Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/run/10028217/Gau-5949.inp" -scrdir="/home/rzepa/run/10028217/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 5957. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Mar-2017 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3877932.cx1b/chk.chk %rwf=/var/tmp/pbs.3877932.cx1b/rwf ---------------------------------------------------------------------- # opt(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,solv ent=water) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,25=1,30=1,70=2101,71=2,72=1,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=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; 1/5=1,10=4,11=1,18=10,26=3/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,25=1,30=1,70=2105,71=1,72=1,74=-58,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,18=10,26=3/3(-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; ----------- Def2-TZVPPD ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.15134 0.11482 0. C -0.07837 -1.68682 0. O 1.10466 -0.92538 0. O -0.07837 0.73652 1.10529 O -0.07837 0.73652 -1.10529 O 0.01913 -2.9044 0. Mg -0.68119 2.35717 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 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.151341 0.114824 0.000000 2 2 C 0 -0.078371 -1.686817 0.000000 3 3 O 0 1.104661 -0.925384 0.000000 4 4 O 0 -0.078371 0.736517 1.105292 5 5 O 0 -0.078371 0.736517 -1.105292 6 6 O 0 0.019129 -2.904402 0.000000 7 7 Mg 0 -0.681185 2.357165 0.000000 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151341 0.114824 0.000000 2 6 0 -0.078371 -1.686817 0.000000 3 8 0 1.104661 -0.925384 0.000000 4 8 0 -0.078371 0.736517 1.105292 5 8 0 -0.078371 0.736517 -1.105292 6 8 0 0.019129 -2.904402 0.000000 7 12 0 -0.681185 2.357165 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.816226 0.000000 3 O 1.410975 1.406892 0.000000 4 O 1.288775 2.663497 2.320162 0.000000 5 O 1.288775 2.663497 2.320162 2.210584 0.000000 6 O 3.022119 1.221482 2.257187 3.806241 3.806241 7 Mg 2.391901 4.088664 3.736894 2.052207 2.052207 6 7 6 O 0.000000 7 Mg 5.307968 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.151341 0.114824 -0.000000 2 6 0 -0.078371 -1.686817 0.000000 3 8 0 1.104661 -0.925384 0.000000 4 8 0 -0.078371 0.736517 1.105292 5 8 0 -0.078371 0.736517 -1.105292 6 8 0 0.019129 -2.904402 0.000000 7 12 0 -0.681185 2.357165 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3798256 1.3855745 1.3209196 General basis read from cards: (5D, 7F) There are 197 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 269 basis functions, 419 primitive gaussians, 308 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4721414872 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.4706246929 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.151341 0.114824 -0.000000 2 C 2 1.9255 1.100 -0.078371 -1.686817 0.000000 3 O 3 1.7500 1.100 1.104661 -0.925384 0.000000 4 O 4 1.7500 1.100 -0.078371 0.736517 1.105292 5 O 5 1.7500 1.100 -0.078371 0.736517 -1.105292 6 O 6 1.7500 1.100 0.019129 -2.904402 0.000000 7 Mg 7 1.5105 1.100 -0.681185 2.357165 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 269 RedAO= T EigKep= 1.39D-05 NBF= 168 101 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 168 101 ExpMin= 2.46D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (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") (A') (A') (A") (A') (A") (A') (A") (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=1981149172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2650800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 931 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 523 84. Error on total polarization charges = 0.01760 SCF Done: E(RwB97XD) = -577.304191036 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 269 NBasis= 269 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 269 NOA= 28 NOB= 28 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.67727285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1981152858. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 18 vectors produced by pass 0 Test12= 3.21D-14 4.76D-09 XBig12= 1.80D-01 1.14D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.21D-14 4.76D-09 XBig12= 3.88D-02 5.23D-02. 18 vectors produced by pass 2 Test12= 3.21D-14 4.76D-09 XBig12= 1.92D-03 7.92D-03. 18 vectors produced by pass 3 Test12= 3.21D-14 4.76D-09 XBig12= 4.94D-05 1.20D-03. 18 vectors produced by pass 4 Test12= 3.21D-14 4.76D-09 XBig12= 8.82D-07 1.78D-04. 18 vectors produced by pass 5 Test12= 3.21D-14 4.76D-09 XBig12= 2.28D-08 2.21D-05. 18 vectors produced by pass 6 Test12= 3.21D-14 4.76D-09 XBig12= 6.73D-10 4.38D-06. 18 vectors produced by pass 7 Test12= 3.21D-14 4.76D-09 XBig12= 1.12D-11 6.39D-07. 7 vectors produced by pass 8 Test12= 3.21D-14 4.76D-09 XBig12= 1.18D-13 4.91D-08. 1 vectors produced by pass 9 Test12= 3.21D-14 4.76D-09 XBig12= 1.13D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 152 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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') 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') (A') (A") (A") (A') (A") (A') (A') (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 -- -46.99309 -19.26623 -19.22137 -19.21648 -19.21647 Alpha occ. eigenvalues -- -10.45087 -10.36052 -3.24492 -1.97572 -1.97409 Alpha occ. eigenvalues -- -1.97409 -1.21191 -1.13608 -1.08620 -1.05565 Alpha occ. eigenvalues -- -0.65774 -0.65096 -0.56431 -0.55705 -0.53404 Alpha occ. eigenvalues -- -0.48305 -0.47637 -0.43792 -0.39342 -0.39028 Alpha occ. eigenvalues -- -0.36714 -0.35076 -0.26902 Alpha virt. eigenvalues -- 0.03143 0.05371 0.05785 0.06299 0.07928 Alpha virt. eigenvalues -- 0.09906 0.09959 0.10762 0.10971 0.12478 Alpha virt. eigenvalues -- 0.13345 0.13905 0.14763 0.15540 0.15948 Alpha virt. eigenvalues -- 0.16975 0.17921 0.18387 0.18549 0.19679 Alpha virt. eigenvalues -- 0.21213 0.22736 0.23240 0.24266 0.27867 Alpha virt. eigenvalues -- 0.28073 0.28345 0.28962 0.29698 0.31785 Alpha virt. eigenvalues -- 0.32595 0.32874 0.34995 0.35155 0.36797 Alpha virt. eigenvalues -- 0.37449 0.38282 0.38761 0.39265 0.40238 Alpha virt. eigenvalues -- 0.40832 0.41659 0.43812 0.44338 0.45481 Alpha virt. eigenvalues -- 0.47491 0.48041 0.48191 0.49368 0.50193 Alpha virt. eigenvalues -- 0.51888 0.51980 0.54066 0.54264 0.57080 Alpha virt. eigenvalues -- 0.57696 0.58360 0.60507 0.61025 0.61879 Alpha virt. eigenvalues -- 0.62356 0.62627 0.63873 0.65055 0.66969 Alpha virt. eigenvalues -- 0.69871 0.70021 0.70833 0.71015 0.74728 Alpha virt. eigenvalues -- 0.76178 0.77628 0.78837 0.80833 0.82536 Alpha virt. eigenvalues -- 0.83921 0.83978 0.84540 0.86083 0.89178 Alpha virt. eigenvalues -- 0.89390 0.89915 0.93250 0.95466 0.96850 Alpha virt. eigenvalues -- 0.97494 0.98270 0.99637 1.01702 1.04780 Alpha virt. eigenvalues -- 1.05903 1.06784 1.11505 1.15166 1.16089 Alpha virt. eigenvalues -- 1.17576 1.17581 1.21324 1.23610 1.24724 Alpha virt. eigenvalues -- 1.29378 1.29610 1.32682 1.33632 1.36127 Alpha virt. eigenvalues -- 1.40952 1.52405 1.53068 1.55962 1.72646 Alpha virt. eigenvalues -- 1.78420 1.82820 1.84306 1.85185 1.87702 Alpha virt. eigenvalues -- 1.88875 1.92129 1.95170 1.95780 2.03638 Alpha virt. eigenvalues -- 2.05248 2.08041 2.12853 2.13777 2.15100 Alpha virt. eigenvalues -- 2.15434 2.18184 2.20386 2.24910 2.30892 Alpha virt. eigenvalues -- 2.33738 2.36798 2.36865 2.41404 2.45060 Alpha virt. eigenvalues -- 2.45092 2.46751 2.53427 2.54565 2.65399 Alpha virt. eigenvalues -- 2.86281 2.87624 2.93534 2.96236 2.99761 Alpha virt. eigenvalues -- 3.00686 3.04289 3.11095 3.12131 3.19947 Alpha virt. eigenvalues -- 3.20633 3.20677 3.24860 3.25724 3.33060 Alpha virt. eigenvalues -- 3.34004 3.36293 3.37055 3.40851 3.43555 Alpha virt. eigenvalues -- 3.50686 3.53389 3.54461 3.55301 3.55821 Alpha virt. eigenvalues -- 3.61808 3.61857 3.63270 3.71100 3.73422 Alpha virt. eigenvalues -- 3.81173 3.83187 4.00051 4.06897 4.16286 Alpha virt. eigenvalues -- 4.62804 4.69318 4.74529 4.80380 4.80947 Alpha virt. eigenvalues -- 5.11069 5.18593 5.24393 5.25593 5.28301 Alpha virt. eigenvalues -- 5.28729 5.29972 5.33141 5.35631 5.41590 Alpha virt. eigenvalues -- 5.49334 5.51294 5.59788 5.61545 5.62123 Alpha virt. eigenvalues -- 5.70406 5.71233 5.84582 5.92152 5.97585 Alpha virt. eigenvalues -- 6.06628 6.14891 6.23380 6.29708 6.39661 Alpha virt. eigenvalues -- 6.40559 6.42049 6.52725 6.53191 6.54073 Alpha virt. eigenvalues -- 6.55182 6.56333 6.59022 6.59066 6.59285 Alpha virt. eigenvalues -- 6.62422 6.67361 6.69580 6.73313 6.74425 Alpha virt. eigenvalues -- 6.85168 6.85390 6.93244 6.94523 6.99819 Alpha virt. eigenvalues -- 7.02596 7.10875 7.16892 7.23882 7.24244 Alpha virt. eigenvalues -- 7.30797 7.31315 7.38381 7.40552 7.64072 Alpha virt. eigenvalues -- 23.33224 23.65867 44.19673 44.22673 44.26443 Alpha virt. eigenvalues -- 44.54138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501404 -1.003204 0.070724 -0.070650 -0.070650 0.065599 2 C -1.003204 7.677479 0.030506 -0.077651 -0.077651 -0.016098 3 O 0.070724 0.030506 8.481563 -0.070070 -0.070070 -0.075597 4 O -0.070650 -0.077651 -0.070070 9.090061 -0.173617 0.005544 5 O -0.070650 -0.077651 -0.070070 -0.173617 9.090061 0.005544 6 O 0.065599 -0.016098 -0.075597 0.005544 0.005544 8.611417 7 Mg -0.515763 0.038887 0.020035 0.268495 0.268495 -0.006822 7 1 C -0.515763 2 C 0.038887 3 O 0.020035 4 O 0.268495 5 O 0.268495 6 O -0.006822 7 Mg 10.456046 Mulliken charges: 1 1 C 2.022542 2 C -0.572268 3 O -0.387090 4 O -0.972112 5 O -0.972112 6 O -0.589587 7 Mg 1.470628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.022542 2 C -0.572268 3 O -0.387090 4 O -0.972112 5 O -0.972112 6 O -0.589587 7 Mg 1.470628 APT charges: 1 1 C 1.521418 2 C -0.755406 3 O -0.304890 4 O -0.935510 5 O -0.935510 6 O -0.281760 7 Mg 1.691658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.521418 2 C -0.755406 3 O -0.304890 4 O -0.935510 5 O -0.935510 6 O -0.281760 7 Mg 1.691658 Electronic spatial extent (au): = 795.8464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9924 Y= 23.2378 Z= -0.0000 Tot= 23.9980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1449 YY= -14.8368 ZZ= -47.2457 XY= -12.8385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7358 YY= 18.5723 ZZ= -13.8366 XY= -12.8385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7610 YYY= 231.4222 ZZZ= -0.0000 XYY= -39.2867 XXY= 31.5989 XXZ= -0.0000 XZZ= -3.2614 YZZ= 9.0173 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.8676 YYYY= -512.3655 ZZZZ= -144.7629 XXXY= 26.2173 XXXZ= -0.0000 YYYX= -52.6873 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -98.3764 XXZZ= -39.0084 YYZZ= -127.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.3923 N-N= 3.094706246929D+02 E-N=-1.988402041507D+03 KE= 5.747075064159D+02 Symmetry A' KE= 4.725798402873D+02 Symmetry A" KE= 1.021276661286D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.666 3.681 71.626 -0.000 -0.000 49.165 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000865271 0.009216979 -0.000000000 2 6 0.004466017 -0.013423145 -0.000000000 3 8 -0.005974186 0.000447063 -0.000000000 4 8 0.000634422 -0.002130368 -0.007877153 5 8 0.000634422 -0.002130368 0.007877153 6 8 -0.001505847 0.013780532 -0.000000000 7 12 0.002610443 -0.005760693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013780532 RMS 0.005723260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12881 0.01137 0.01316 0.05268 0.08578 Eigenvalues --- 0.09731 0.13385 0.20828 0.21415 0.32934 Eigenvalues --- 0.38291 0.59100 0.85850 0.97669 1.39860 Eigenvectors required to have negative eigenvalues: X2 X1 Y2 Y1 X3 1 0.47013 -0.42919 0.39995 -0.39105 0.29300 Y6 X6 Y3 Y7 X7 1 0.28653 -0.28480 -0.09482 -0.09354 0.05674 RFO step: Lambda0=1.006638360D-04 Lambda=-9.83282261D-04. ClnCor: largest displacement from symmetrization is 9.88D-12 for atom 5. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 6.29D-16 for atom 4. B after Tr= 0.000829 -0.001919 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000103 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.28599 -0.00087 0.00000 -0.01442 -0.01355 0.27245 Y1 0.21699 0.00922 0.00000 0.00539 0.00341 0.22040 Z1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X2 -0.14810 0.00447 0.00000 0.01287 0.01304 -0.13505 Y2 -3.18762 -0.01342 0.00000 0.01326 0.01137 -3.17625 Z2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 X3 2.08751 -0.00597 0.00000 -0.00768 -0.00721 2.08030 Y3 -1.74872 0.00045 0.00000 0.01288 0.01053 -1.73819 Z3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X4 -0.14810 0.00063 0.00000 -0.00661 -0.00549 -0.15359 Y4 1.39182 -0.00213 0.00000 0.00072 -0.00117 1.39064 Z4 2.08870 -0.00788 0.00000 -0.00889 -0.00889 2.07981 X5 -0.14810 0.00063 0.00000 -0.00661 -0.00549 -0.15359 Y5 1.39182 -0.00213 0.00000 0.00072 -0.00117 1.39064 Z5 -2.08870 0.00788 0.00000 0.00889 0.00889 -2.07981 X6 0.03615 -0.00151 0.00000 -0.00495 -0.00524 0.03091 Y6 -5.48852 0.01378 0.00000 0.02987 0.02794 -5.46058 Z6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 X7 -1.28725 0.00261 0.00000 0.02219 0.02393 -1.26332 Y7 4.45440 -0.00576 0.00000 -0.04926 -0.05091 4.40348 Z7 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.013781 0.000450 NO RMS Force 0.005723 0.000300 NO Maximum Displacement 0.050914 0.001800 NO RMS Displacement 0.015200 0.001200 NO Predicted change in Energy=-4.437722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144172 0.116629 -0.000000 2 6 0 -0.071468 -1.680799 0.000000 3 8 0 1.100846 -0.919812 -0.000000 4 8 0 -0.081276 0.735897 1.100586 5 8 0 -0.081276 0.735897 -1.100586 6 8 0 0.016355 -2.889615 0.000000 7 12 0 -0.668521 2.330222 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.810317 0.000000 3 O 1.410473 1.397649 0.000000 4 O 1.282813 2.655524 2.313023 0.000000 5 O 1.282813 2.655524 2.313023 2.201171 0.000000 6 O 3.008960 1.212002 2.248610 3.790140 3.790140 7 Mg 2.358064 4.055215 3.700457 2.024356 2.024356 6 7 6 O 0.000000 7 Mg 5.264576 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.143740 0.118250 -0.000000 2 6 0 -0.079193 -1.678288 0.000000 3 8 0 1.096199 -0.922064 0.000000 4 8 0 -0.079193 0.738429 1.100586 5 8 0 -0.079193 0.738429 -1.100586 6 8 0 0.003724 -2.887450 0.000000 7 12 0 -0.659964 2.335124 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4657702 1.4064006 1.3400188 Basis read from rwf: (5D, 7F) There are 197 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 269 basis functions, 419 primitive gaussians, 308 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5598486144 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 311.5583345163 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= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.143740 0.118250 -0.000000 2 C 2 1.9255 1.100 -0.079193 -1.678288 0.000000 3 O 3 1.7500 1.100 1.096199 -0.922064 0.000000 4 O 4 1.7500 1.100 -0.079193 0.738429 1.100586 5 O 5 1.7500 1.100 -0.079193 0.738429 -1.100586 6 O 6 1.7500 1.100 0.003724 -2.887450 0.000000 7 Mg 7 1.5105 1.100 -0.659964 2.335124 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 269 RedAO= T EigKep= 1.33D-05 NBF= 168 101 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 168 101 Initial guess from the checkpoint file: "/var/tmp/pbs.3877932.cx1b/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 0.002224 Ang= 0.25 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') 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') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 2.46D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1981149172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2628288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 916 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 618 243. Error on total polarization charges = 0.01750 SCF Done: E(RwB97XD) = -577.304626466 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0043 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171831 -0.000274854 0.000000000 2 6 -0.000150338 0.000337611 0.000000000 3 8 0.000068854 0.000028870 0.000000000 4 8 0.000212538 -0.000081953 0.000135851 5 8 0.000212538 -0.000081953 -0.000135851 6 8 -0.000217036 -0.000392666 0.000000000 7 12 -0.000298387 0.000464947 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464947 RMS 0.000206377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.12885 0.01137 0.01315 0.05272 0.08577 Eigenvalues --- 0.10195 0.13602 0.20827 0.21483 0.32974 Eigenvalues --- 0.38298 0.59125 0.85900 0.97667 1.40030 Eigenvectors required to have negative eigenvalues: X2 X1 Y2 Y1 X3 1 0.46967 -0.42696 0.40047 -0.39249 0.29451 X6 Y6 Y3 Y7 X5 1 -0.28831 0.28549 -0.09652 -0.08933 -0.05331 RFO step: Lambda0=6.657342733D-11 Lambda=-1.02053357D-05. ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 5. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 3.61D-15 for atom 7. B after Tr= -0.000708 -0.000243 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000134 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.27245 0.00017 0.00000 0.00814 0.00737 0.27982 Y1 0.22040 -0.00027 0.00000 0.00068 0.00052 0.22091 Z1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 X2 -0.13505 -0.00015 0.00000 -0.00195 -0.00181 -0.13686 Y2 -3.17625 0.00034 0.00000 0.00329 0.00301 -3.17324 Z2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 X3 2.08030 0.00007 0.00000 0.00354 0.00330 2.08360 Y3 -1.73819 0.00003 0.00000 -0.00312 -0.00281 -1.74100 Z3 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 X4 -0.15359 0.00021 0.00000 0.00946 0.00838 -0.14520 Y4 1.39064 -0.00008 0.00000 0.00135 0.00107 1.39172 Z4 2.07981 0.00014 0.00000 0.00028 0.00028 2.08008 X5 -0.15359 0.00021 0.00000 0.00946 0.00838 -0.14520 Y5 1.39064 -0.00008 0.00000 0.00135 0.00107 1.39172 Z5 -2.07981 -0.00014 0.00000 -0.00028 -0.00028 -2.08008 X6 0.03091 -0.00022 0.00000 -0.00966 -0.00891 0.02200 Y6 -5.46058 -0.00039 0.00000 0.00236 0.00212 -5.45846 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.26332 -0.00030 0.00000 -0.01484 -0.01673 -1.28005 Y7 4.40348 0.00046 0.00000 -0.00440 -0.00498 4.39850 Z7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.016727 0.001800 NO RMS Displacement 0.005421 0.001200 NO Predicted change in Energy=-4.612304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148074 0.116902 -0.000000 2 6 0 -0.072425 -1.679205 0.000000 3 8 0 1.102592 -0.921298 -0.000000 4 8 0 -0.076839 0.736464 1.100733 5 8 0 -0.076839 0.736464 -1.100733 6 8 0 0.011643 -2.888492 0.000000 7 12 0 -0.677373 2.327585 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.809591 0.000000 3 O 1.410306 1.398245 0.000000 4 O 1.282987 2.654635 2.313190 0.000000 5 O 1.282987 2.654635 2.313190 2.201467 0.000000 6 O 3.008489 1.212207 2.249450 3.789426 3.789426 7 Mg 2.359763 4.052199 3.704526 2.025813 2.025813 6 7 6 O 0.000000 7 Mg 5.261388 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.148115 0.119090 -0.000000 2 6 0 -0.075665 -1.676610 0.000000 3 8 0 1.100735 -0.920852 0.000000 4 8 0 -0.075665 0.739062 1.100733 5 8 0 -0.075665 0.739062 -1.100733 6 8 0 0.006193 -2.886050 0.000000 7 12 0 -0.673290 2.331278 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4274586 1.4066100 1.3411001 Basis read from rwf: (5D, 7F) There are 197 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 269 basis functions, 419 primitive gaussians, 308 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5008485168 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 311.4993336767 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= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.148115 0.119090 -0.000000 2 C 2 1.9255 1.100 -0.075665 -1.676610 0.000000 3 O 3 1.7500 1.100 1.100735 -0.920852 0.000000 4 O 4 1.7500 1.100 -0.075665 0.739062 1.100733 5 O 5 1.7500 1.100 -0.075665 0.739062 -1.100733 6 O 6 1.7500 1.100 0.006193 -2.886050 0.000000 7 Mg 7 1.5105 1.100 -0.673290 2.331278 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 269 RedAO= T EigKep= 1.33D-05 NBF= 168 101 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 168 101 Initial guess from the checkpoint file: "/var/tmp/pbs.3877932.cx1b/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001377 Ang= -0.16 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') 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') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1981149172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2628288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 360 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 886 633. Error on total polarization charges = 0.01751 SCF Done: E(RwB97XD) = -577.304626373 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0043 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038086 0.000084983 -0.000000000 2 6 -0.000010197 -0.000042621 0.000000000 3 8 -0.000035714 -0.000097381 -0.000000000 4 8 0.000008995 0.000104005 -0.000006258 5 8 0.000008995 0.000104005 0.000006258 6 8 -0.000171101 0.000030119 -0.000000000 7 12 0.000237107 -0.000183110 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237107 RMS 0.000088144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12987 0.00991 0.01315 0.05270 0.08577 Eigenvalues --- 0.10141 0.13600 0.20827 0.21509 0.32988 Eigenvalues --- 0.38298 0.59113 0.85906 0.97665 1.40072 Eigenvectors required to have negative eigenvalues: X2 X1 Y2 Y1 X3 1 0.46833 -0.42448 0.40274 -0.39080 0.29439 X6 Y6 Y7 Y3 X5 1 -0.29088 0.28766 -0.09720 -0.09524 -0.05080 RFO step: Lambda0=1.090697690D-08 Lambda=-6.45015398D-07. ClnCor: largest displacement from symmetrization is 6.91D-13 for atom 5. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 6. B after Tr= -0.000056 -0.000110 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000016 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.27982 -0.00004 0.00000 0.00090 0.00084 0.28066 Y1 0.22091 0.00008 0.00000 0.00078 0.00068 0.22159 Z1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X2 -0.13686 -0.00001 0.00000 -0.00046 -0.00042 -0.13728 Y2 -3.17324 -0.00004 0.00000 0.00041 0.00030 -3.17294 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.08360 -0.00004 0.00000 -0.00002 -0.00002 2.08358 Y3 -1.74100 -0.00010 0.00000 0.00000 -0.00004 -1.74104 Z3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 X4 -0.14520 0.00001 0.00000 0.00098 0.00088 -0.14432 Y4 1.39172 0.00010 0.00000 0.00087 0.00076 1.39247 Z4 2.08008 -0.00001 0.00000 0.00002 0.00002 2.08010 X5 -0.14520 0.00001 0.00000 0.00098 0.00088 -0.14432 Y5 1.39172 0.00010 0.00000 0.00087 0.00076 1.39247 Z5 -2.08008 0.00001 0.00000 -0.00002 -0.00002 -2.08010 X6 0.02200 -0.00017 0.00000 -0.00102 -0.00091 0.02110 Y6 -5.45846 0.00003 0.00000 0.00044 0.00033 -5.45813 Z6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.28005 0.00024 0.00000 -0.00107 -0.00126 -1.28131 Y7 4.39850 -0.00018 0.00000 -0.00263 -0.00278 4.39572 Z7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-2.528835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148518 0.117261 -0.000000 2 6 0 -0.072645 -1.679048 0.000000 3 8 0 1.102581 -0.921320 -0.000000 4 8 0 -0.076372 0.736865 1.100744 5 8 0 -0.076372 0.736865 -1.100744 6 8 0 0.011163 -2.888319 0.000000 7 12 0 -0.678039 2.326115 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.809873 0.000000 3 O 1.410279 1.398323 0.000000 4 O 1.283012 2.654861 2.313254 0.000000 5 O 1.283012 2.654861 2.313254 2.201488 0.000000 6 O 3.008718 1.212172 2.249506 3.789625 3.789625 7 Mg 2.358439 4.050659 3.703572 2.024687 2.024687 6 7 6 O 0.000000 7 Mg 5.259784 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.148582 0.119615 -0.000000 2 6 0 -0.075352 -1.676352 -0.000000 3 8 0 1.101041 -0.920437 -0.000000 4 8 0 -0.075352 0.739564 1.100744 5 8 0 -0.075352 0.739564 -1.100744 6 8 0 0.006590 -2.885751 -0.000000 7 12 0 -0.674567 2.329741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4240693 1.4071780 1.3416971 Basis read from rwf: (5D, 7F) There are 197 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 269 basis functions, 419 primitive gaussians, 308 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5408319564 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 311.5393169604 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= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.148582 0.119615 -0.000000 2 C 2 1.9255 1.100 -0.075352 -1.676352 -0.000000 3 O 3 1.7500 1.100 1.101041 -0.920437 -0.000000 4 O 4 1.7500 1.100 -0.075352 0.739564 1.100744 5 O 5 1.7500 1.100 -0.075352 0.739564 -1.100744 6 O 6 1.7500 1.100 0.006590 -2.885751 -0.000000 7 Mg 7 1.5105 1.100 -0.674567 2.329741 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 269 RedAO= T EigKep= 1.33D-05 NBF= 168 101 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 168 101 Initial guess from the checkpoint file: "/var/tmp/pbs.3877932.cx1b/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000173 Ang= -0.02 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') 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') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1981149172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2628288. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 521 86. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 916 215. Error on total polarization charges = 0.01751 SCF Done: E(RwB97XD) = -577.304626087 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0043 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013236 -0.000000700 -0.000000000 2 6 -0.000065958 0.000001444 -0.000000000 3 8 -0.000046867 -0.000057532 -0.000000000 4 8 0.000047030 0.000011228 -0.000006034 5 8 0.000047030 0.000011228 0.000006034 6 8 -0.000137531 0.000004573 -0.000000000 7 12 0.000143061 0.000029760 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143061 RMS 0.000051210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13011 0.00724 0.01315 0.05270 0.08576 Eigenvalues --- 0.10161 0.13549 0.20827 0.21523 0.32987 Eigenvalues --- 0.38302 0.59116 0.85913 0.97665 1.40101 Eigenvectors required to have negative eigenvalues: X2 X1 Y2 Y1 X3 1 0.46893 -0.42614 0.40187 -0.39146 0.29404 X6 Y6 Y3 Y7 X5 1 -0.28887 0.28662 -0.09467 -0.09424 -0.05282 RFO step: Lambda0=1.706443459D-10 Lambda=-2.59527734D-08. ClnCor: largest displacement from symmetrization is 2.58D-12 for atom 5. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 6. B after Tr= -0.000045 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000009 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.28066 0.00001 0.00000 0.00053 0.00048 0.28114 Y1 0.22159 -0.00000 0.00000 0.00014 0.00011 0.22170 Z1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X2 -0.13728 -0.00007 0.00000 -0.00016 -0.00015 -0.13742 Y2 -3.17294 0.00000 0.00000 0.00030 0.00027 -3.17268 Z2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.08358 -0.00005 0.00000 0.00016 0.00014 2.08372 Y3 -1.74104 -0.00006 0.00000 -0.00017 -0.00016 -1.74120 Z3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X4 -0.14432 0.00005 0.00000 0.00066 0.00059 -0.14373 Y4 1.39247 0.00001 0.00000 0.00022 0.00018 1.39266 Z4 2.08010 -0.00001 0.00000 0.00000 0.00000 2.08011 X5 -0.14432 0.00005 0.00000 0.00066 0.00059 -0.14373 Y5 1.39247 0.00001 0.00000 0.00022 0.00018 1.39266 Z5 -2.08010 0.00001 0.00000 -0.00000 -0.00000 -2.08011 X6 0.02110 -0.00014 0.00000 -0.00067 -0.00061 0.02049 Y6 -5.45813 0.00000 0.00000 0.00028 0.00024 -5.45789 Z6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.28131 0.00014 0.00000 -0.00092 -0.00105 -1.28236 Y7 4.39572 0.00003 0.00000 -0.00077 -0.00083 4.39490 Z7 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy= 2.437225D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148518 0.117261 -0.000000 2 6 0 -0.072645 -1.679048 0.000000 3 8 0 1.102581 -0.921320 -0.000000 4 8 0 -0.076372 0.736865 1.100744 5 8 0 -0.076372 0.736865 -1.100744 6 8 0 0.011163 -2.888319 0.000000 7 12 0 -0.678039 2.326115 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.809873 0.000000 3 O 1.410279 1.398323 0.000000 4 O 1.283012 2.654861 2.313254 0.000000 5 O 1.283012 2.654861 2.313254 2.201488 0.000000 6 O 3.008718 1.212172 2.249506 3.789625 3.789625 7 Mg 2.358439 4.050659 3.703572 2.024687 2.024687 6 7 6 O 0.000000 7 Mg 5.259784 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.148582 0.119615 0.000000 2 6 0 -0.075352 -1.676352 -0.000000 3 8 0 1.101041 -0.920437 0.000000 4 8 0 -0.075352 0.739564 1.100744 5 8 0 -0.075352 0.739564 -1.100744 6 8 0 0.006590 -2.885751 -0.000000 7 12 0 -0.674567 2.329741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4240693 1.4071780 1.3416971 ********************************************************************** 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') 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') (A') (A") (A") (A") (A') (A') (A') (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 -- -46.98978 -19.26564 -19.22114 -19.21617 -19.21617 Alpha occ. eigenvalues -- -10.44967 -10.35910 -3.24219 -1.97300 -1.97156 Alpha occ. eigenvalues -- -1.97130 -1.21567 -1.14083 -1.09014 -1.05892 Alpha occ. eigenvalues -- -0.65922 -0.65174 -0.56645 -0.55933 -0.53574 Alpha occ. eigenvalues -- -0.48584 -0.47941 -0.44035 -0.39500 -0.39169 Alpha occ. eigenvalues -- -0.36861 -0.35224 -0.26728 Alpha virt. eigenvalues -- 0.03189 0.05377 0.05782 0.06301 0.07961 Alpha virt. eigenvalues -- 0.09986 0.10158 0.10791 0.11036 0.12574 Alpha virt. eigenvalues -- 0.13329 0.13896 0.14804 0.15595 0.16015 Alpha virt. eigenvalues -- 0.17041 0.17950 0.18428 0.18586 0.19701 Alpha virt. eigenvalues -- 0.21246 0.22810 0.23261 0.24348 0.27886 Alpha virt. eigenvalues -- 0.28132 0.28436 0.29017 0.29902 0.31859 Alpha virt. eigenvalues -- 0.32752 0.32979 0.35038 0.35293 0.36920 Alpha virt. eigenvalues -- 0.37444 0.38245 0.38742 0.39323 0.40177 Alpha virt. eigenvalues -- 0.40857 0.41928 0.43976 0.44409 0.45669 Alpha virt. eigenvalues -- 0.47568 0.48180 0.48401 0.49457 0.50495 Alpha virt. eigenvalues -- 0.52111 0.52212 0.54366 0.54441 0.57264 Alpha virt. eigenvalues -- 0.57911 0.58615 0.60874 0.61197 0.61952 Alpha virt. eigenvalues -- 0.62430 0.62936 0.64250 0.65076 0.67203 Alpha virt. eigenvalues -- 0.69997 0.70234 0.70947 0.71320 0.74817 Alpha virt. eigenvalues -- 0.76361 0.77991 0.79202 0.81062 0.82728 Alpha virt. eigenvalues -- 0.84014 0.84606 0.84955 0.86527 0.89416 Alpha virt. eigenvalues -- 0.89712 0.90031 0.93276 0.95526 0.96988 Alpha virt. eigenvalues -- 0.97735 0.98178 0.99694 1.01845 1.05129 Alpha virt. eigenvalues -- 1.05858 1.06907 1.11871 1.15050 1.16258 Alpha virt. eigenvalues -- 1.17529 1.17707 1.21069 1.23761 1.25197 Alpha virt. eigenvalues -- 1.29433 1.29677 1.32951 1.33951 1.36028 Alpha virt. eigenvalues -- 1.41121 1.53344 1.53575 1.56496 1.73573 Alpha virt. eigenvalues -- 1.78846 1.82882 1.84516 1.85067 1.87928 Alpha virt. eigenvalues -- 1.89145 1.92203 1.95595 1.96816 2.04107 Alpha virt. eigenvalues -- 2.05704 2.08709 2.13292 2.13777 2.15688 Alpha virt. eigenvalues -- 2.17088 2.17933 2.20725 2.25124 2.31631 Alpha virt. eigenvalues -- 2.32914 2.37202 2.37504 2.41683 2.45578 Alpha virt. eigenvalues -- 2.45639 2.47196 2.53602 2.54920 2.65471 Alpha virt. eigenvalues -- 2.86546 2.87847 2.94191 2.96574 3.00166 Alpha virt. eigenvalues -- 3.01200 3.05386 3.11251 3.12613 3.19974 Alpha virt. eigenvalues -- 3.20527 3.21096 3.25624 3.25951 3.32975 Alpha virt. eigenvalues -- 3.34305 3.36266 3.37788 3.40963 3.44182 Alpha virt. eigenvalues -- 3.51187 3.53720 3.54889 3.55329 3.56263 Alpha virt. eigenvalues -- 3.62465 3.62532 3.63554 3.72069 3.74236 Alpha virt. eigenvalues -- 3.81404 3.84307 4.01441 4.08338 4.18120 Alpha virt. eigenvalues -- 4.62844 4.69235 4.74403 4.79682 4.83247 Alpha virt. eigenvalues -- 5.12480 5.20699 5.24446 5.25506 5.28569 Alpha virt. eigenvalues -- 5.28814 5.30100 5.33134 5.35768 5.40725 Alpha virt. eigenvalues -- 5.50651 5.52039 5.60376 5.62401 5.63341 Alpha virt. eigenvalues -- 5.71124 5.71947 5.85449 5.94139 5.99130 Alpha virt. eigenvalues -- 6.07302 6.16415 6.25122 6.30791 6.41589 Alpha virt. eigenvalues -- 6.42050 6.42905 6.53085 6.54501 6.54791 Alpha virt. eigenvalues -- 6.56094 6.56496 6.59469 6.60422 6.60509 Alpha virt. eigenvalues -- 6.62880 6.68360 6.70751 6.73788 6.75733 Alpha virt. eigenvalues -- 6.85707 6.85769 6.93598 6.95026 7.00733 Alpha virt. eigenvalues -- 7.03185 7.10906 7.17453 7.24973 7.25423 Alpha virt. eigenvalues -- 7.31339 7.32211 7.39164 7.41353 7.64181 Alpha virt. eigenvalues -- 23.37974 23.70801 44.19544 44.23866 44.27251 Alpha virt. eigenvalues -- 44.54940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.593040 -1.028402 0.065685 -0.101907 -0.101907 0.065315 2 C -1.028402 7.721069 0.030338 -0.083066 -0.083066 -0.019499 3 O 0.065685 0.030338 8.491013 -0.069623 -0.069623 -0.076104 4 O -0.101907 -0.083066 -0.069623 9.109876 -0.165526 0.005777 5 O -0.101907 -0.083066 -0.069623 -0.165526 9.109876 0.005777 6 O 0.065315 -0.019499 -0.076104 0.005777 0.005777 8.610664 7 Mg -0.542406 0.035797 0.019792 0.281923 0.281923 -0.007040 7 1 C -0.542406 2 C 0.035797 3 O 0.019792 4 O 0.281923 5 O 0.281923 6 O -0.007040 7 Mg 10.476145 Mulliken charges: 1 1 C 2.050581 2 C -0.573171 3 O -0.391479 4 O -0.977454 5 O -0.977454 6 O -0.584890 7 Mg 1.453866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.050581 2 C -0.573171 3 O -0.391479 4 O -0.977454 5 O -0.977454 6 O -0.584890 7 Mg 1.453866 Electronic spatial extent (au): = 785.7045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9320 Y= 22.7973 Z= 0.0000 Tot= 23.5565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1382 YY= -15.5719 ZZ= -47.1018 XY= -12.6076 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5342 YY= 18.0321 ZZ= -13.4979 XY= -12.6076 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6220 YYY= 224.5340 ZZZ= 0.0000 XYY= -37.9124 XXY= 30.9493 XXZ= 0.0000 XZZ= -3.2494 YZZ= 8.6913 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3424 YYYY= -511.6244 ZZZZ= -143.4739 XXXY= 25.4944 XXXZ= 0.0000 YYYX= -50.6316 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -97.7511 XXZZ= -38.7004 YYZZ= -125.5981 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 10.0591 N-N= 3.115393169604D+02 E-N=-1.992597200433D+03 KE= 5.748239831952D+02 Symmetry A' KE= 4.726636825658D+02 Symmetry A" KE= 1.021603006294D+02 1\1\GINC-CX1-12-12-1\FTS\RwB97XD\Gen\C2Mg1O4\RZEPA\19-Mar-2017\0\\# op t(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,solvent= water)\\Def2-TZVPPD\\0,1\C,0.148517568,0.1172614457,0.\C,-0.0726448666 ,-1.6790482432,0.\O,1.1025807944,-0.9213197036,0.\O,-0.076372113,0.736 8651078,1.1007437615\O,-0.076372113,0.7368651078,-1.1007437615\O,0.011 1631908,-2.8883191937,0.\Mg,-0.6780394606,2.3261154791,0.\\Version=ES6 4L-G16RevA.03\State=1-A'\HF=-577.3046261\RMSD=4.392e-09\RMSF=5.121e-05 \Dipole=-2.3476809,8.9655552,0.\Quadrupole=-3.342126,13.377453,-10.035 3269,-9.3992471,0.,0.\PG=CS [SG(C2Mg1O2),X(O2)]\\@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 1 hours 6 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 9 Scr= 2 Normal termination of Gaussian 16 at Sun Mar 19 07:19:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-58,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/var/tmp/pbs.3877932.cx1b/chk.chk" ----------- Def2-TZVPPD ----------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 0.148517568019 0.117261445743 -0.000000000000 C -0.072644866621 -1.679048243162 0.000000000000 O 1.102580794378 -0.921319703632 -0.000000000000 O -0.076372113013 0.736865107847 1.100743761495 O -0.076372113013 0.736865107847 -1.100743761495 O 0.011163190807 -2.888319193719 0.000000000000 Mg -0.678039460558 2.326115479075 -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 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148518 0.117261 -0.000000 2 6 0 -0.072645 -1.679048 0.000000 3 8 0 1.102581 -0.921320 -0.000000 4 8 0 -0.076372 0.736865 1.100744 5 8 0 -0.076372 0.736865 -1.100744 6 8 0 0.011163 -2.888319 0.000000 7 12 0 -0.678039 2.326115 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.809873 0.000000 3 O 1.410279 1.398323 0.000000 4 O 1.283012 2.654861 2.313254 0.000000 5 O 1.283012 2.654861 2.313254 2.201488 0.000000 6 O 3.008718 1.212172 2.249506 3.789625 3.789625 7 Mg 2.358439 4.050659 3.703572 2.024687 2.024687 6 7 6 O 0.000000 7 Mg 5.259784 0.000000 Stoichiometry C2MgO4 Framework group CS[SG(C2MgO2),X(O2)] Deg. of freedom 10 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 6 0 0.148582 0.119615 0.000000 2 6 0 -0.075352 -1.676352 -0.000000 3 8 0 1.101041 -0.920437 0.000000 4 8 0 -0.075352 0.739564 1.100744 5 8 0 -0.075352 0.739564 -1.100744 6 8 0 0.006590 -2.885751 -0.000000 7 12 0 -0.674567 2.329741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4240693 1.4071780 1.3416971 Basis read from chk: "/var/tmp/pbs.3877932.cx1b/chk.chk" (5D, 7F) There are 197 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 269 basis functions, 419 primitive gaussians, 308 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5408319564 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 311.5393169604 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.148582 0.119615 0.000000 2 C 2 1.9255 1.100 -0.075352 -1.676352 -0.000000 3 O 3 1.7500 1.100 1.101041 -0.920437 0.000000 4 O 4 1.7500 1.100 -0.075352 0.739564 1.100744 5 O 5 1.7500 1.100 -0.075352 0.739564 -1.100744 6 O 6 1.7500 1.100 0.006590 -2.885751 -0.000000 7 Mg 7 1.5105 1.100 -0.674567 2.329741 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 269 RedAO= T EigKep= 1.33D-05 NBF= 168 101 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 168 101 Initial guess from the checkpoint file: "/var/tmp/pbs.3877932.cx1b/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') 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') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1981149172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2628288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 521 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 916 215. Error on total polarization charges = 0.01751 SCF Done: E(RwB97XD) = -577.304626087 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 269 NBasis= 269 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 269 NOA= 28 NOB= 28 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.68542510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1981152858. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.21D-14 4.76D-09 XBig12= 3.18D+01 1.85D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.21D-14 4.76D-09 XBig12= 5.27D+00 4.75D-01. 21 vectors produced by pass 2 Test12= 3.21D-14 4.76D-09 XBig12= 2.03D-01 1.01D-01. 21 vectors produced by pass 3 Test12= 3.21D-14 4.76D-09 XBig12= 4.12D-03 1.77D-02. 21 vectors produced by pass 4 Test12= 3.21D-14 4.76D-09 XBig12= 1.04D-04 1.67D-03. 21 vectors produced by pass 5 Test12= 3.21D-14 4.76D-09 XBig12= 1.60D-06 2.15D-04. 21 vectors produced by pass 6 Test12= 3.21D-14 4.76D-09 XBig12= 2.01D-08 2.31D-05. 18 vectors produced by pass 7 Test12= 3.21D-14 4.76D-09 XBig12= 2.00D-10 3.23D-06. 8 vectors produced by pass 8 Test12= 3.21D-14 4.76D-09 XBig12= 1.73D-12 2.72D-07. 3 vectors produced by pass 9 Test12= 3.21D-14 4.76D-09 XBig12= 1.61D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 21 vectors. Isotropic polarizability for W= 0.000000 72.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (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') (A') (A") (A") (A") (A') (A') (A') (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 -- -46.98978 -19.26564 -19.22114 -19.21617 -19.21617 Alpha occ. eigenvalues -- -10.44967 -10.35910 -3.24219 -1.97300 -1.97156 Alpha occ. eigenvalues -- -1.97130 -1.21567 -1.14083 -1.09014 -1.05892 Alpha occ. eigenvalues -- -0.65922 -0.65174 -0.56645 -0.55933 -0.53574 Alpha occ. eigenvalues -- -0.48584 -0.47941 -0.44035 -0.39500 -0.39169 Alpha occ. eigenvalues -- -0.36861 -0.35224 -0.26728 Alpha virt. eigenvalues -- 0.03189 0.05377 0.05782 0.06301 0.07961 Alpha virt. eigenvalues -- 0.09986 0.10158 0.10791 0.11036 0.12574 Alpha virt. eigenvalues -- 0.13329 0.13896 0.14804 0.15595 0.16015 Alpha virt. eigenvalues -- 0.17041 0.17950 0.18428 0.18586 0.19701 Alpha virt. eigenvalues -- 0.21246 0.22810 0.23261 0.24348 0.27886 Alpha virt. eigenvalues -- 0.28132 0.28436 0.29017 0.29902 0.31859 Alpha virt. eigenvalues -- 0.32752 0.32979 0.35038 0.35293 0.36920 Alpha virt. eigenvalues -- 0.37444 0.38245 0.38742 0.39323 0.40177 Alpha virt. eigenvalues -- 0.40857 0.41928 0.43976 0.44409 0.45669 Alpha virt. eigenvalues -- 0.47568 0.48180 0.48401 0.49457 0.50495 Alpha virt. eigenvalues -- 0.52111 0.52212 0.54366 0.54441 0.57264 Alpha virt. eigenvalues -- 0.57911 0.58615 0.60874 0.61197 0.61952 Alpha virt. eigenvalues -- 0.62430 0.62936 0.64250 0.65076 0.67203 Alpha virt. eigenvalues -- 0.69997 0.70234 0.70947 0.71320 0.74817 Alpha virt. eigenvalues -- 0.76361 0.77991 0.79202 0.81062 0.82728 Alpha virt. eigenvalues -- 0.84014 0.84606 0.84955 0.86527 0.89416 Alpha virt. eigenvalues -- 0.89712 0.90031 0.93276 0.95526 0.96988 Alpha virt. eigenvalues -- 0.97735 0.98178 0.99694 1.01845 1.05129 Alpha virt. eigenvalues -- 1.05858 1.06907 1.11871 1.15050 1.16258 Alpha virt. eigenvalues -- 1.17529 1.17707 1.21069 1.23761 1.25197 Alpha virt. eigenvalues -- 1.29433 1.29677 1.32951 1.33951 1.36028 Alpha virt. eigenvalues -- 1.41121 1.53344 1.53575 1.56496 1.73573 Alpha virt. eigenvalues -- 1.78846 1.82882 1.84516 1.85067 1.87928 Alpha virt. eigenvalues -- 1.89145 1.92203 1.95595 1.96816 2.04107 Alpha virt. eigenvalues -- 2.05704 2.08709 2.13292 2.13777 2.15688 Alpha virt. eigenvalues -- 2.17088 2.17933 2.20725 2.25124 2.31631 Alpha virt. eigenvalues -- 2.32914 2.37202 2.37504 2.41683 2.45578 Alpha virt. eigenvalues -- 2.45639 2.47196 2.53602 2.54920 2.65471 Alpha virt. eigenvalues -- 2.86546 2.87847 2.94191 2.96574 3.00166 Alpha virt. eigenvalues -- 3.01200 3.05386 3.11251 3.12613 3.19974 Alpha virt. eigenvalues -- 3.20527 3.21096 3.25624 3.25951 3.32975 Alpha virt. eigenvalues -- 3.34305 3.36266 3.37788 3.40963 3.44182 Alpha virt. eigenvalues -- 3.51187 3.53720 3.54889 3.55329 3.56263 Alpha virt. eigenvalues -- 3.62465 3.62532 3.63554 3.72069 3.74236 Alpha virt. eigenvalues -- 3.81404 3.84307 4.01441 4.08338 4.18120 Alpha virt. eigenvalues -- 4.62844 4.69235 4.74403 4.79682 4.83247 Alpha virt. eigenvalues -- 5.12480 5.20699 5.24446 5.25506 5.28569 Alpha virt. eigenvalues -- 5.28814 5.30100 5.33134 5.35768 5.40725 Alpha virt. eigenvalues -- 5.50651 5.52039 5.60376 5.62401 5.63341 Alpha virt. eigenvalues -- 5.71124 5.71947 5.85449 5.94139 5.99130 Alpha virt. eigenvalues -- 6.07302 6.16415 6.25122 6.30791 6.41589 Alpha virt. eigenvalues -- 6.42050 6.42905 6.53085 6.54501 6.54791 Alpha virt. eigenvalues -- 6.56094 6.56496 6.59469 6.60422 6.60509 Alpha virt. eigenvalues -- 6.62880 6.68360 6.70751 6.73788 6.75733 Alpha virt. eigenvalues -- 6.85707 6.85769 6.93598 6.95026 7.00733 Alpha virt. eigenvalues -- 7.03185 7.10906 7.17453 7.24973 7.25423 Alpha virt. eigenvalues -- 7.31339 7.32211 7.39164 7.41353 7.64181 Alpha virt. eigenvalues -- 23.37974 23.70801 44.19544 44.23866 44.27251 Alpha virt. eigenvalues -- 44.54940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.593041 -1.028403 0.065686 -0.101907 -0.101907 0.065315 2 C -1.028403 7.721071 0.030338 -0.083066 -0.083066 -0.019499 3 O 0.065686 0.030338 8.491013 -0.069623 -0.069623 -0.076104 4 O -0.101907 -0.083066 -0.069623 9.109876 -0.165526 0.005777 5 O -0.101907 -0.083066 -0.069623 -0.165526 9.109876 0.005777 6 O 0.065315 -0.019499 -0.076104 0.005777 0.005777 8.610664 7 Mg -0.542406 0.035797 0.019792 0.281923 0.281923 -0.007040 7 1 C -0.542406 2 C 0.035797 3 O 0.019792 4 O 0.281923 5 O 0.281923 6 O -0.007040 7 Mg 10.476144 Mulliken charges: 1 1 C 2.050581 2 C -0.573172 3 O -0.391479 4 O -0.977454 5 O -0.977454 6 O -0.584890 7 Mg 1.453866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.050581 2 C -0.573172 3 O -0.391479 4 O -0.977454 5 O -0.977454 6 O -0.584890 7 Mg 1.453866 APT charges: 1 1 C 2.602540 2 C 0.515883 3 O -1.100556 4 O -1.429594 5 O -1.429594 6 O -1.065110 7 Mg 1.906431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 2.602540 2 C 0.515883 3 O -1.100556 4 O -1.429594 5 O -1.429594 6 O -1.065110 7 Mg 1.906431 Electronic spatial extent (au): = 785.7045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9320 Y= 22.7973 Z= 0.0000 Tot= 23.5565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1382 YY= -15.5719 ZZ= -47.1018 XY= -12.6076 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5342 YY= 18.0321 ZZ= -13.4979 XY= -12.6076 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6220 YYY= 224.5340 ZZZ= 0.0000 XYY= -37.9124 XXY= 30.9493 XXZ= -0.0000 XZZ= -3.2494 YZZ= 8.6913 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3424 YYYY= -511.6244 ZZZZ= -143.4739 XXXY= 25.4944 XXXZ= -0.0000 YYYX= -50.6316 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -97.7511 XXZZ= -38.7004 YYZZ= -125.5981 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 10.0591 N-N= 3.115393169604D+02 E-N=-1.992597199998D+03 KE= 5.748239827586D+02 Symmetry A' KE= 4.726636823713D+02 Symmetry A" KE= 1.021603003874D+02 Exact polarizability: 60.797 3.684 97.612 -0.000 0.000 60.104 Approx polarizability: 47.359 3.809 71.155 0.000 -0.000 48.650 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. Full mass-weighted force constant matrix: Low frequencies --- -514.9976 -57.3581 -12.0473 0.0010 0.0012 0.0021 Low frequencies --- 60.2518 91.4003 116.8207 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 217.9755050 272.2236007 67.1390648 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 -- -514.9952 91.3480 112.6159 Red. masses -- 13.0175 17.8277 16.2440 Frc consts -- 2.0342 0.0876 0.1214 IR Inten -- 476.8793 107.1679 17.4336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.46 -0.40 0.00 -0.33 -0.09 -0.00 0.00 0.00 -0.33 2 6 0.49 0.38 0.00 0.10 -0.17 -0.00 -0.00 0.00 -0.18 3 8 0.28 -0.09 -0.00 -0.11 0.09 -0.00 0.00 -0.00 -0.24 4 8 -0.06 -0.04 0.03 -0.39 -0.12 -0.00 -0.26 -0.24 -0.23 5 8 -0.06 -0.04 -0.03 -0.39 -0.12 0.00 0.26 0.24 -0.23 6 8 -0.26 0.27 -0.00 0.39 -0.15 0.00 -0.00 0.00 0.59 7 12 0.04 -0.06 -0.00 0.45 0.33 0.00 -0.00 -0.00 0.32 4 5 6 A" A' A" Frequencies -- 273.4588 373.0105 397.4096 Red. masses -- 16.8528 19.7668 13.2211 Frc consts -- 0.7425 1.6204 1.2303 IR Inten -- 48.2436 193.5822 0.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.22 -0.03 -0.16 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.24 0.26 -0.22 -0.00 0.00 -0.00 0.83 3 8 0.00 -0.00 0.36 0.11 -0.40 0.00 0.00 -0.00 -0.40 4 8 0.01 0.36 -0.38 0.16 -0.00 -0.04 -0.22 -0.06 -0.00 5 8 -0.01 -0.36 -0.38 0.16 -0.00 0.04 0.22 0.06 -0.00 6 8 -0.00 -0.00 -0.21 -0.09 -0.29 0.00 -0.00 -0.00 -0.20 7 12 -0.00 0.00 0.40 -0.34 0.65 -0.00 -0.00 0.00 -0.01 7 8 9 A' A" A' Frequencies -- 483.4044 600.2751 608.5739 Red. masses -- 14.9607 15.2456 15.3780 Frc consts -- 2.0598 3.2366 3.3557 IR Inten -- 42.7310 0.2336 77.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.53 0.05 -0.00 0.00 0.00 0.30 -0.09 -0.14 0.00 2 6 -0.18 0.06 0.00 0.00 -0.00 -0.33 -0.26 0.34 -0.00 3 8 0.46 0.21 -0.00 0.00 0.00 -0.44 -0.35 -0.07 -0.00 4 8 -0.21 -0.34 -0.01 -0.24 0.47 0.13 0.21 -0.35 0.14 5 8 -0.21 -0.34 0.01 0.24 -0.47 0.13 0.21 -0.35 -0.14 6 8 -0.24 0.14 0.00 -0.00 -0.00 0.09 0.31 0.40 0.00 7 12 -0.04 0.17 -0.00 0.00 -0.00 0.07 -0.08 0.15 0.00 10 11 12 A' A' A' Frequencies -- 755.7228 863.8023 1045.2851 Red. masses -- 15.3360 13.9198 14.3200 Frc consts -- 5.1605 6.1195 9.2186 IR Inten -- 23.1274 500.6965 413.7796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.02 -0.00 0.13 0.59 0.00 0.26 0.12 0.00 2 6 0.14 -0.23 -0.00 0.39 0.11 0.00 0.56 0.14 0.00 3 8 -0.04 0.66 0.00 -0.11 -0.31 0.00 -0.47 0.15 -0.00 4 8 0.22 -0.15 0.25 -0.11 -0.06 0.40 -0.00 -0.16 -0.36 5 8 0.22 -0.15 -0.25 -0.11 -0.06 -0.40 -0.00 -0.16 0.36 6 8 -0.23 -0.27 0.00 -0.08 -0.04 -0.00 -0.15 -0.02 -0.00 7 12 -0.02 0.04 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 13 14 15 A' A" A' Frequencies -- 1316.5485 1431.1794 1698.3144 Red. masses -- 13.1452 12.9725 13.3912 Frc consts -- 13.4243 15.6553 22.7566 IR Inten -- 1011.1552 971.3800 341.6082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.52 0.65 -0.00 -0.00 0.00 0.87 0.05 -0.08 -0.00 2 6 -0.14 0.04 0.00 -0.00 0.00 -0.02 -0.16 0.79 0.00 3 8 0.26 -0.10 -0.00 0.00 -0.00 -0.04 0.03 0.04 -0.00 4 8 0.10 -0.17 -0.25 0.04 -0.13 -0.32 -0.01 0.01 0.00 5 8 0.10 -0.17 0.25 -0.04 0.13 -0.32 -0.01 0.01 -0.00 6 8 0.02 -0.03 -0.00 0.00 -0.00 0.01 0.06 -0.58 -0.00 7 12 0.01 -0.03 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 12 and mass 23.98504 Molecular mass: 111.96470 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 214.236271282.525161345.11822 X -0.17400 0.00000 0.98475 Y 0.98475 0.00000 0.17400 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40429 0.06753 0.06439 Rotational constants (GHZ): 8.42407 1.40718 1.34170 1 imaginary frequencies ignored. Zero-point vibrational energy 60118.0 (Joules/Mol) 14.36855 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.43 162.03 393.45 536.68 571.78 (Kelvin) 695.51 863.66 875.60 1087.32 1242.82 1503.93 1894.22 2059.15 2443.50 Zero-point correction= 0.022898 (Hartree/Particle) Thermal correction to Energy= 0.029051 Thermal correction to Enthalpy= 0.029995 Thermal correction to Gibbs Free Energy= -0.008037 Sum of electronic and zero-point Energies= -577.281728 Sum of electronic and thermal Energies= -577.275575 Sum of electronic and thermal Enthalpies= -577.274631 Sum of electronic and thermal Free Energies= -577.312663 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.230 19.793 80.045 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.055 Rotational 0.889 2.981 27.405 Vibrational 16.452 13.832 12.585 Vibration 1 0.602 1.955 3.631 Vibration 2 0.607 1.939 3.223 Vibration 3 0.676 1.722 1.574 Vibration 4 0.744 1.528 1.067 Vibration 5 0.764 1.476 0.972 Vibration 6 0.840 1.287 0.701 Vibration 7 0.958 1.031 0.449 Vibration 8 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.497246D+04 3.696572 8.511671 Total V=0 0.169354D+15 14.228794 32.763010 Vib (Bot) 0.490671D-09 -9.309209 -21.435246 Vib (Bot) 1 0.225026D+01 0.352232 0.811044 Vib (Bot) 2 0.181765D+01 0.259510 0.597545 Vib (Bot) 3 0.705477D+00 -0.151517 -0.348882 Vib (Bot) 4 0.487074D+00 -0.312405 -0.719339 Vib (Bot) 5 0.449344D+00 -0.347422 -0.799968 Vib (Bot) 6 0.344964D+00 -0.462226 -1.064314 Vib (Bot) 7 0.248681D+00 -0.604357 -1.391583 Vib (Bot) 8 0.243194D+00 -0.614048 -1.413898 Vib (V=0) 0.167114D+02 1.223013 2.816092 Vib (V=0) 1 0.280514D+01 0.447954 1.031452 Vib (V=0) 2 0.238517D+01 0.377519 0.869269 Vib (V=0) 3 0.136469D+01 0.135036 0.310931 Vib (V=0) 4 0.119803D+01 0.078466 0.180676 Vib (V=0) 5 0.117224D+01 0.069017 0.158918 Vib (V=0) 6 0.110745D+01 0.044326 0.102064 Vib (V=0) 7 0.105843D+01 0.024662 0.056785 Vib (V=0) 8 0.105601D+01 0.023667 0.054494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465667D+08 7.668076 17.656397 Rotational 0.217623D+06 5.337705 12.290521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013231 -0.000000649 -0.000000000 2 6 -0.000065975 0.000001407 -0.000000000 3 8 -0.000046850 -0.000057528 -0.000000000 4 8 0.000047027 0.000011222 -0.000006021 5 8 0.000047027 0.000011222 0.000006021 6 8 -0.000137523 0.000004562 -0.000000000 7 12 0.000143064 0.000029765 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143064 RMS 0.000051208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13184 0.00580 0.00771 0.04824 0.08011 Eigenvalues --- 0.10352 0.13741 0.21006 0.21938 0.33394 Eigenvalues --- 0.39114 0.60650 0.88395 1.02317 1.49182 Eigenvectors required to have negative eigenvalues: X2 X1 Y1 Y2 X3 1 0.46836 -0.42613 -0.39462 0.38724 0.30544 X6 Y6 Y7 Y3 X4 1 -0.29615 0.28874 -0.08918 -0.08605 -0.05379 Angle between quadratic step and forces= 86.66 degrees. ClnCor: largest displacement from symmetrization is 5.32D-10 for atom 5. Linear search not attempted -- option 19 set. ClnCor: largest displacement from symmetrization is 4.47D-15 for atom 6. B after Tr= -0.000056 -0.000041 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000012 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.28066 0.00001 0.00000 0.00066 0.00060 0.28126 Y1 0.22159 -0.00000 0.00000 0.00016 0.00013 0.22172 Z1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 X2 -0.13728 -0.00007 0.00000 -0.00019 -0.00017 -0.13745 Y2 -3.17294 0.00000 0.00000 0.00036 0.00032 -3.17262 Z2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 X3 2.08358 -0.00005 0.00000 0.00021 0.00019 2.08377 Y3 -1.74104 -0.00006 0.00000 -0.00022 -0.00021 -1.74125 Z3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 X4 -0.14432 0.00005 0.00000 0.00082 0.00073 -0.14359 Y4 1.39247 0.00001 0.00000 0.00026 0.00022 1.39269 Z4 2.08010 -0.00001 0.00000 0.00000 0.00000 2.08010 X5 -0.14432 0.00005 0.00000 0.00082 0.00073 -0.14359 Y5 1.39247 0.00001 0.00000 0.00026 0.00022 1.39269 Z5 -2.08010 0.00001 0.00000 -0.00000 -0.00000 -2.08010 X6 0.02110 -0.00014 0.00000 -0.00083 -0.00076 0.02034 Y6 -5.45813 0.00000 0.00000 0.00033 0.00029 -5.45784 Z6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 X7 -1.28131 0.00014 0.00000 -0.00116 -0.00132 -1.28263 Y7 4.39572 0.00003 0.00000 -0.00089 -0.00096 4.39476 Z7 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy= 3.054151D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.926784D+01 0.235565D+02 0.785760D+02 x -0.234768D+01 -0.596721D+01 -0.199045D+02 y 0.896556D+01 0.227882D+02 0.760131D+02 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.728374D+02 0.107934D+02 0.120093D+02 aniso 0.377097D+02 0.558800D+01 0.621749D+01 xx 0.607858D+02 0.900753D+01 0.100222D+02 yx 0.362669D+01 0.537419D+00 0.597960D+00 yy 0.976228D+02 0.144662D+02 0.160958D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.601035D+02 0.890643D+01 0.990973D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.31694990 0.08299510 0.14326982 6 -0.90600785 -0.23724322 -3.03467751 8 1.52322889 0.39886599 -2.21205661 8 0.73308927 -1.95827309 1.38361518 8 -0.32075342 2.06624554 1.38361518 8 -1.31778846 -0.34507027 -5.28545292 12 -0.12190585 -0.03192173 4.57692443 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.926784D+01 0.235565D+02 0.785760D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.926784D+01 0.235565D+02 0.785760D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.728374D+02 0.107934D+02 0.120093D+02 aniso 0.377097D+02 0.558800D+01 0.621749D+01 xx 0.646176D+02 0.957533D+01 0.106540D+02 yx 0.118202D+01 0.175157D+00 0.194889D+00 yy 0.604131D+02 0.895229D+01 0.996077D+01 zx 0.117907D+02 0.174720D+01 0.194403D+01 zy 0.308747D+01 0.457515D+00 0.509054D+00 zz 0.934816D+02 0.138525D+02 0.154130D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-12-12-1\Freq\RwB97XD\Gen\C2Mg1O4\RZEPA\19-Mar-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\Def2 -TZVPPD\\0,1\C,0.148517568,0.1172614457,0.\C,-0.0726448666,-1.67904824 32,0.\O,1.1025807944,-0.9213197036,0.\O,-0.076372113,0.7368651078,1.10 07437615\O,-0.076372113,0.7368651078,-1.1007437615\O,0.0111631908,-2.8 883191937,0.\Mg,-0.6780394606,2.3261154791,0.\\Version=ES64L-G16RevA.0 3\State=1-A'\HF=-577.3046261\RMSD=2.533e-09\RMSF=5.121e-05\ZeroPoint=0 .0228977\Thermal=0.0290511\Dipole=-2.3476809,8.9655558,0.\DipoleDeriv= 1.1319974,0.4065759,0.,-0.1175977,4.0426709,0.,0.,0.,2.6329508,0.49282 65,-0.1542043,0.,0.3460404,1.2682121,0.,0.,0.,-0.2133892,-1.5438787,-1 .0343599,0.,0.1028531,-1.4176363,0.,0.,0.,-0.3401533,-0.7517967,0.1225 233,0.1682444,0.1310755,-1.82237,-0.5537738,0.0594408,-0.8099734,-1.71 46147,-0.7517967,0.1225233,-0.1682444,0.1310755,-1.8223699,0.5537737,- 0.0594408,0.8099733,-1.7146147,-0.368765,0.7131583,0.,-0.5089225,-2.45 71785,0.,0.,0.,-0.3693879,1.7914133,-0.1762166,0.,-0.0845243,2.2086717 ,0.,0.,0.,1.719209\Polar=60.7858382,3.6266858,97.6228361,0.,0.,60.1035 367\Quadrupole=-3.3421267,13.3774536,-10.0353269,-9.399247,0.,0.\PG=CS [SG(C2Mg1O2),X(O2)]\NImag=1\\0.25143611,-0.22954135,0.40506957,0.,0.0 0000001,0.66479002,0.12900217,0.06889369,0.,0.21195863,0.08612697,-0.0 1382307,0.,-0.15140267,0.74790459,0.,0.,-0.02950690,0.,0.,0.06101050,- 0.14452397,0.12747398,0.,-0.22044192,-0.02155405,0.,0.30541795,0.01303 454,-0.12455422,0.,0.02938448,0.00509803,0.,-0.05348414,0.25746066,0., 0.,-0.06300976,0.,0.,-0.00030447,0.,0.,0.06940210,-0.09396561,0.028135 55,0.02556922,-0.01973392,-0.01087613,-0.00312931,0.00838182,0.0407355 7,0.03206372,0.07854907,0.05405057,-0.12899273,-0.10495947,-0.01790533 ,-0.02487714,-0.02502651,0.01224779,-0.02582111,-0.02998498,-0.0688288 0,0.19453709,0.07033571,-0.08999889,-0.30955607,-0.01831039,-0.0232179 4,-0.00307594,0.00249734,-0.01208995,0.00048881,-0.05480979,0.13110848 ,0.45710647,-0.09396561,0.02813555,-0.02556922,-0.01973392,-0.01087613 ,0.00312931,0.00838182,0.04073557,-0.03206372,0.03209823,-0.00365722,- 0.00435407,0.07854907,0.05405057,-0.12899272,0.10495946,-0.01790533,-0 .02487715,0.02502650,0.01224780,-0.02582111,0.02998498,-0.00365722,0.0 2930631,-0.01005948,-0.06882880,0.19453709,-0.07033571,0.08999889,-0.3 0955606,0.01831039,0.02321794,-0.00307593,-0.00249734,0.01208995,0.000 48880,0.00435407,0.01005948,-0.12184450,0.05480979,-0.13110848,0.45710 647,-0.04904367,-0.04925506,0.,-0.07880945,0.11093820,0.,0.04332504,-0 .07049089,0.,0.00777850,0.01272043,0.00890521,0.00777851,0.01272043,-0 .00890521,0.06750237,0.00563650,0.04754384,0.,0.08563011,-0.69271288,0 .,-0.07847915,-0.09073124,0.,0.00168119,-0.02123528,-0.01098277,0.0016 8119,-0.02123528,0.01098276,-0.01388621,0.77294239,0.,0.,0.01304564,0. ,0.,-0.02188539,0.,0.,-0.00402672,-0.00073607,0.00473514,0.00007717,0. 00073607,-0.00473514,0.00007716,0.,0.,0.01178409,0.00106058,0.02615764 ,0.,-0.00224160,-0.00235619,0.,-0.00054075,0.00008487,0.,-0.01310810,0 .01137256,-0.00426402,-0.01310810,0.01137256,0.00426402,0.00146871,-0. 00226363,0.,0.02646926,0.01664222,-0.05625069,0.00000001,0.00330505,0. 00328761,0.,0.00154776,0.00436901,0.,0.01280985,-0.02291714,0.01524055 ,0.01280985,-0.02291713,-0.01524055,-0.00274691,0.00542845,0.,-0.04436 781,0.08899988,0.,0.,0.03379312,0.,0.,-0.00316186,0.,0.,-0.00303876,-0 .00331185,0.01406785,-0.02319594,0.00331185,-0.01406785,-0.02319594,0. ,0.,0.00092804,0.,0.,0.01787135\\-0.00001323,0.00000065,0.,0.00006597, -0.00000141,0.,0.00004685,0.00005753,0.,-0.00004703,-0.00001122,0.0000 0602,-0.00004703,-0.00001122,-0.00000602,0.00013752,-0.00000456,0.,-0. 00014306,-0.00002976,0.\\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 43 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 44.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 11 Scr= 2 Normal termination of Gaussian 16 at Sun Mar 19 07:21:48 2017.