Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10061526/Gau-4628.inp" -scrdir="/rds/general/user/rzepa/home/run/10061526/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 4629. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Dec-2019 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=/var/tmp/pbs.819096.pbs/chk.chk %rwf=/var/tmp/pbs.819096.pbs/rwf ---------------------------------------------------------------------- # polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) scf=conver=12 ---------------------------------------------------------------------- 1/38=1,83=21,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,36=2,47=8,70=2101,72=1,74=-58,75=-7/1,2,3; 4//1; 5/5=2,6=12,38=5,53=1,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 10/6=1,13=10,46=8,60=-2,72=3,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10226 1.282 0.20102 C -0.52983 -0.06406 0.73904 O 0.53061 -0.88163 1.15859 C -1.39168 -0.78639 -0.31122 O -2.53535 0.01456 -0.58463 O 1.03843 1.57392 -0.08437 H -1.16727 0.1359 1.60653 H -0.91875 2.00564 0.05512 H 1.27225 -0.81877 0.52729 H -1.66906 -1.75778 0.10419 H -0.79514 -0.95285 -1.21366 H -3.07235 -0.4295 -1.24701 O 2.67057 -0.70043 -0.66246 H 2.44834 -1.05616 -1.52887 H 2.41045 0.23276 -0.69362 Using perturbation frequencies: 0.077357 0.104503 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102256 1.282004 0.201019 2 6 0 -0.529825 -0.064055 0.739037 3 8 0 0.530608 -0.881628 1.158593 4 6 0 -1.391681 -0.786386 -0.311224 5 8 0 -2.535352 0.014558 -0.584626 6 8 0 1.038433 1.573922 -0.084373 7 1 0 -1.167268 0.135896 1.606531 8 1 0 -0.918748 2.005638 0.055116 9 1 0 1.272249 -0.818769 0.527289 10 1 0 -1.669059 -1.757780 0.104187 11 1 0 -0.795136 -0.952851 -1.213664 12 1 0 -3.072346 -0.429496 -1.247007 13 8 0 2.670572 -0.700429 -0.662464 14 1 0 2.448335 -1.056161 -1.528865 15 1 0 2.410453 0.232760 -0.693617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511342 0.000000 3 O 2.449238 1.403200 0.000000 4 C 2.490632 1.538703 2.421699 0.000000 5 O 2.853702 2.404247 3.638966 1.422759 0.000000 6 O 1.211543 2.412552 2.798674 3.395286 3.931133 7 H 2.103159 1.094925 2.029479 2.139801 2.586029 8 H 1.100724 2.214190 3.413883 2.855393 2.643308 9 H 2.531593 1.965172 0.975975 2.792969 4.053223 10 H 3.421189 2.137661 2.591901 1.092296 2.089524 11 H 2.734225 2.161802 2.718506 1.094520 2.088042 12 H 3.721216 3.246896 4.355756 1.956450 0.961403 13 O 3.516279 3.551298 2.815764 4.078316 5.255370 14 H 3.868466 3.872608 3.306141 4.037468 5.184126 15 H 2.866181 3.284179 2.864674 3.954884 4.951816 6 7 8 9 10 6 O 0.000000 7 H 3.129248 0.000000 8 H 2.009078 2.442250 0.000000 9 H 2.480679 2.833265 3.605647 0.000000 10 H 4.297244 2.468773 3.837797 3.116416 0.000000 11 H 3.319918 3.045875 3.221450 2.706100 1.774368 12 H 4.718464 3.477308 3.501912 4.709051 2.357812 13 O 2.858451 4.536165 4.552026 1.839789 4.531903 14 H 3.315376 4.931966 4.818802 2.380610 4.484647 15 H 2.013041 4.254427 3.845423 1.972773 4.608813 11 12 13 14 15 11 H 0.000000 12 H 2.336814 0.000000 13 O 3.518333 5.778945 0.000000 14 H 3.260388 5.563279 0.962593 0.000000 15 H 3.457155 5.550307 0.969265 1.536357 0.000000 Stoichiometry C3H8O4 Framework group C1[X(C3H8O4)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102256 1.282004 0.201019 2 6 0 -0.529825 -0.064055 0.739037 3 8 0 0.530608 -0.881628 1.158593 4 6 0 -1.391681 -0.786386 -0.311224 5 8 0 -2.535352 0.014558 -0.584626 6 8 0 1.038433 1.573922 -0.084373 7 1 0 -1.167268 0.135896 1.606531 8 1 0 -0.918748 2.005638 0.055116 9 1 0 1.272249 -0.818769 0.527289 10 1 0 -1.669059 -1.757780 0.104187 11 1 0 -0.795136 -0.952851 -1.213664 12 1 0 -3.072346 -0.429496 -1.247007 13 8 0 2.670572 -0.700429 -0.662464 14 1 0 2.448335 -1.056161 -1.528865 15 1 0 2.410453 0.232760 -0.693617 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4108475 1.4653143 1.2910741 Standard basis: def2TZVPP (5D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 329 symmetry adapted basis functions of A symmetry. 329 basis functions, 493 primitive gaussians, 372 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1000955724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 325.0932446257 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: 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). 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 -0.102256 1.282004 0.201019 2 C 2 1.9255 1.100 -0.529825 -0.064055 0.739037 3 O 3 1.7500 1.100 0.530608 -0.881628 1.158593 4 C 4 1.9255 1.100 -1.391681 -0.786386 -0.311224 5 O 5 1.7500 1.100 -2.535352 0.014558 -0.584626 6 O 6 1.7500 1.100 1.038433 1.573922 -0.084373 7 H 7 1.4430 1.100 -1.167268 0.135896 1.606531 8 H 8 1.4430 1.100 -0.918748 2.005638 0.055116 9 H 9 1.4430 1.100 1.272249 -0.818769 0.527289 10 H 10 1.4430 1.100 -1.669059 -1.757780 0.104187 11 H 11 1.4430 1.100 -0.795136 -0.952851 -1.213664 12 H 12 1.4430 1.100 -3.072346 -0.429496 -1.247007 13 O 13 1.7500 1.100 2.670572 -0.700429 -0.662464 14 H 14 1.4430 1.100 2.448335 -1.056161 -1.528865 15 H 15 1.4430 1.100 2.410453 0.232760 -0.693617 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 21088 LenC2= 7637 LenP2D= 16713. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 329 RedAO= T EigKep= 2.33D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5164032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1275 895. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 689 177. Restarting incremental Fock formation. Error on total polarization charges = 0.00813 SCF Done: E(RwB97XD) = -420.079735237 A.U. after 21 cycles NFock= 21 Conv=0.56D-12 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 329 NBasis= 329 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 329 NOA= 29 NOB= 29 NVA= 300 NVB= 300 **** Warning!!: The largest alpha MO coefficient is 0.15031156D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 5164032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1275 895. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 689 177. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 21088 LenC2= 7876 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=2.25D-02 Max=1.22D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.44D-03 Max=3.98D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=3.19D-03 Max=1.49D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=1.68D-03 Max=1.19D-01 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=1.05D-03 Max=5.14D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=6.95D-04 Max=2.55D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=2.45D-04 Max=1.22D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=9.80D-05 Max=4.46D-03 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=4.88D-05 Max=2.76D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=2.43D-05 Max=8.94D-04 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=1.12D-05 Max=3.47D-04 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=4.33D-06 Max=1.16D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=1.83D-06 Max=4.10D-05 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=8.42D-07 Max=2.65D-05 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=4.38D-07 Max=1.53D-05 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=1.73D-07 Max=6.08D-06 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=5.24D-08 Max=2.22D-06 NDo= 6 LinEq1: Iter= 17 NonCon= 5 RMS=1.42D-08 Max=6.83D-07 NDo= 6 LinEq1: Iter= 18 NonCon= 2 RMS=3.74D-09 Max=1.30D-07 NDo= 6 LinEq1: Iter= 19 NonCon= 0 RMS=1.21D-09 Max=2.68D-08 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 0.526306D+01 0.857874D+01 0.489516D+01 2 -0.133599D+02 0.780325D+00 -0.706293D+01 3 0.959740D+01 0.133057D+02 -0.309993D+01 w= 0.077357 a.u., Optical Rotation Beta= -0.9812 au. Molar Mass = 108.0938 grams/mole, [Alpha] ( 5890.0 A) = -351.20 deg. Dipole-magnetic dipole polarizability for W= 0.104503: 1 2 3 1 0.609499D+01 0.992842D+01 0.496315D+01 2 -0.135708D+02 0.831348D+00 -0.726873D+01 3 0.101245D+02 0.135800D+02 -0.315056D+01 w= 0.104503 a.u., Optical Rotation Beta= -1.2586 au. Molar Mass = 108.0938 grams/mole, [Alpha] ( 4360.0 A) = -822.17 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.104503 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 0.526306D+01 0.857874D+01 0.489516D+01 2 -0.133599D+02 0.780325D+00 -0.706293D+01 3 0.959740D+01 0.133057D+02 -0.309993D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.104503: 1 2 3 1 0.609499D+01 0.992842D+01 0.496315D+01 2 -0.135708D+02 0.831348D+00 -0.726873D+01 3 0.101245D+02 0.135800D+02 -0.315056D+01 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.27273 -19.26232 -19.26077 -19.25287 -10.39048 Alpha occ. eigenvalues -- -10.35197 -10.34218 -1.17806 -1.13928 -1.12954 Alpha occ. eigenvalues -- -1.12018 -0.86917 -0.76131 -0.68825 -0.64101 Alpha occ. eigenvalues -- -0.62206 -0.61160 -0.57005 -0.56130 -0.54600 Alpha occ. eigenvalues -- -0.50600 -0.49502 -0.48428 -0.45996 -0.44361 Alpha occ. eigenvalues -- -0.41754 -0.38673 -0.37514 -0.35195 Alpha virt. eigenvalues -- 0.02637 0.10548 0.11941 0.14169 0.17177 Alpha virt. eigenvalues -- 0.18844 0.18965 0.20296 0.21282 0.24062 Alpha virt. eigenvalues -- 0.25828 0.27045 0.28169 0.31583 0.32214 Alpha virt. eigenvalues -- 0.34634 0.35068 0.35366 0.39511 0.40652 Alpha virt. eigenvalues -- 0.41816 0.41937 0.42802 0.43750 0.47172 Alpha virt. eigenvalues -- 0.47805 0.48313 0.49734 0.50132 0.50532 Alpha virt. eigenvalues -- 0.51741 0.52386 0.55061 0.55677 0.57604 Alpha virt. eigenvalues -- 0.59015 0.59833 0.61845 0.62232 0.63674 Alpha virt. eigenvalues -- 0.65315 0.67785 0.68778 0.70126 0.72572 Alpha virt. eigenvalues -- 0.73453 0.77455 0.78886 0.80325 0.81883 Alpha virt. eigenvalues -- 0.84634 0.87062 0.87927 0.90203 0.90692 Alpha virt. eigenvalues -- 0.93211 0.94492 0.96839 0.99282 1.00520 Alpha virt. eigenvalues -- 1.02983 1.05357 1.06834 1.08117 1.10660 Alpha virt. eigenvalues -- 1.11141 1.12345 1.13532 1.15243 1.18226 Alpha virt. eigenvalues -- 1.20830 1.22683 1.26498 1.29236 1.30921 Alpha virt. eigenvalues -- 1.31114 1.33545 1.34078 1.36802 1.41811 Alpha virt. eigenvalues -- 1.42273 1.45030 1.48287 1.50377 1.51665 Alpha virt. eigenvalues -- 1.52560 1.54384 1.56198 1.56687 1.59922 Alpha virt. eigenvalues -- 1.63996 1.69199 1.72555 1.78272 1.80613 Alpha virt. eigenvalues -- 1.81191 1.84353 1.89451 1.93071 1.94970 Alpha virt. eigenvalues -- 1.97354 1.97811 2.00008 2.01617 2.04490 Alpha virt. eigenvalues -- 2.04622 2.08012 2.09330 2.11146 2.12205 Alpha virt. eigenvalues -- 2.15429 2.15860 2.16849 2.21320 2.23278 Alpha virt. eigenvalues -- 2.28139 2.30564 2.35676 2.39738 2.44720 Alpha virt. eigenvalues -- 2.49279 2.51323 2.53244 2.58232 2.59999 Alpha virt. eigenvalues -- 2.66832 2.69149 2.72963 2.75622 2.77241 Alpha virt. eigenvalues -- 2.78399 2.80543 2.82286 2.82727 2.84623 Alpha virt. eigenvalues -- 2.87977 2.90959 2.91875 2.97250 3.00643 Alpha virt. eigenvalues -- 3.02532 3.03748 3.05406 3.07351 3.10091 Alpha virt. eigenvalues -- 3.10900 3.11889 3.13891 3.16014 3.17931 Alpha virt. eigenvalues -- 3.18973 3.20773 3.21755 3.24492 3.25046 Alpha virt. eigenvalues -- 3.28128 3.31431 3.34057 3.35471 3.37836 Alpha virt. eigenvalues -- 3.39810 3.40111 3.42984 3.43459 3.45110 Alpha virt. eigenvalues -- 3.46906 3.49324 3.50879 3.52980 3.53306 Alpha virt. eigenvalues -- 3.55088 3.56215 3.58963 3.63173 3.63669 Alpha virt. eigenvalues -- 3.66614 3.69608 3.69707 3.71326 3.73262 Alpha virt. eigenvalues -- 3.78108 3.79033 3.80448 3.83898 3.84682 Alpha virt. eigenvalues -- 3.86459 3.88027 3.90777 3.91788 3.93291 Alpha virt. eigenvalues -- 3.95136 3.96517 3.99098 4.01814 4.06494 Alpha virt. eigenvalues -- 4.06844 4.10403 4.11086 4.12482 4.13930 Alpha virt. eigenvalues -- 4.16199 4.18643 4.20517 4.23237 4.25408 Alpha virt. eigenvalues -- 4.26139 4.28768 4.30856 4.32706 4.35365 Alpha virt. eigenvalues -- 4.36321 4.39842 4.44521 4.48484 4.50675 Alpha virt. eigenvalues -- 4.52392 4.55863 4.60782 4.63038 4.63456 Alpha virt. eigenvalues -- 4.70483 4.73626 4.74953 4.76417 4.80809 Alpha virt. eigenvalues -- 4.81973 4.82574 4.86842 4.90981 4.92804 Alpha virt. eigenvalues -- 4.96303 4.99995 5.02376 5.06429 5.12115 Alpha virt. eigenvalues -- 5.13289 5.16980 5.19395 5.23206 5.28363 Alpha virt. eigenvalues -- 5.31532 5.35775 5.41119 5.45337 5.51311 Alpha virt. eigenvalues -- 5.56023 5.62500 5.64787 5.66860 5.71256 Alpha virt. eigenvalues -- 5.75558 5.79372 5.85007 5.89001 6.00392 Alpha virt. eigenvalues -- 6.07031 6.09561 6.16866 6.20701 6.27354 Alpha virt. eigenvalues -- 6.41451 6.43458 6.50787 6.53386 6.58464 Alpha virt. eigenvalues -- 6.59999 6.62644 6.63948 6.67828 6.71393 Alpha virt. eigenvalues -- 6.73834 6.74815 6.78993 6.79937 6.80740 Alpha virt. eigenvalues -- 6.82852 6.87491 6.89535 6.94224 6.97859 Alpha virt. eigenvalues -- 7.00307 7.07899 7.11771 7.14667 7.15581 Alpha virt. eigenvalues -- 7.20140 7.45684 7.46405 7.49303 7.52794 Alpha virt. eigenvalues -- 7.53573 7.63465 7.78463 23.14664 23.42677 Alpha virt. eigenvalues -- 23.46092 43.79035 43.92768 44.09568 44.32826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.659146 0.264397 -0.033958 -0.014696 0.005261 0.532654 2 C 0.264397 4.946219 0.264137 0.258072 -0.069115 -0.095748 3 O -0.033958 0.264137 7.945662 -0.041371 0.003172 0.002603 4 C -0.014696 0.258072 -0.041371 4.757725 0.273762 -0.000781 5 O 0.005261 -0.069115 0.003172 0.273762 7.906804 -0.000011 6 O 0.532654 -0.095748 0.002603 -0.000781 -0.000011 7.968462 7 H -0.036680 0.415457 -0.030004 -0.035676 0.006572 0.003466 8 H 0.443856 -0.090795 0.004517 0.006171 0.007543 -0.035689 9 H -0.011344 -0.035652 0.343560 0.002141 -0.000178 0.011518 10 H 0.010397 -0.054182 0.008295 0.441502 -0.036188 -0.000426 11 H -0.018795 -0.009342 0.001536 0.393156 -0.041377 0.002506 12 H 0.000968 0.006868 -0.000329 -0.022394 0.325033 -0.000026 13 O 0.002543 0.010795 -0.028105 -0.005046 0.000030 -0.018816 14 H 0.000013 0.001130 0.000760 -0.000671 -0.000003 0.001087 15 H -0.003985 0.000892 0.002059 -0.000209 -0.000020 0.024856 7 8 9 10 11 12 1 C -0.036680 0.443856 -0.011344 0.010397 -0.018795 0.000968 2 C 0.415457 -0.090795 -0.035652 -0.054182 -0.009342 0.006868 3 O -0.030004 0.004517 0.343560 0.008295 0.001536 -0.000329 4 C -0.035676 0.006171 0.002141 0.441502 0.393156 -0.022394 5 O 0.006572 0.007543 -0.000178 -0.036188 -0.041377 0.325033 6 O 0.003466 -0.035689 0.011518 -0.000426 0.002506 -0.000026 7 H 0.585699 0.002778 0.005990 -0.013960 0.010615 -0.000241 8 H 0.002778 0.561396 0.000729 -0.000480 0.001514 -0.000240 9 H 0.005990 0.000729 0.413434 -0.000782 0.002722 -0.000009 10 H -0.013960 -0.000480 -0.000782 0.592368 -0.037750 -0.004254 11 H 0.010615 0.001514 0.002722 -0.037750 0.601289 -0.005615 12 H -0.000241 -0.000240 -0.000009 -0.004254 -0.005615 0.494352 13 O 0.000093 -0.000134 0.053350 0.000069 0.003510 0.000002 14 H 0.000038 0.000032 -0.005072 -0.000046 0.000904 0.000000 15 H 0.000039 0.000484 -0.008770 -0.000028 0.000054 0.000001 13 14 15 1 C 0.002543 0.000013 -0.003985 2 C 0.010795 0.001130 0.000892 3 O -0.028105 0.000760 0.002059 4 C -0.005046 -0.000671 -0.000209 5 O 0.000030 -0.000003 -0.000020 6 O -0.018816 0.001087 0.024856 7 H 0.000093 0.000038 0.000039 8 H -0.000134 0.000032 0.000484 9 H 0.053350 -0.005072 -0.008770 10 H 0.000069 -0.000046 -0.000028 11 H 0.003510 0.000904 0.000054 12 H 0.000002 0.000000 0.000001 13 O 7.744257 0.333935 0.334679 14 H 0.333935 0.462922 -0.021821 15 H 0.334679 -0.021821 0.432253 Mulliken charges: 1 1 C 0.200222 2 C 0.186868 3 O -0.442534 4 C -0.011684 5 O -0.381285 6 O -0.395654 7 H 0.085813 8 H 0.098318 9 H 0.228362 10 H 0.095466 11 H 0.095076 12 H 0.205884 13 O -0.431162 14 H 0.226792 15 H 0.239518 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298540 2 C 0.272681 3 O -0.214172 4 C 0.178857 5 O -0.175401 6 O -0.395654 13 O 0.035148 Electronic spatial extent (au): = 967.9069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4781 Y= -0.7676 Z= -3.6764 Tot= 5.1188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9288 YY= -43.5385 ZZ= -38.0729 XY= 2.4665 XZ= -1.6784 YZ= 6.1807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7487 YY= -1.3584 ZZ= 4.1072 XY= 2.4665 XZ= -1.6784 YZ= 6.1807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8351 YYY= -4.4351 ZZZ= -16.3835 XYY= -7.5365 XXY= -8.6336 XXZ= -20.0290 XZZ= -0.5568 YZZ= -2.3316 YYZ= -4.9393 XYZ= 0.3869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.6775 YYYY= -276.3109 ZZZZ= -147.7908 XXXY= 48.3160 XXXZ= 38.8106 YYYX= -15.5616 YYYZ= 9.7418 ZZZX= -11.7840 ZZZY= 16.2732 XXYY= -158.8640 XXZZ= -100.8210 YYZZ= -69.5682 XXYZ= 18.3025 YYXZ= -5.1671 ZZXY= -2.8515 N-N= 3.250932446257D+02 E-N=-1.638296540302D+03 KE= 4.182278921422D+02 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.104503 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 0.526306D+01 0.857874D+01 0.489516D+01 2 -0.133599D+02 0.780325D+00 -0.706293D+01 3 0.959740D+01 0.133057D+02 -0.309993D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.104503: 1 2 3 1 0.609499D+01 0.992842D+01 0.496315D+01 2 -0.135708D+02 0.831348D+00 -0.726873D+01 3 0.101245D+02 0.135800D+02 -0.315056D+01 Unable to Open any file for archive entry. 1\1\GINC-CX1-141-14-3\SP\RwB97XD\def2TZVPP\C3H8O4\RZEPA\07-Dec-2019\0\ \# polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvp p integral=(acc2e=14,grid=superfinegrid,noxctest) scf=conver=12\\Title Card Required\\0,1\C,0,-0.102256,1.282004,0.201019\C,0,-0.529825,-0.0 64055,0.739037\O,0,0.530608,-0.881628,1.158593\C,0,-1.391681,-0.786386 ,-0.311224\O,0,-2.535352,0.014558,-0.584626\O,0,1.038433,1.573922,-0.0 84373\H,0,-1.167268,0.135896,1.606531\H,0,-0.918748,2.005638,0.055116\ H,0,1.272249,-0.818769,0.527289\H,0,-1.669059,-1.75778,0.104187\H,0,-0 .795136,-0.952851,-1.213664\H,0,-3.072346,-0.429496,-1.247007\O,0,2.67 0572,-0.700429,-0.662464\H,0,2.448335,-1.056161,-1.528865\H,0,2.410453 ,0.23276,-0.693617\\Version=ES64L-G16RevC.01\State=1-A\HF=-420.0797352 \RMSD=5.591e-13\Dipole=-1.3684032,-0.3019924,-1.446406\Quadrupole=-2.0 436176,-1.0099723,3.0535899,1.833792,-1.2478855,4.5951819\PG=C01 [X(C3 H8O4)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 4 hours 5 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 30 minutes 43.3 seconds. File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 7 03:15:21 2019.