Alpha virt. eigenvalues -- 0.80088 0.87462 0.89045 0.89272 0.90812 Alpha virt. eigenvalues -- 0.91180 0.94871 0.95702 0.98301 1.02126 Alpha virt. eigenvalues -- 1.03655 1.06697 1.08124 1.09039 1.09723 Alpha virt. eigenvalues -- 1.11217 1.12133 1.24149 1.27015 1.27662 Alpha virt. eigenvalues -- 1.32822 1.33390 1.33768 1.34001 1.35035 Alpha virt. eigenvalues -- 1.35520 1.40966 1.40970 1.42255 1.45855 Alpha virt. eigenvalues -- 1.46095 1.47566 1.49099 1.51238 1.52654 Alpha virt. eigenvalues -- 1.52854 1.55295 1.57102 1.59223 1.59687 Alpha virt. eigenvalues -- 1.60373 1.60748 1.62843 1.63102 1.69304 Alpha virt. eigenvalues -- 1.69384 1.72253 1.73028 1.80026 1.82365 Alpha virt. eigenvalues -- 1.84199 1.92712 1.94036 1.94436 1.95911 Alpha virt. eigenvalues -- 2.16104 2.29338 2.29874 2.40012 2.45109 Alpha virt. eigenvalues -- 2.45267 2.48720 2.53836 2.55486 2.58241 Alpha virt. eigenvalues -- 2.60588 2.62542 2.63204 2.66916 2.67668 Alpha virt. eigenvalues -- 2.70396 2.74355 2.74912 2.75372 2.75883 Alpha virt. eigenvalues -- 2.80445 2.80878 2.85885 2.86274 2.86714 Alpha virt. eigenvalues -- 2.86916 2.87070 2.87464 2.87645 2.88009 Alpha virt. eigenvalues -- 2.88444 2.88502 2.89649 2.92310 2.93164 Alpha virt. eigenvalues -- 2.97235 2.98409 3.00519 3.12106 3.17225 Alpha virt. eigenvalues -- 3.17230 3.26330 3.41185 3.41786 3.42412 Alpha virt. eigenvalues -- 3.43220 3.43362 3.44251 3.44352 3.44680 Alpha virt. eigenvalues -- 3.48250 3.48263 3.48822 3.51354 3.52163 Alpha virt. eigenvalues -- 3.54523 3.54746 3.74010 3.76386 3.76443 Alpha virt. eigenvalues -- 3.76484 3.77604 3.85619 3.86424 3.92050 Alpha virt. eigenvalues -- 4.93320 4.94139 4.94208 4.98500 4.98589 Alpha virt. eigenvalues -- 4.99221 4.99506 5.03451 5.03452 5.05727 Alpha virt. eigenvalues -- 5.56247 5.57197 5.59595 5.60244 5.63399 Alpha virt. eigenvalues -- 5.64079 5.64361 5.65156 6.04141 6.15310 Alpha virt. eigenvalues -- 7.79193 7.84842 7.84868 23.84169 23.92144 Alpha virt. eigenvalues -- 23.92289 24.02962 24.04818 24.07241 24.26447 Alpha virt. eigenvalues -- 31.17406 31.22183 31.22204 50.05622 50.05689 Alpha virt. eigenvalues -- 50.08137 50.09275 50.12082 134.86113 714.25630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.393270 0.178374 0.178159 0.178590 0.178374 0.126237 2 C 0.178374 5.195208 -0.016998 -0.016892 -0.025894 -0.003008 3 C 0.178159 -0.016998 5.195679 -0.026022 -0.016998 -0.002691 4 C 0.178590 -0.016892 -0.026022 5.196421 -0.016892 -0.003073 5 C 0.178374 -0.025894 -0.016998 -0.016892 5.195208 -0.003008 6 C 0.126237 -0.003008 -0.002691 -0.003073 -0.003008 5.287256 7 O -0.011972 0.607683 -0.002069 -0.002181 0.000189 -0.001244 8 O -0.011967 -0.002168 0.607602 0.000193 -0.002168 -0.001330 9 O -0.007391 -0.002080 -0.002001 -0.002134 -0.002080 0.589552 10 O -0.011972 0.000189 -0.002069 -0.002181 0.607683 -0.001244 11 O -0.012054 -0.002078 0.000188 0.606323 -0.002078 -0.001105 12 C 0.203567 -0.020668 -0.027766 -0.015047 -0.020668 -0.022078 13 H -0.011016 -0.012381 -0.006148 0.001462 0.002589 0.000672 14 H -0.011016 0.002589 -0.006148 0.001462 -0.012381 0.000672 15 H -0.010641 -0.001071 0.002894 -0.015663 -0.001071 0.000615 7 8 9 10 11 12 1 Mn -0.011972 -0.011967 -0.007391 -0.011972 -0.012054 0.203567 2 C 0.607683 -0.002168 -0.002080 0.000189 -0.002078 -0.020668 3 C -0.002069 0.607602 -0.002001 -0.002069 0.000188 -0.027766 4 C -0.002181 0.000193 -0.002134 -0.002181 0.606323 -0.015047 5 C 0.000189 -0.002168 -0.002080 0.607683 -0.002078 -0.020668 6 C -0.001244 -0.001330 0.589552 -0.001244 -0.001105 -0.022078 7 O 7.576844 0.000078 0.000032 0.000000 0.000078 -0.004978 8 O 0.000078 7.577293 0.000032 0.000078 0.000000 -0.004139 9 O 0.000032 0.000032 7.617622 0.000032 0.000031 0.000047 10 O 0.000000 0.000078 0.000032 7.576844 0.000078 -0.004978 11 O 0.000078 0.000000 0.000031 0.000078 7.578612 -0.005826 12 C -0.004978 -0.004139 0.000047 -0.004978 -0.005826 5.478418 13 H 0.003539 0.001418 -0.000003 -0.000062 -0.000013 0.376355 14 H -0.000062 0.001418 -0.000003 0.003539 -0.000013 0.376355 15 H 0.000266 -0.000082 -0.000003 0.000266 0.005095 0.370939 13 14 15 1 Mn -0.011016 -0.011016 -0.010641 2 C -0.012381 0.002589 -0.001071 3 C -0.006148 -0.006148 0.002894 4 C 0.001462 0.001462 -0.015663 5 C 0.002589 -0.012381 -0.001071 6 C 0.000672 0.000672 0.000615 7 O 0.003539 -0.000062 0.000266 8 O 0.001418 0.001418 -0.000082 9 O -0.000003 -0.000003 -0.000003 10 O -0.000062 0.003539 0.000266 11 O -0.000013 -0.000013 0.005095 12 C 0.376355 0.376355 0.370939 13 H 0.579186 -0.031430 -0.027747 14 H -0.031430 0.579186 -0.027747 15 H -0.027747 -0.027747 0.577667 Mulliken atomic charges: 1 1 Mn 0.651458 2 C 0.119195 3 C 0.124389 4 C 0.115633 5 C 0.119195 6 C 0.033777 7 O -0.166202 8 O -0.166257 9 O -0.191652 10 O -0.166202 11 O -0.167238 12 C -0.679534 13 H 0.123578 14 H 0.123578 15 H 0.126284 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.651458 2 C 0.119195 3 C 0.124389 4 C 0.115633 5 C 0.119195 6 C 0.033777 7 O -0.166202 8 O -0.166257 9 O -0.191652 10 O -0.166202 11 O -0.167238 12 C -0.306095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1992.6729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 0.5004 Z= 0.0000 Tot= 0.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5216 YY= -81.0572 ZZ= -78.5217 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8453 YY= -1.6903 ZZ= 0.8451 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4658 YYY= -1.2733 ZZZ= 0.0000 XYY= 0.1899 XXY= 7.1667 XXZ= 0.0000 XZZ= -0.5209 YZZ= 7.0774 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.7076 YYYY= -813.5639 ZZZZ= -931.3551 XXXY= -3.1886 XXXZ= 0.0000 YYYX= -2.9227 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.7267 XXZZ= -265.5400 YYZZ= -251.8780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8423 N-N= 9.391926353160D+02 E-N=-6.037520864983D+03 KE= 1.755107448481D+03 Symmetry A' KE= 1.482047988906D+03 Symmetry A" KE= 2.730594595746D+02 1\1\GINC-CX1-15-34-2\FOpt\RwB97XD\6-311G(d,p)\C6H3Mn1O5\RZEPA\04-Nov-2 012\0\\# opt(calcfc,cartesian) freq wb97xd/6-311g(d,p) scrf=(cpcm,solv ent=dibutylether) # integral=grid=ultrafine scf=(fermi,maxcycles=512,v shift=400)\\Title Card Required\\0,1\Mn,-0.0192280094,-0.0031282022,0. \C,0.16017912,-0.0023499692,-1.8429167928\C,0.1199797718,1.8445604669, 0.\C,0.2094447999,-1.8389266461,0.\C,0.16017912,-0.0023499692,1.842916 7928\C,-1.8390601321,-0.0487123335,0.\O,0.3368627585,0.0016941863,-2.9 643400911\O,0.2743642333,2.9692110432,0.\O,-2.9788332655,-0.0733808002 ,0.\O,0.3368627585,0.0016941863,2.9643400911\O,0.4201204948,-2.9545984 461,0.\C,2.1444890962,0.0909123179,0.\H,2.5195020961,0.6174207473,-0.8 805221477\H,2.5195020961,0.6174207473,0.8805221477\H,2.5888666919,-0.9 063354586,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=-1757.5415037\RMS D=5.767e-09\RMSF=4.318e-05\Dipole=-0.1969889,0.0023226,0.\Quadrupole=- 1.254756,0.6264591,0.6282969,-0.0647019,0.,0.\PG=CS [SG(C4H1Mn1O3),X(C 2H2O2)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 2 hours 37 minutes 13.1 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 4 11:04:18 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=106,74=-58,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,7=512,10=400,22=13,53=106,98=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=2,18=1,28=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: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Mn -0.019228009367 -0.003128202245 0.000000000000 C 0.160179120000 -0.002349969189 -1.842916792782 C 0.119979771772 1.844560466907 0.000000000000 C 0.209444799870 -1.838926646104 0.000000000000 C 0.160179120000 -0.002349969190 1.842916792782 C -1.839060132082 -0.048712333545 0.000000000000 O 0.336862758504 0.001694186327 -2.964340091109 O 0.274364233286 2.969211043205 0.000000000001 O -2.978833265536 -0.073380800246 0.000000000000 O 0.336862758504 0.001694186326 2.964340091109 O 0.420120494788 -2.954598446058 -0.000000000001 C 2.144489096152 0.090912317936 0.000000000000 H 2.519502096098 0.617420747258 -0.880522147667 H 2.519502096098 0.617420747257 0.880522147668 H 2.588866691912 -0.906335458642 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 25 0 -0.019228 -0.003128 0.000000 2 6 0 0.160179 -0.002350 -1.842917 3 6 0 0.119980 1.844560 0.000000 4 6 0 0.209445 -1.838927 0.000000 5 6 0 0.160179 -0.002350 1.842917 6 6 0 -1.839060 -0.048712 0.000000 7 8 0 0.336863 0.001694 -2.964340 8 8 0 0.274364 2.969211 0.000000 9 8 0 -2.978833 -0.073381 0.000000 10 8 0 0.336863 0.001694 2.964340 11 8 0 0.420120 -2.954598 0.000000 12 6 0 2.144489 0.090912 0.000000 13 1 0 2.519502 0.617421 -0.880522 14 1 0 2.519502 0.617421 0.880522 15 1 0 2.588867 -0.906335 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.851629 0.000000 3 C 1.852925 2.609413 0.000000 4 C 1.849986 2.602265 3.684573 0.000000 5 C 1.851629 3.685834 2.609413 2.602265 0.000000 6 C 1.820403 2.719458 2.724393 2.720522 2.719458 7 O 2.985655 1.135264 3.497214 3.491623 4.810504 8 O 2.986804 3.498508 1.135198 4.808576 3.498508 9 O 2.960439 3.640712 3.644330 3.644485 3.640712 10 O 2.985655 4.810504 3.497214 3.491623 1.135264 11 O 2.983991 3.489940 4.808535 1.135389 3.489940 12 C 2.165760 2.709710 2.678417 2.732888 2.709710 13 H 2.757816 2.622351 2.835295 3.485015 3.656178 14 H 2.757816 3.656178 2.835295 3.485015 2.622351 15 H 2.760062 3.179946 3.696327 2.555655 3.179946 6 7 8 9 10 6 C 0.000000 7 O 3.677566 0.000000 8 O 3.684349 4.194922 0.000000 9 O 1.140040 4.448234 4.454285 0.000000 10 O 3.677566 5.928680 4.194922 4.448234 0.000000 11 O 3.680770 4.187351 5.925602 4.455817 4.187351 12 C 3.985995 3.473152 3.432488 5.125956 3.473152 13 H 4.496234 3.079826 3.368513 5.611080 4.463855 14 H 4.496234 4.463855 3.368513 5.611080 3.079826 15 H 4.510217 3.831886 4.514065 5.629662 3.831886 11 12 13 14 15 11 O 0.000000 12 C 3.499798 0.000000 13 H 4.235805 1.092321 0.000000 14 H 4.235805 1.092321 1.761044 0.000000 15 H 2.983093 1.091776 1.761239 1.761239 0.000000 Stoichiometry C6H3MnO5 Framework group CS[SG(C4HMnO3),X(C2H2O2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.003324 0.019246 0.000000 2 6 0 0.006651 -0.160132 1.842917 3 6 0 -1.840695 -0.162206 0.000000 4 6 0 1.843874 -0.167358 0.000000 5 6 0 0.006651 -0.160132 -1.842917 6 6 0 0.007252 1.839645 0.000000 7 8 0 0.006651 -0.336862 2.964340 8 8 0 -2.961519 -0.342286 0.000000 9 8 0 0.005833 2.979684 0.000000 10 8 0 0.006651 -0.336862 -2.964340 11 8 0 2.964075 -0.352448 0.000000 12 6 0 -0.041179 -2.146056 0.000000 13 1 0 -0.558968 -2.533019 0.880522 14 1 0 -0.558968 -2.533019 -0.880522 15 1 0 0.965976 -2.567497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8024082 0.8020220 0.6941486 Standard basis: 6-311G(d,p) (5D, 7F) There are 170 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 262 basis functions, 457 primitive gaussians, 279 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 939.2029812308 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 939.1926353160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.480 1.100 0.003324 0.019246 0.000000 2 C 2 1.925 1.100 0.006651 -0.160132 1.842917 3 C 3 1.925 1.100 -1.840695 -0.162206 0.000000 4 C 4 1.925 1.100 1.843874 -0.167358 0.000000 5 C 5 1.925 1.100 0.006651 -0.160132 -1.842917 6 C 6 1.925 1.100 0.007252 1.839645 0.000000 7 O 7 1.750 1.100 0.006651 -0.336862 2.964340 8 O 8 1.750 1.100 -2.961519 -0.342286 0.000000 9 O 9 1.750 1.100 0.005833 2.979684 0.000000 10 O 10 1.750 1.100 0.006651 -0.336862 -2.964340 11 O 11 1.750 1.100 2.964075 -0.352448 0.000000 12 C 12 1.925 1.100 -0.041179 -2.146056 0.000000 13 H 13 1.443 1.100 -0.558968 -2.533019 0.880522 14 H 14 1.443 1.100 -0.558968 -2.533019 -0.880522 15 H 15 1.443 1.100 0.965976 -2.567497 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 262 RedAO= T NBF= 170 92 NBsUse= 262 1.00D-06 NBFU= 170 92 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00387 SCF Done: E(RwB97XD) = -1757.54150369 A.U. after 1 cycles Convg = 0.1889D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 262 NBasis= 262 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 262 NOA= 52 NOB= 52 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.11471850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.0473, EpsInf= 1.9578) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 39 vectors produced by pass 0 Test12= 2.80D-14 2.56D-09 XBig12= 6.18D+01 4.05D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 2.80D-14 2.56D-09 XBig12= 7.66D+00 6.26D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 2.80D-14 2.56D-09 XBig12= 6.41D-01 1.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 2.80D-14 2.56D-09 XBig12= 2.31D-02 3.28D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 2.80D-14 2.56D-09 XBig12= 5.06D-04 4.55D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 2.80D-14 2.56D-09 XBig12= 5.68D-06 4.35D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 2.80D-14 2.56D-09 XBig12= 6.58D-08 4.78D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 37 vectors produced by pass 7 Test12= 2.80D-14 2.56D-09 XBig12= 5.67D-10 3.35D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 8 Test12= 2.80D-14 2.56D-09 XBig12= 4.19D-12 3.45D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 9 Test12= 2.80D-14 2.56D-09 XBig12= 3.89D-14 2.81D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 10 Test12= 2.80D-14 2.56D-09 XBig12= 3.67D-16 2.80D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 332 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 126.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -235.68574 -27.46580 -23.53539 -23.53539 -23.53019 Alpha occ. eigenvalues -- -19.34284 -19.34272 -19.34271 -19.34249 -19.32856 Alpha occ. eigenvalues -- -10.42150 -10.42130 -10.42129 -10.42104 -10.41063 Alpha occ. eigenvalues -- -10.26561 -3.27714 -2.13600 -2.13600 -2.12253 Alpha occ. eigenvalues -- -1.26511 -1.26431 -1.26426 -1.26371 -1.24994 Alpha occ. eigenvalues -- -0.77089 -0.70803 -0.67421 -0.67417 -0.66853 Alpha occ. eigenvalues -- -0.66420 -0.60323 -0.58776 -0.57791 -0.57788 Alpha occ. eigenvalues -- -0.57615 -0.57611 -0.57176 -0.56143 -0.55361 Alpha occ. eigenvalues -- -0.55255 -0.55250 -0.54530 -0.53077 -0.51657 Alpha occ. eigenvalues -- -0.51651 -0.45654 -0.45640 -0.35155 -0.34591 Alpha occ. eigenvalues -- -0.33694 -0.33682 Alpha virt. eigenvalues -- 0.03642 0.03670 0.03677 0.05047 0.05197 Alpha virt. eigenvalues -- 0.06511 0.06530 0.08342 0.08394 0.08624 Alpha virt. eigenvalues -- 0.09452 0.10931 0.11532 0.18356 0.20332 Alpha virt. eigenvalues -- 0.20628 0.28270 0.28300 0.32019 0.38007 Alpha virt. eigenvalues -- 0.41627 0.42052 0.42550 0.48256 0.48681 Alpha virt. eigenvalues -- 0.49530 0.49725 0.54185 0.54224 0.55195 Alpha virt. eigenvalues -- 0.56860 0.62318 0.62572 0.64652 0.66425 Alpha virt. eigenvalues -- 0.66867 0.69343 0.69359 0.70033 0.72277 Alpha virt. eigenvalues -- 0.72712 0.73584 0.73957 0.74720 0.74802 Alpha virt. eigenvalues -- 0.75634 0.77948 0.78462 0.78577 0.79518 Alpha virt. eigenvalues -- 0.80088 0.87462 0.89045 0.89272 0.90812 Alpha virt. eigenvalues -- 0.91180 0.94871 0.95702 0.98301 1.02126 Alpha virt. eigenvalues -- 1.03655 1.06697 1.08124 1.09039 1.09723 Alpha virt. eigenvalues -- 1.11217 1.12133 1.24149 1.27015 1.27662 Alpha virt. eigenvalues -- 1.32822 1.33390 1.33768 1.34001 1.35035 Alpha virt. eigenvalues -- 1.35520 1.40966 1.40970 1.42255 1.45855 Alpha virt. eigenvalues -- 1.46095 1.47566 1.49099 1.51238 1.52654 Alpha virt. eigenvalues -- 1.52854 1.55295 1.57102 1.59223 1.59687 Alpha virt. eigenvalues -- 1.60373 1.60748 1.62843 1.63102 1.69304 Alpha virt. eigenvalues -- 1.69384 1.72253 1.73028 1.80026 1.82365 Alpha virt. eigenvalues -- 1.84199 1.92712 1.94036 1.94436 1.95911 Alpha virt. eigenvalues -- 2.16104 2.29338 2.29874 2.40012 2.45110 Alpha virt. eigenvalues -- 2.45267 2.48720 2.53836 2.55486 2.58241 Alpha virt. eigenvalues -- 2.60588 2.62542 2.63204 2.66916 2.67668 Alpha virt. eigenvalues -- 2.70396 2.74355 2.74912 2.75372 2.75883 Alpha virt. eigenvalues -- 2.80445 2.80878 2.85885 2.86274 2.86714 Alpha virt. eigenvalues -- 2.86916 2.87070 2.87464 2.87645 2.88009 Alpha virt. eigenvalues -- 2.88444 2.88502 2.89649 2.92310 2.93164 Alpha virt. eigenvalues -- 2.97235 2.98409 3.00519 3.12106 3.17225 Alpha virt. eigenvalues -- 3.17230 3.26330 3.41185 3.41786 3.42412 Alpha virt. eigenvalues -- 3.43220 3.43362 3.44251 3.44352 3.44680 Alpha virt. eigenvalues -- 3.48250 3.48263 3.48822 3.51354 3.52163 Alpha virt. eigenvalues -- 3.54523 3.54746 3.74010 3.76386 3.76443 Alpha virt. eigenvalues -- 3.76484 3.77604 3.85619 3.86424 3.92050 Alpha virt. eigenvalues -- 4.93320 4.94139 4.94208 4.98500 4.98589 Alpha virt. eigenvalues -- 4.99221 4.99506 5.03451 5.03452 5.05727 Alpha virt. eigenvalues -- 5.56247 5.57197 5.59595 5.60244 5.63399 Alpha virt. eigenvalues -- 5.64079 5.64361 5.65156 6.04141 6.15310 Alpha virt. eigenvalues -- 7.79193 7.84842 7.84868 23.84169 23.92144 Alpha virt. eigenvalues -- 23.92289 24.02962 24.04818 24.07241 24.26447 Alpha virt. eigenvalues -- 31.17406 31.22183 31.22204 50.05622 50.05689 Alpha virt. eigenvalues -- 50.08137 50.09275 50.12082 134.86113 714.25630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.393269 0.178374 0.178159 0.178590 0.178374 0.126237 2 C 0.178374 5.195208 -0.016998 -0.016892 -0.025894 -0.003008 3 C 0.178159 -0.016998 5.195679 -0.026022 -0.016998 -0.002691 4 C 0.178590 -0.016892 -0.026022 5.196421 -0.016892 -0.003073 5 C 0.178374 -0.025894 -0.016998 -0.016892 5.195208 -0.003008 6 C 0.126237 -0.003008 -0.002691 -0.003073 -0.003008 5.287256 7 O -0.011972 0.607683 -0.002069 -0.002181 0.000189 -0.001244 8 O -0.011967 -0.002168 0.607602 0.000193 -0.002168 -0.001330 9 O -0.007391 -0.002080 -0.002001 -0.002134 -0.002080 0.589552 10 O -0.011972 0.000189 -0.002069 -0.002181 0.607683 -0.001244 11 O -0.012054 -0.002078 0.000188 0.606323 -0.002078 -0.001105 12 C 0.203567 -0.020668 -0.027766 -0.015047 -0.020668 -0.022078 13 H -0.011016 -0.012381 -0.006148 0.001462 0.002589 0.000672 14 H -0.011016 0.002589 -0.006148 0.001462 -0.012381 0.000672 15 H -0.010641 -0.001071 0.002894 -0.015663 -0.001071 0.000615 7 8 9 10 11 12 1 Mn -0.011972 -0.011967 -0.007391 -0.011972 -0.012054 0.203567 2 C 0.607683 -0.002168 -0.002080 0.000189 -0.002078 -0.020668 3 C -0.002069 0.607602 -0.002001 -0.002069 0.000188 -0.027766 4 C -0.002181 0.000193 -0.002134 -0.002181 0.606323 -0.015047 5 C 0.000189 -0.002168 -0.002080 0.607683 -0.002078 -0.020668 6 C -0.001244 -0.001330 0.589552 -0.001244 -0.001105 -0.022078 7 O 7.576844 0.000078 0.000032 0.000000 0.000078 -0.004978 8 O 0.000078 7.577293 0.000032 0.000078 0.000000 -0.004139 9 O 0.000032 0.000032 7.617622 0.000032 0.000031 0.000047 10 O 0.000000 0.000078 0.000032 7.576844 0.000078 -0.004978 11 O 0.000078 0.000000 0.000031 0.000078 7.578612 -0.005826 12 C -0.004978 -0.004139 0.000047 -0.004978 -0.005826 5.478418 13 H 0.003539 0.001418 -0.000003 -0.000062 -0.000013 0.376355 14 H -0.000062 0.001418 -0.000003 0.003539 -0.000013 0.376355 15 H 0.000266 -0.000082 -0.000003 0.000266 0.005095 0.370939 13 14 15 1 Mn -0.011016 -0.011016 -0.010641 2 C -0.012381 0.002589 -0.001071 3 C -0.006148 -0.006148 0.002894 4 C 0.001462 0.001462 -0.015663 5 C 0.002589 -0.012381 -0.001071 6 C 0.000672 0.000672 0.000615 7 O 0.003539 -0.000062 0.000266 8 O 0.001418 0.001418 -0.000082 9 O -0.000003 -0.000003 -0.000003 10 O -0.000062 0.003539 0.000266 11 O -0.000013 -0.000013 0.005095 12 C 0.376355 0.376355 0.370939 13 H 0.579186 -0.031430 -0.027747 14 H -0.031430 0.579186 -0.027747 15 H -0.027747 -0.027747 0.577667 Mulliken atomic charges: 1 1 Mn 0.651459 2 C 0.119195 3 C 0.124389 4 C 0.115633 5 C 0.119195 6 C 0.033777 7 O -0.166202 8 O -0.166257 9 O -0.191652 10 O -0.166202 11 O -0.167238 12 C -0.679534 13 H 0.123578 14 H 0.123578 15 H 0.126284 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.651459 2 C 0.119195 3 C 0.124389 4 C 0.115633 5 C 0.119195 6 C 0.033777 7 O -0.166202 8 O -0.166257 9 O -0.191652 10 O -0.166202 11 O -0.167238 12 C -0.306095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn -2.887067 2 C 1.504430 3 C 1.499455 4 C 1.510965 5 C 1.504430 6 C 1.588020 7 O -0.902480 8 O -0.899305 9 O -1.007300 10 O -0.902480 11 O -0.905472 12 C 0.085851 13 H -0.063173 14 H -0.063173 15 H -0.062699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn -2.887067 2 C 1.504430 3 C 1.499455 4 C 1.510965 5 C 1.504430 6 C 1.588020 7 O -0.902480 8 O -0.899305 9 O -1.007300 10 O -0.902480 11 O -0.905472 12 C -0.103195 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1992.6729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 0.5004 Z= 0.0000 Tot= 0.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5216 YY= -81.0572 ZZ= -78.5217 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8453 YY= -1.6903 ZZ= 0.8451 XY= -0.0290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4658 YYY= -1.2733 ZZZ= 0.0000 XYY= 0.1899 XXY= 7.1667 XXZ= 0.0000 XZZ= -0.5209 YZZ= 7.0774 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.7076 YYYY= -813.5639 ZZZZ= -931.3551 XXXY= -3.1886 XXXZ= 0.0000 YYYX= -2.9227 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.7267 XXZZ= -265.5400 YYZZ= -251.8780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8423 N-N= 9.391926353160D+02 E-N=-6.037520857310D+03 KE= 1.755107446347D+03 Symmetry A' KE= 1.482047987079D+03 Symmetry A" KE= 2.730594592680D+02 Exact polarizability: 126.703 0.717 126.813 0.000 0.000 126.783 Approx polarizability: 131.911 0.441 119.369 0.000 0.000 131.990 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -9.2296 -0.0032 -0.0022 0.0027 1.9586 4.2455 Low frequencies --- 22.5007 55.3872 83.1297 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 22.4494 55.3872 83.1288 Red. masses -- 1.0643 15.2327 13.3101 Frc consts -- 0.0003 0.0275 0.0542 IR Inten -- 0.0598 0.0010 0.0103 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.21 0.03 0.16 0.00 0.00 3 6 0.00 0.00 0.01 0.03 -0.21 0.00 -0.05 0.09 0.00 4 6 0.00 0.00 0.01 -0.03 -0.21 0.00 -0.05 -0.09 0.00 5 6 0.01 -0.01 0.00 0.00 0.21 -0.03 0.16 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 7 8 -0.01 0.01 0.00 0.00 0.45 0.07 0.45 0.00 0.00 8 8 0.00 0.00 0.01 0.07 -0.46 0.00 -0.07 0.21 0.00 9 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.46 0.00 0.00 10 8 0.01 -0.01 0.00 0.00 0.45 -0.07 0.45 0.00 0.00 11 8 0.00 0.00 0.02 -0.07 -0.44 0.00 -0.07 -0.22 0.00 12 6 0.00 0.00 -0.06 -0.02 0.00 0.00 -0.18 0.01 0.00 13 1 0.49 -0.04 0.22 -0.03 0.01 0.00 -0.21 0.05 0.00 14 1 -0.49 0.04 0.22 -0.03 0.01 0.00 -0.21 0.05 0.00 15 1 0.00 0.00 -0.64 -0.03 -0.02 0.00 -0.21 -0.07 0.00 4 5 6 A" A" A' Frequencies -- 83.7943 101.3803 105.3712 Red. masses -- 12.5186 15.2965 12.5966 Frc consts -- 0.0518 0.0926 0.0824 IR Inten -- 0.0057 0.0025 0.5442 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.04 0.00 0.00 0.01 0.13 -0.05 0.00 2 6 0.00 -0.09 -0.05 0.16 0.00 0.01 -0.03 0.00 0.01 3 6 0.00 0.00 0.15 0.00 0.00 -0.16 0.14 0.09 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.16 0.15 -0.10 0.00 5 6 0.00 0.09 -0.05 -0.16 0.00 0.01 -0.03 0.00 -0.01 6 6 0.00 0.00 -0.19 0.00 0.00 -0.01 -0.09 -0.05 0.00 7 8 0.00 -0.22 -0.07 0.47 -0.01 0.00 -0.29 0.08 0.02 8 8 0.00 0.00 0.43 0.00 0.00 -0.47 0.10 0.35 0.00 9 8 0.00 0.00 -0.45 0.00 0.00 -0.02 -0.46 -0.05 0.00 10 8 0.00 0.22 -0.07 -0.47 0.01 0.00 -0.29 0.08 -0.02 11 8 0.00 0.00 0.42 0.00 0.00 0.46 0.13 -0.22 0.00 12 6 0.00 0.00 -0.15 0.00 0.00 0.00 0.26 -0.05 0.00 13 1 -0.17 -0.05 -0.27 0.07 0.00 0.04 0.28 -0.07 0.00 14 1 0.17 0.05 -0.27 -0.07 0.00 0.04 0.28 -0.07 0.00 15 1 0.00 0.00 0.02 0.00 0.00 -0.08 0.28 -0.01 0.00 7 8 9 A" A' A' Frequencies -- 106.2123 112.1585 147.2380 Red. masses -- 12.2858 15.6227 4.2441 Frc consts -- 0.0817 0.1158 0.0542 IR Inten -- 0.6165 0.1879 2.5456 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.14 0.04 0.23 0.00 0.06 -0.01 0.00 2 6 0.01 0.09 -0.16 0.00 0.01 -0.03 0.02 -0.01 0.00 3 6 0.00 0.00 0.02 0.08 0.03 0.00 0.08 0.02 0.00 4 6 0.00 0.00 0.03 0.02 -0.02 0.00 0.09 -0.01 0.00 5 6 -0.01 -0.09 -0.16 0.00 0.01 0.03 0.02 -0.01 0.00 6 6 0.00 0.00 0.09 -0.01 0.26 0.00 0.05 -0.01 0.00 7 8 0.02 0.27 -0.13 -0.09 -0.37 -0.09 -0.06 0.01 0.00 8 8 0.00 0.00 0.30 0.14 -0.32 0.00 0.10 -0.08 0.00 9 8 0.00 0.00 0.46 -0.13 0.26 0.00 -0.11 -0.01 0.00 10 8 -0.02 -0.27 -0.13 -0.09 -0.37 0.09 -0.06 0.01 0.00 11 8 0.00 0.00 0.32 -0.05 -0.42 0.00 0.11 0.13 0.00 12 6 0.00 0.00 -0.23 0.00 0.21 0.00 -0.41 0.00 0.00 13 1 -0.15 -0.02 -0.33 0.00 0.22 0.00 -0.48 0.10 0.00 14 1 0.15 0.02 -0.33 0.00 0.22 0.00 -0.48 0.10 0.00 15 1 0.00 0.00 -0.06 0.00 0.20 0.00 -0.48 -0.18 0.00 10 11 12 A" A" A' Frequencies -- 150.3849 370.3089 391.6761 Red. masses -- 3.6646 12.7114 13.9241 Frc consts -- 0.0488 1.0270 1.2585 IR Inten -- 2.6532 0.0303 0.2408 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.00 0.02 -0.08 -0.45 0.02 0.00 -0.01 0.01 -0.34 3 6 0.00 0.00 -0.02 0.00 0.00 -0.45 0.34 0.02 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.46 -0.33 0.01 0.00 5 6 0.00 -0.02 -0.08 0.45 -0.02 0.00 -0.01 0.01 0.34 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 -0.01 -0.08 0.00 7 8 -0.01 -0.10 -0.09 0.21 -0.01 0.00 0.00 0.06 -0.35 8 8 0.00 0.00 0.05 0.00 0.00 0.21 0.35 0.06 0.00 9 8 0.00 0.00 0.10 0.00 0.00 0.01 0.00 -0.09 0.00 10 8 0.01 0.10 -0.09 -0.21 0.01 0.00 0.00 0.06 0.35 11 8 0.00 0.00 0.06 0.00 0.00 -0.21 -0.33 0.06 0.00 12 6 0.00 0.00 0.37 0.00 0.00 0.00 0.00 -0.10 0.00 13 1 0.21 0.14 0.56 0.00 -0.01 0.00 0.00 -0.06 0.01 14 1 -0.21 -0.14 0.56 0.00 0.01 0.00 0.00 -0.06 -0.01 15 1 0.00 0.00 0.20 0.00 0.00 0.00 0.01 -0.05 0.00 13 14 15 A' A" A' Frequencies -- 401.7687 434.3440 434.6313 Red. masses -- 14.0455 15.1053 14.7870 Frc consts -- 1.3358 1.6790 1.6458 IR Inten -- 0.0594 50.1897 50.5272 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 0.00 0.00 0.23 0.22 0.00 0.00 2 6 -0.01 0.00 0.34 -0.01 -0.19 -0.36 0.19 0.01 0.00 3 6 0.36 0.00 0.00 0.00 0.00 0.18 -0.34 0.19 0.00 4 6 -0.34 0.01 0.00 0.00 0.00 0.19 -0.38 -0.17 0.00 5 6 -0.01 0.00 -0.34 0.01 0.19 -0.36 0.19 0.01 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.49 0.48 -0.06 0.00 7 8 0.00 -0.07 0.35 0.00 0.13 -0.31 -0.07 0.00 0.00 8 8 0.37 0.07 0.00 0.00 0.00 -0.06 -0.29 -0.13 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.19 -0.19 -0.06 0.00 10 8 0.00 -0.07 -0.35 0.00 -0.13 -0.31 -0.07 0.00 0.00 11 8 -0.34 0.07 0.00 0.00 0.00 -0.07 -0.33 0.13 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.08 0.08 0.10 0.00 13 1 0.00 0.00 0.00 0.00 -0.05 0.06 0.06 0.12 0.00 14 1 0.00 0.00 0.00 0.00 0.05 0.06 0.06 0.12 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.03 0.00 16 17 18 A' A' A" Frequencies -- 443.2098 451.0207 451.0458 Red. masses -- 6.3990 11.3235 11.3789 Frc consts -- 0.7406 1.3571 1.3639 IR Inten -- 8.6761 31.9280 32.1899 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 -0.14 0.01 0.00 0.00 0.00 0.14 2 6 -0.03 -0.04 -0.01 -0.22 0.03 0.01 0.01 0.48 -0.07 3 6 -0.01 0.08 0.00 0.06 0.48 0.00 0.00 0.00 0.24 4 6 -0.02 -0.16 0.00 0.08 -0.43 0.00 0.00 0.00 0.20 5 6 -0.03 -0.04 0.01 -0.22 0.03 -0.01 -0.01 -0.48 -0.07 6 6 0.11 0.28 0.00 0.27 -0.12 0.00 0.00 0.00 -0.30 7 8 0.01 0.02 0.01 0.08 -0.01 0.00 0.00 -0.15 -0.16 8 8 0.00 -0.02 0.00 0.16 -0.15 0.00 0.00 0.00 -0.09 9 8 -0.04 0.29 0.00 -0.12 -0.13 0.00 0.00 0.00 0.13 10 8 0.01 0.02 -0.01 0.08 -0.01 0.00 0.00 0.15 -0.16 11 8 0.02 0.06 0.00 0.17 0.13 0.00 0.00 0.00 -0.08 12 6 0.02 -0.49 0.00 0.13 0.17 0.00 0.00 0.00 -0.13 13 1 0.03 -0.44 0.02 0.20 0.07 -0.01 -0.11 -0.11 -0.25 14 1 0.03 -0.44 -0.02 0.20 0.07 0.01 0.11 0.11 -0.25 15 1 0.06 -0.40 0.00 0.17 0.26 0.00 0.00 0.00 -0.09 19 20 21 A' A' A" Frequencies -- 516.2410 524.0762 565.9622 Red. masses -- 9.7481 12.2140 11.0630 Frc consts -- 1.5306 1.9765 2.0878 IR Inten -- 0.5279 0.0866 0.4186 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.21 0.05 0.00 0.46 0.04 -0.24 -0.30 -0.04 3 6 -0.05 0.17 0.00 0.04 -0.47 0.00 0.00 0.00 0.52 4 6 0.05 0.21 0.00 -0.05 -0.47 0.00 0.00 0.00 0.05 5 6 0.00 0.21 -0.05 0.00 0.46 -0.04 0.24 0.30 -0.04 6 6 0.00 -0.30 0.00 -0.01 0.01 0.00 0.00 0.00 -0.51 7 8 0.00 -0.07 0.01 0.00 -0.15 -0.06 0.06 0.08 0.02 8 8 -0.02 -0.05 0.00 -0.06 0.16 0.00 0.00 0.00 -0.15 9 8 0.00 -0.33 0.00 0.00 0.01 0.00 0.00 0.00 0.14 10 8 0.00 -0.07 -0.01 0.00 -0.15 0.06 -0.06 -0.08 0.02 11 8 0.00 -0.07 0.00 0.06 0.16 0.00 0.00 0.00 -0.03 12 6 -0.02 -0.45 0.00 0.01 0.01 0.00 0.00 0.00 0.05 13 1 -0.03 -0.35 0.03 -0.01 0.07 0.02 0.01 -0.23 -0.05 14 1 -0.03 -0.35 -0.03 -0.01 0.07 -0.02 -0.01 0.23 -0.05 15 1 0.03 -0.34 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.05 22 23 24 A' A" A" Frequencies -- 566.5836 569.1441 670.4669 Red. masses -- 11.0544 12.1349 10.8226 Frc consts -- 2.0908 2.3160 2.8664 IR Inten -- 0.6634 0.1582 267.1349 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 2 6 -0.33 0.00 0.00 0.41 -0.19 -0.03 0.00 -0.09 -0.08 3 6 0.06 -0.36 0.00 0.00 0.00 -0.24 0.00 0.00 -0.45 4 6 0.05 0.33 0.00 0.00 0.00 0.59 0.00 0.00 -0.44 5 6 -0.33 0.00 0.00 -0.41 0.19 -0.03 0.00 0.09 -0.08 6 6 0.60 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.36 7 8 0.10 0.00 0.00 -0.11 0.05 0.01 0.00 0.03 -0.05 8 8 -0.02 0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.12 9 8 -0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.09 10 8 0.10 0.00 0.00 0.11 -0.05 0.01 0.00 -0.03 -0.05 11 8 -0.02 -0.10 0.00 0.00 0.00 -0.16 0.00 0.00 0.12 12 6 -0.05 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 13 1 0.05 -0.13 0.00 0.00 -0.07 -0.01 -0.02 -0.37 -0.15 14 1 0.05 -0.13 0.00 0.00 0.07 -0.01 0.02 0.37 -0.15 15 1 0.05 0.27 0.00 0.00 0.00 -0.03 0.00 0.00 -0.18 25 26 27 A' A' A' Frequencies -- 670.5953 690.7906 813.4103 Red. masses -- 10.7641 16.9921 1.1898 Frc consts -- 2.8520 4.7774 0.4638 IR Inten -- 267.3773 300.9114 0.7983 Atom AN X Y Z X Y Z X Y Z 1 25 0.24 0.00 0.00 0.00 0.33 0.00 -0.02 0.00 0.00 2 6 -0.44 0.00 0.00 0.00 -0.44 -0.04 0.01 -0.01 0.00 3 6 -0.08 0.10 0.00 0.04 -0.43 0.00 0.01 -0.01 0.00 4 6 -0.08 -0.08 0.00 -0.05 -0.45 0.00 0.01 0.02 0.00 5 6 -0.44 0.00 0.00 0.00 -0.44 0.04 0.01 -0.01 0.00 6 6 -0.36 0.00 0.00 -0.01 -0.15 0.00 0.04 0.00 0.00 7 8 0.12 0.00 0.00 0.00 0.12 0.05 0.00 0.00 0.00 8 8 -0.04 -0.03 0.00 -0.05 0.11 0.00 0.00 0.00 0.00 9 8 0.09 0.00 0.00 0.00 -0.15 0.00 -0.01 0.00 0.00 10 8 0.12 0.00 0.00 0.00 0.12 -0.05 0.00 0.00 0.00 11 8 -0.05 0.03 0.00 0.05 0.12 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 13 1 -0.16 0.22 -0.02 0.00 0.02 0.01 -0.25 0.38 -0.04 14 1 -0.16 0.22 0.02 0.00 0.02 -0.01 -0.25 0.38 0.04 15 1 -0.15 -0.42 0.00 0.02 0.05 0.00 -0.20 -0.73 0.00 28 29 30 A" A' A" Frequencies -- 814.6059 1261.0534 1474.4509 Red. masses -- 1.1867 1.1454 1.0612 Frc consts -- 0.4640 1.0732 1.3593 IR Inten -- 0.8145 13.0435 2.9588 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 0.00 0.07 13 1 0.06 0.64 0.21 0.09 -0.53 -0.18 -0.38 0.28 -0.06 14 1 -0.06 -0.64 0.21 0.09 -0.53 0.18 0.38 -0.28 -0.06 15 1 0.00 0.00 0.27 -0.23 -0.53 0.00 0.00 0.00 -0.74 31 32 33 A' A' A' Frequencies -- 1476.9867 2103.8785 2115.7461 Red. masses -- 1.0607 13.3760 13.4398 Frc consts -- 1.3633 34.8833 35.4463 IR Inten -- 3.1243 1338.5616 2306.3500 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.15 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.14 0.02 0.00 0.55 0.09 0.00 4 6 0.00 0.00 0.00 -0.17 0.03 0.00 0.56 -0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.15 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.75 0.00 -0.01 0.02 0.00 7 8 0.00 0.00 0.00 0.00 -0.02 0.11 0.00 0.00 0.01 8 8 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.42 -0.07 0.00 9 8 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.12 -0.02 0.00 -0.42 0.07 0.00 12 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.51 -0.15 -0.39 0.00 -0.01 0.00 0.01 0.01 0.00 14 1 -0.51 -0.15 0.39 0.00 -0.01 0.00 0.01 0.01 0.00 15 1 0.17 0.31 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 34 35 36 A" A' A' Frequencies -- 2115.9131 2140.9770 2218.4443 Red. masses -- 13.4396 13.3709 13.1863 Frc consts -- 35.4512 36.1106 38.2359 IR Inten -- 2309.5871 0.9680 97.8590 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.09 0.56 0.00 -0.07 0.40 0.00 0.06 -0.37 3 6 0.00 0.00 0.00 0.41 0.07 0.00 0.37 0.06 0.00 4 6 0.00 0.00 0.00 -0.39 0.07 0.00 -0.37 0.06 0.00 5 6 0.00 0.09 0.56 0.00 -0.07 -0.40 0.00 0.06 0.37 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.31 0.00 7 8 0.00 0.07 -0.42 0.00 0.05 -0.29 0.00 -0.04 0.26 8 8 0.00 0.00 0.00 -0.30 -0.05 0.00 -0.26 -0.04 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 10 8 0.00 -0.07 -0.42 0.00 0.05 0.29 0.00 -0.04 -0.26 11 8 0.00 0.00 0.00 0.28 -0.05 0.00 0.26 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 0.01 0.00 0.01 0.02 -0.04 -0.04 14 1 0.00 0.01 0.01 0.01 0.00 -0.01 0.02 -0.04 0.04 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.05 0.00 37 38 39 A' A" A' Frequencies -- 3042.3712 3127.5874 3131.8689 Red. masses -- 1.0314 1.1037 1.1035 Frc consts -- 5.6248 6.3607 6.3775 IR Inten -- 85.0526 34.3896 33.9133 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 0.00 0.09 0.09 0.00 0.00 13 1 0.28 0.18 -0.48 0.35 0.24 -0.57 -0.17 -0.13 0.33 14 1 0.28 0.18 0.48 -0.35 -0.24 -0.57 -0.17 -0.13 -0.33 15 1 -0.52 0.18 0.00 0.00 0.00 0.02 -0.77 0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 209.93609 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2249.156022250.239072599.93492 X 0.00000 0.99993 -0.01161 Y 0.00000 0.01161 0.99993 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03851 0.03849 0.03331 Rotational constants (GHZ): 0.80241 0.80202 0.69415 Zero-point vibrational energy 209087.3 (Joules/Mol) 49.97306 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.30 79.69 119.60 120.56 145.86 (Kelvin) 151.61 152.82 161.37 211.84 216.37 532.79 563.53 578.05 624.92 625.34 637.68 648.92 648.95 742.75 754.03 814.29 815.19 818.87 964.65 964.84 993.89 1170.31 1172.03 1814.37 2121.40 2125.05 3027.01 3044.08 3044.32 3080.38 3191.84 4377.29 4499.90 4506.06 Zero-point correction= 0.079637 (Hartree/Particle) Thermal correction to Energy= 0.093714 Thermal correction to Enthalpy= 0.094658 Thermal correction to Gibbs Free Energy= 0.036898 Sum of electronic and zero-point Energies= -1757.461867 Sum of electronic and thermal Energies= -1757.447789 Sum of electronic and thermal Enthalpies= -1757.446845 Sum of electronic and thermal Free Energies= -1757.504605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.807 46.759 121.566 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.929 Rotational 0.889 2.981 30.954 Vibrational 57.029 40.797 48.683 Vibration 1 0.593 1.985 6.405 Vibration 2 0.596 1.975 4.615 Vibration 3 0.600 1.961 3.816 Vibration 4 0.601 1.960 3.800 Vibration 5 0.604 1.948 3.428 Vibration 6 0.605 1.945 3.352 Vibration 7 0.605 1.944 3.337 Vibration 8 0.607 1.939 3.231 Vibration 9 0.617 1.906 2.708 Vibration 10 0.618 1.902 2.667 Vibration 11 0.742 1.533 1.079 Vibration 12 0.759 1.488 0.994 Vibration 13 0.767 1.466 0.956 Vibration 14 0.795 1.395 0.845 Vibration 15 0.795 1.395 0.844 Vibration 16 0.803 1.376 0.817 Vibration 17 0.810 1.359 0.793 Vibration 18 0.810 1.359 0.793 Vibration 19 0.871 1.214 0.619 Vibration 20 0.879 1.197 0.601 Vibration 21 0.922 1.105 0.512 Vibration 22 0.922 1.104 0.511 Vibration 23 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.106638D-16 -16.972087 -39.079675 Total V=0 0.455382D+20 19.658376 45.265084 Vib (Bot) 0.686871D-31 -31.163125 -71.755747 Vib (Bot) 1 0.922624D+01 0.965025 2.222051 Vib (Bot) 2 0.373028D+01 0.571741 1.316482 Vib (Bot) 3 0.247618D+01 0.393782 0.906717 Vib (Bot) 4 0.245625D+01 0.390273 0.898636 Vib (Bot) 5 0.202379D+01 0.306166 0.704973 Vib (Bot) 6 0.194559D+01 0.289051 0.665565 Vib (Bot) 7 0.192985D+01 0.285524 0.657442 Vib (Bot) 8 0.182525D+01 0.261322 0.601715 Vib (Bot) 9 0.137824D+01 0.139325 0.320807 Vib (Bot) 10 0.134818D+01 0.129749 0.298758 Vib (Bot) 11 0.491537D+00 -0.308443 -0.710217 Vib (Bot) 12 0.457816D+00 -0.339309 -0.781288 Vib (Bot) 13 0.443054D+00 -0.353543 -0.814063 Vib (Bot) 14 0.399791D+00 -0.398167 -0.916814 Vib (Bot) 15 0.399436D+00 -0.398553 -0.917701 Vib (Bot) 16 0.389045D+00 -0.410000 -0.944060 Vib (Bot) 17 0.379905D+00 -0.420325 -0.967833 Vib (Bot) 18 0.379877D+00 -0.420358 -0.967909 Vib (Bot) 19 0.313748D+00 -0.503419 -1.159166 Vib (Bot) 20 0.306844D+00 -0.513082 -1.181415 Vib (Bot) 21 0.273020D+00 -0.563806 -1.298212 Vib (Bot) 22 0.272554D+00 -0.564548 -1.299920 Vib (Bot) 23 0.270644D+00 -0.567601 -1.306951 Vib (V=0) 0.293318D+06 5.467338 12.589012 Vib (V=0) 1 0.973977D+01 0.988549 2.276218 Vib (V=0) 2 0.426364D+01 0.629780 1.450122 Vib (V=0) 3 0.302616D+01 0.480891 1.107294 Vib (V=0) 4 0.300663D+01 0.478079 1.100818 Vib (V=0) 5 0.258464D+01 0.412400 0.949587 Vib (V=0) 6 0.250881D+01 0.399468 0.919809 Vib (V=0) 7 0.249357D+01 0.396822 0.913715 Vib (V=0) 8 0.239249D+01 0.378851 0.872336 Vib (V=0) 9 0.196613D+01 0.293613 0.676068 Vib (V=0) 10 0.193791D+01 0.287335 0.661612 Vib (V=0) 11 0.120115D+01 0.079597 0.183278 Vib (V=0) 12 0.117793D+01 0.071121 0.163763 Vib (V=0) 13 0.116805D+01 0.067463 0.155340 Vib (V=0) 14 0.114018D+01 0.056974 0.131188 Vib (V=0) 15 0.113996D+01 0.056890 0.130993 Vib (V=0) 16 0.113353D+01 0.054432 0.125334 Vib (V=0) 17 0.112796D+01 0.052292 0.120407 Vib (V=0) 18 0.112794D+01 0.052285 0.120391 Vib (V=0) 19 0.109029D+01 0.037540 0.086440 Vib (V=0) 20 0.108665D+01 0.036088 0.083096 Vib (V=0) 21 0.106968D+01 0.029255 0.067363 Vib (V=0) 22 0.106946D+01 0.029165 0.067155 Vib (V=0) 23 0.106855D+01 0.028795 0.066302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119560D+09 8.077586 18.599329 Rotational 0.129853D+07 6.113452 14.076743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000004347 0.000001426 0.000000000 2 6 -0.000002979 -0.000000748 -0.000090479 3 6 0.000030367 0.000112823 0.000000000 4 6 0.000030478 -0.000089964 0.000000000 5 6 -0.000002979 -0.000000748 0.000090479 6 6 -0.000009472 -0.000001214 0.000000000 7 8 -0.000003073 0.000000070 0.000095549 8 8 -0.000022761 -0.000124702 0.000000000 9 8 0.000003045 -0.000000913 0.000000000 10 8 -0.000003073 0.000000070 -0.000095549 11 8 -0.000019991 0.000099763 0.000000000 12 6 0.000002441 0.000001385 0.000000000 13 1 -0.000002446 0.000000295 0.000000815 14 1 -0.000002446 0.000000295 -0.000000815 15 1 -0.000001459 0.000002163 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124702 RMS 0.000043183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00002 0.00177 0.00284 0.00289 0.00480 Eigenvalues --- 0.00483 0.00605 0.00709 0.00830 0.00832 Eigenvalues --- 0.03507 0.03507 0.04009 0.06671 0.08187 Eigenvalues --- 0.08572 0.09077 0.09086 0.10804 0.10841 Eigenvalues --- 0.12197 0.12202 0.13182 0.13421 0.15096 Eigenvalues --- 0.15298 0.15307 0.15330 0.48236 0.48289 Eigenvalues --- 0.48581 0.53958 0.79193 0.79346 2.28611 Eigenvalues --- 2.32318 2.32358 2.36863 2.53546 Angle between quadratic step and forces= 81.99 degrees. ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-15 for atom 8. TrRot= 0.000030 -0.000018 0.000000 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03634 0.00000 0.00000 -0.00028 -0.00025 -0.03658 Y1 -0.00591 0.00000 0.00000 -0.00003 -0.00005 -0.00596 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.30269 0.00000 0.00000 -0.00006 -0.00003 0.30267 Y2 -0.00444 0.00000 0.00000 -0.00007 -0.00009 -0.00453 Z2 -3.48261 -0.00009 0.00000 0.00004 0.00004 -3.48257 X3 0.22673 0.00003 0.00000 0.00003 0.00009 0.22682 Y3 3.48571 0.00011 0.00000 -0.00012 -0.00014 3.48558 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.39579 0.00003 0.00000 0.00000 0.00000 0.39580 Y4 -3.47507 -0.00009 0.00000 0.00005 0.00002 -3.47504 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.30269 0.00000 0.00000 -0.00006 -0.00003 0.30267 Y5 -0.00444 0.00000 0.00000 -0.00007 -0.00009 -0.00453 Z5 3.48261 0.00009 0.00000 -0.00004 -0.00004 3.48257 X6 -3.47532 -0.00001 0.00000 -0.00031 -0.00028 -3.47560 Y6 -0.09205 0.00000 0.00000 0.00004 0.00005 -0.09200 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.63658 0.00000 0.00000 0.00065 0.00068 0.63726 Y7 0.00320 0.00000 0.00000 -0.00010 -0.00012 0.00308 Z7 -5.60179 0.00010 0.00000 0.00023 0.00023 -5.60157 X8 0.51847 -0.00002 0.00000 0.00022 0.00030 0.51877 Y8 5.61100 -0.00012 0.00000 -0.00024 -0.00026 5.61073 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -5.62918 0.00000 0.00000 -0.00031 -0.00028 -5.62946 Y9 -0.13867 0.00000 0.00000 0.00017 0.00020 -0.13847 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.63658 0.00000 0.00000 0.00065 0.00068 0.63726 Y10 0.00320 0.00000 0.00000 -0.00010 -0.00012 0.00308 Z10 5.60179 -0.00010 0.00000 -0.00023 -0.00023 5.60157 X11 0.79391 -0.00002 0.00000 0.00018 0.00016 0.79407 Y11 -5.58338 0.00010 0.00000 0.00016 0.00013 -5.58325 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.05250 0.00000 0.00000 -0.00028 -0.00025 4.05225 Y12 0.17180 0.00000 0.00000 0.00014 0.00009 0.17189 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 4.76117 0.00000 0.00000 -0.00035 -0.00031 4.76086 Y13 1.16676 0.00000 0.00000 0.00018 0.00013 1.16688 Z13 -1.66395 0.00000 0.00000 0.00000 0.00000 -1.66395 X14 4.76117 0.00000 0.00000 -0.00035 -0.00031 4.76086 Y14 1.16676 0.00000 0.00000 0.00018 0.00013 1.16688 Z14 1.66395 0.00000 0.00000 0.00000 0.00000 1.66395 X15 4.89225 0.00000 0.00000 -0.00019 -0.00017 4.89207 Y15 -1.71273 0.00000 0.00000 0.00019 0.00013 -1.71259 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-2.786032D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 4 11:14:14 2012.