Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10061516/Gau-18345.inp" -scrdir="/rds/general/user/rzepa/home/run/10061516/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 18346. 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 6-Dec-2019 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=/var/tmp/pbs.816920.pbs/chk.chk %rwf=/var/tmp/pbs.816920.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 -0.38983 1.35171 -0.55691 C -0.929 0.4869 0.56039 O 0.00383 0.24314 1.58704 C -1.50608 -0.80131 -0.05343 O -0.6023 -1.4653 -0.92486 O 0.78161 1.59474 -0.73287 H -1.76611 1.02931 1.01084 H -1.15727 1.74276 -1.24817 H 0.8095 -0.14658 1.20631 H -2.38798 -0.56223 -0.64739 H -1.81414 -1.4457 0.77486 H 0.26149 -1.56227 -0.49923 O 2.0542 -0.87991 0.0437 H 2.92343 -1.19405 0.31048 H 2.18185 -0.02634 -0.39204 Using perturbation frequencies: 0.077357 0.104503 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389828 1.351712 -0.556913 2 6 0 -0.928997 0.486896 0.560393 3 8 0 0.003829 0.243138 1.587042 4 6 0 -1.506083 -0.801309 -0.053431 5 8 0 -0.602299 -1.465301 -0.924859 6 8 0 0.781605 1.594740 -0.732873 7 1 0 -1.766106 1.029310 1.010837 8 1 0 -1.157272 1.742755 -1.248169 9 1 0 0.809499 -0.146575 1.206311 10 1 0 -2.387980 -0.562225 -0.647387 11 1 0 -1.814138 -1.445697 0.774863 12 1 0 0.261485 -1.562272 -0.499228 13 8 0 2.054200 -0.879914 0.043695 14 1 0 2.923429 -1.194053 0.310478 15 1 0 2.181854 -0.026341 -0.392040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512277 0.000000 3 O 2.445495 1.408400 0.000000 4 C 2.476897 1.539247 2.462084 0.000000 5 O 2.848875 2.474627 3.097709 1.420246 0.000000 6 O 1.209248 2.413714 2.795312 3.381746 3.363911 7 H 2.110906 1.094470 2.020581 2.133411 3.365182 8 H 1.104409 2.213637 3.411074 2.832195 3.271719 9 H 2.606186 1.959812 0.972593 2.716164 2.876473 10 H 2.768384 2.165183 3.370761 1.089811 2.020196 11 H 3.409954 2.136443 2.610901 1.093711 2.087581 12 H 2.986443 2.595984 2.770995 1.975372 0.967826 13 O 3.363652 3.321838 2.801283 3.562475 2.887518 14 H 4.267430 4.210610 3.495597 4.461755 3.745716 15 H 2.922287 3.293620 2.955195 3.783664 3.178995 6 7 8 9 10 6 O 0.000000 7 H 3.138641 0.000000 8 H 2.011637 2.445974 0.000000 9 H 2.606413 2.838073 3.669091 0.000000 10 H 3.834850 2.381054 2.681140 3.719252 0.000000 11 H 4.272635 2.486695 3.832800 2.959280 1.769919 12 H 3.208090 3.620458 3.673825 2.283283 2.835791 13 O 2.889025 4.378954 4.342909 1.854385 4.506826 14 H 3.667882 5.236944 5.263681 2.523574 5.433947 15 H 2.169048 4.320747 3.874586 2.110104 4.608227 11 12 13 14 15 11 H 0.000000 12 H 2.438259 0.000000 13 O 3.977280 1.993541 0.000000 14 H 4.766919 2.806627 0.961985 0.000000 15 H 4.398203 2.461380 0.966823 1.551456 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 -0.389827 1.351712 -0.556913 2 6 0 -0.928997 0.486896 0.560393 3 8 0 0.003829 0.243138 1.587042 4 6 0 -1.506083 -0.801308 -0.053431 5 8 0 -0.602300 -1.465301 -0.924859 6 8 0 0.781606 1.594740 -0.732873 7 1 0 -1.766106 1.029311 1.010837 8 1 0 -1.157271 1.742755 -1.248169 9 1 0 0.809499 -0.146575 1.206311 10 1 0 -2.387980 -0.562224 -0.647387 11 1 0 -1.814139 -1.445696 0.774863 12 1 0 0.261484 -1.562272 -0.499228 13 8 0 2.054200 -0.879915 0.043695 14 1 0 2.923428 -1.194054 0.310478 15 1 0 2.181854 -0.026342 -0.392040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4510081 2.2304537 1.7954947 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 337.0871590896 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 = 337.0793124779 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 -0.389827 1.351712 -0.556913 2 C 2 1.9255 1.100 -0.928997 0.486896 0.560393 3 O 3 1.7500 1.100 0.003829 0.243138 1.587042 4 C 4 1.9255 1.100 -1.506083 -0.801308 -0.053431 5 O 5 1.7500 1.100 -0.602300 -1.465301 -0.924859 6 O 6 1.7500 1.100 0.781606 1.594740 -0.732873 7 H 7 1.4430 1.100 -1.766106 1.029311 1.010837 8 H 8 1.4430 1.100 -1.157271 1.742755 -1.248169 9 H 9 1.4430 1.100 0.809499 -0.146575 1.206311 10 H 10 1.4430 1.100 -2.387980 -0.562224 -0.647387 11 H 11 1.4430 1.100 -1.814139 -1.445696 0.774863 12 H 12 1.4430 1.100 0.261484 -1.562272 -0.499228 13 O 13 1.7500 1.100 2.054200 -0.879915 0.043695 14 H 14 1.4430 1.100 2.923428 -1.194054 0.310478 15 H 15 1.4430 1.100 2.181854 -0.026342 -0.392040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 21088 LenC2= 7751 LenP2D= 17125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 329 RedAO= T EigKep= 2.35D-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= 4808268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1243. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1250 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1243. Iteration 1 A^-1*A deviation from orthogonality is 9.80D-16 for 1014 235. Restarting incremental Fock formation. Error on total polarization charges = 0.00815 SCF Done: E(RwB97XD) = -420.084158253 A.U. after 21 cycles NFock= 21 Conv=0.54D-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 0.14503485D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 4808268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1243. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1250 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1243. Iteration 1 A^-1*A deviation from orthogonality is 9.80D-16 for 1014 235. 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=2.35D-02 Max=1.29D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.68D-03 Max=3.98D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=3.26D-03 Max=1.87D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=1.23D-03 Max=7.28D-02 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=6.47D-04 Max=3.44D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=4.12D-04 Max=1.82D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=2.01D-04 Max=1.33D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=1.04D-04 Max=7.38D-03 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=5.21D-05 Max=2.80D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=2.60D-05 Max=8.81D-04 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=1.25D-05 Max=3.23D-04 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=4.68D-06 Max=1.44D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=1.57D-06 Max=4.88D-05 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=5.69D-07 Max=2.08D-05 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=2.55D-07 Max=9.10D-06 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=1.14D-07 Max=4.68D-06 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=5.63D-08 Max=2.66D-06 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=1.59D-08 Max=6.37D-07 NDo= 6 LinEq1: Iter= 18 NonCon= 3 RMS=4.74D-09 Max=1.68D-07 NDo= 6 LinEq1: Iter= 19 NonCon= 0 RMS=1.35D-09 Max=3.65D-08 NDo= 3 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 0.206004D+01 0.100350D+02 -0.226130D+01 2 0.311307D+01 0.225261D+01 -0.204688D+02 3 0.141243D+02 0.244062D+02 -0.187226D+01 w= 0.077357 a.u., Optical Rotation Beta= -0.8135 au. Molar Mass = 108.0938 grams/mole, [Alpha] ( 5890.0 A) = -291.18 deg. Dipole-magnetic dipole polarizability for W= 0.104503: 1 2 3 1 0.298058D+01 0.116985D+02 -0.285597D+01 2 0.337489D+01 0.258267D+01 -0.209689D+02 3 0.150626D+02 0.253227D+02 -0.217593D+01 w= 0.104503 a.u., Optical Rotation Beta= -1.1291 au. Molar Mass = 108.0938 grams/mole, [Alpha] ( 4360.0 A) = -737.58 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 0.206004D+01 0.100350D+02 -0.226130D+01 2 0.311307D+01 0.225261D+01 -0.204688D+02 3 0.141243D+02 0.244062D+02 -0.187226D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.104503: 1 2 3 1 0.298058D+01 0.116985D+02 -0.285597D+01 2 0.337489D+01 0.258267D+01 -0.209689D+02 3 0.150626D+02 0.253227D+02 -0.217593D+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 -- -19.27552 -19.26923 -19.25310 -19.25300 -10.38936 Alpha occ. eigenvalues -- -10.35061 -10.33992 -1.17616 -1.14231 -1.13161 Alpha occ. eigenvalues -- -1.11939 -0.86915 -0.76029 -0.68924 -0.65400 Alpha occ. eigenvalues -- -0.61400 -0.61277 -0.58129 -0.55784 -0.53011 Alpha occ. eigenvalues -- -0.51157 -0.50203 -0.47974 -0.47155 -0.43482 Alpha occ. eigenvalues -- -0.42515 -0.39036 -0.37463 -0.34691 Alpha virt. eigenvalues -- 0.03075 0.10168 0.12989 0.16914 0.17239 Alpha virt. eigenvalues -- 0.17533 0.19354 0.20191 0.20269 0.23078 Alpha virt. eigenvalues -- 0.24935 0.25870 0.28110 0.31899 0.33158 Alpha virt. eigenvalues -- 0.33906 0.35723 0.37192 0.38089 0.40564 Alpha virt. eigenvalues -- 0.41289 0.42799 0.43282 0.43707 0.45913 Alpha virt. eigenvalues -- 0.47159 0.47958 0.48749 0.50241 0.51128 Alpha virt. eigenvalues -- 0.52407 0.54322 0.55470 0.56124 0.56779 Alpha virt. eigenvalues -- 0.57047 0.58969 0.61810 0.64429 0.65624 Alpha virt. eigenvalues -- 0.66594 0.68971 0.69511 0.72559 0.74539 Alpha virt. eigenvalues -- 0.76095 0.77822 0.78804 0.80267 0.83950 Alpha virt. eigenvalues -- 0.85549 0.85950 0.88894 0.91750 0.93431 Alpha virt. eigenvalues -- 0.93953 0.96370 0.97420 0.99235 1.02186 Alpha virt. eigenvalues -- 1.03398 1.05293 1.06579 1.09494 1.10657 Alpha virt. eigenvalues -- 1.12395 1.13950 1.16796 1.17647 1.19211 Alpha virt. eigenvalues -- 1.23238 1.24994 1.26652 1.29240 1.30218 Alpha virt. eigenvalues -- 1.33430 1.35523 1.36896 1.38396 1.43079 Alpha virt. eigenvalues -- 1.44730 1.46131 1.48516 1.49631 1.51952 Alpha virt. eigenvalues -- 1.53380 1.54519 1.56622 1.60126 1.61841 Alpha virt. eigenvalues -- 1.65110 1.69039 1.71802 1.75660 1.80439 Alpha virt. eigenvalues -- 1.84588 1.87636 1.89225 1.93491 1.93827 Alpha virt. eigenvalues -- 1.97256 1.98755 2.01851 2.02574 2.03763 Alpha virt. eigenvalues -- 2.07096 2.08313 2.10316 2.12601 2.14666 Alpha virt. eigenvalues -- 2.16317 2.18163 2.21037 2.21443 2.26090 Alpha virt. eigenvalues -- 2.27567 2.32680 2.35632 2.39520 2.44003 Alpha virt. eigenvalues -- 2.47581 2.51645 2.57811 2.61002 2.62586 Alpha virt. eigenvalues -- 2.65254 2.70256 2.73830 2.75068 2.76209 Alpha virt. eigenvalues -- 2.76720 2.79243 2.81133 2.83474 2.87572 Alpha virt. eigenvalues -- 2.89589 2.90901 2.92514 2.96786 3.02342 Alpha virt. eigenvalues -- 3.02994 3.04428 3.07319 3.09664 3.10407 Alpha virt. eigenvalues -- 3.11946 3.13203 3.16848 3.18023 3.19061 Alpha virt. eigenvalues -- 3.20088 3.20787 3.22428 3.23776 3.26167 Alpha virt. eigenvalues -- 3.29128 3.30576 3.32272 3.33990 3.38987 Alpha virt. eigenvalues -- 3.39458 3.39932 3.42253 3.44256 3.46716 Alpha virt. eigenvalues -- 3.47351 3.49254 3.50139 3.51247 3.53720 Alpha virt. eigenvalues -- 3.58156 3.58669 3.61602 3.62939 3.66129 Alpha virt. eigenvalues -- 3.67088 3.68719 3.70973 3.73704 3.76333 Alpha virt. eigenvalues -- 3.77259 3.78624 3.80727 3.82581 3.85182 Alpha virt. eigenvalues -- 3.86569 3.88549 3.92232 3.94709 3.97855 Alpha virt. eigenvalues -- 3.98608 3.99653 4.01159 4.02844 4.05043 Alpha virt. eigenvalues -- 4.07081 4.10780 4.12163 4.13589 4.15113 Alpha virt. eigenvalues -- 4.16169 4.20384 4.21268 4.22807 4.26133 Alpha virt. eigenvalues -- 4.26432 4.29317 4.31961 4.33989 4.36606 Alpha virt. eigenvalues -- 4.38885 4.41208 4.43616 4.46375 4.48046 Alpha virt. eigenvalues -- 4.51034 4.55915 4.59179 4.63185 4.65040 Alpha virt. eigenvalues -- 4.69641 4.72412 4.76417 4.79720 4.82088 Alpha virt. eigenvalues -- 4.86922 4.89904 4.92863 4.94564 4.96121 Alpha virt. eigenvalues -- 4.97463 5.00210 5.02228 5.05372 5.09408 Alpha virt. eigenvalues -- 5.12049 5.13900 5.23848 5.27196 5.28795 Alpha virt. eigenvalues -- 5.31328 5.36289 5.37657 5.44529 5.51419 Alpha virt. eigenvalues -- 5.59286 5.61629 5.63333 5.66963 5.69085 Alpha virt. eigenvalues -- 5.73019 5.74419 5.81479 5.87542 5.99094 Alpha virt. eigenvalues -- 6.05319 6.14873 6.17223 6.17843 6.28650 Alpha virt. eigenvalues -- 6.42754 6.45198 6.50756 6.53228 6.56776 Alpha virt. eigenvalues -- 6.57322 6.61526 6.66428 6.69702 6.71742 Alpha virt. eigenvalues -- 6.75670 6.79466 6.80888 6.83380 6.83837 Alpha virt. eigenvalues -- 6.85647 6.87207 6.90507 6.93824 6.97454 Alpha virt. eigenvalues -- 7.01677 7.05737 7.11958 7.13963 7.15600 Alpha virt. eigenvalues -- 7.22709 7.45414 7.47113 7.48962 7.52216 Alpha virt. eigenvalues -- 7.64220 7.67875 7.79672 23.12881 23.42423 Alpha virt. eigenvalues -- 23.46696 43.87115 43.94643 44.10183 44.31544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665903 0.231411 -0.037876 -0.032112 0.033350 0.544053 2 C 0.231411 4.988423 0.273796 0.294775 -0.076139 -0.097912 3 O -0.037876 0.273796 7.933529 -0.047052 -0.000617 0.004694 4 C -0.032112 0.294775 -0.047052 4.717517 0.265359 0.000291 5 O 0.033350 -0.076139 -0.000617 0.265359 7.955212 -0.002110 6 O 0.544053 -0.097912 0.004694 0.000291 -0.002110 7.966082 7 H -0.011419 0.406155 -0.029895 -0.024821 0.004754 0.002649 8 H 0.439413 -0.098407 0.005364 0.016541 -0.001470 -0.040511 9 H -0.009042 -0.037434 0.346463 0.001786 0.000587 0.008867 10 H -0.011650 -0.011825 0.004877 0.392672 -0.035177 0.000481 11 H 0.014832 -0.055882 0.002210 0.439638 -0.038919 -0.000599 12 H -0.006957 0.010328 0.002390 -0.036319 0.333504 0.000469 13 O 0.002983 0.002571 -0.025473 -0.002958 -0.014204 -0.013106 14 H 0.000055 -0.001105 0.000872 0.000158 0.000682 0.000615 15 H -0.003573 0.000210 0.001148 -0.000172 0.001477 0.018656 7 8 9 10 11 12 1 C -0.011419 0.439413 -0.009042 -0.011650 0.014832 -0.006957 2 C 0.406155 -0.098407 -0.037434 -0.011825 -0.055882 0.010328 3 O -0.029895 0.005364 0.346463 0.004877 0.002210 0.002390 4 C -0.024821 0.016541 0.001786 0.392672 0.439638 -0.036319 5 O 0.004754 -0.001470 0.000587 -0.035177 -0.038919 0.333504 6 O 0.002649 -0.040511 0.008867 0.000481 -0.000599 0.000469 7 H 0.549776 -0.000682 0.005517 -0.000543 -0.002338 0.000082 8 H -0.000682 0.588208 0.000667 -0.002273 -0.000938 -0.000332 9 H 0.005517 0.000667 0.420706 0.000042 -0.001445 0.000181 10 H -0.000543 -0.002273 0.000042 0.590678 -0.024939 0.007993 11 H -0.002338 -0.000938 -0.001445 -0.024939 0.576160 -0.005450 12 H 0.000082 -0.000332 0.000181 0.007993 -0.005450 0.443100 13 O -0.000032 -0.000130 0.044210 -0.000043 0.000281 0.029369 14 H 0.000013 -0.000001 0.000229 0.000009 0.000005 -0.001142 15 H 0.000107 0.000456 -0.003456 0.000025 0.000005 -0.002202 13 14 15 1 C 0.002983 0.000055 -0.003573 2 C 0.002571 -0.001105 0.000210 3 O -0.025473 0.000872 0.001148 4 C -0.002958 0.000158 -0.000172 5 O -0.014204 0.000682 0.001477 6 O -0.013106 0.000615 0.018656 7 H -0.000032 0.000013 0.000107 8 H -0.000130 -0.000001 0.000456 9 H 0.044210 0.000229 -0.003456 10 H -0.000043 0.000009 0.000025 11 H 0.000281 0.000005 0.000005 12 H 0.029369 -0.001142 -0.002202 13 O 7.758036 0.324292 0.301105 14 H 0.324292 0.462299 -0.011115 15 H 0.301105 -0.011115 0.456523 Mulliken charges: 1 1 C 0.180631 2 C 0.171037 3 O -0.434431 4 C 0.014697 5 O -0.426289 6 O -0.392620 7 H 0.100677 8 H 0.094095 9 H 0.222122 10 H 0.089672 11 H 0.097379 12 H 0.224986 13 O -0.406900 14 H 0.224136 15 H 0.240806 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274726 2 C 0.271714 3 O -0.212309 4 C 0.201749 5 O -0.201302 6 O -0.392620 13 O 0.058042 Electronic spatial extent (au): = 804.7420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2308 Y= 0.0286 Z= 0.2460 Tot= 0.3385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7143 YY= -44.9630 ZZ= -49.2764 XY= -8.1693 XZ= 1.1533 YZ= -3.6564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6036 YY= -4.6451 ZZ= -8.9585 XY= -8.1693 XZ= 1.1533 YZ= -3.6564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.6723 YYY= -2.8391 ZZZ= -6.5828 XYY= 1.9243 XXY= -10.8089 XXZ= 4.9352 XZZ= 3.1905 YZZ= 0.3784 YYZ= 8.0594 XYZ= 2.2097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.5564 YYYY= -354.1362 ZZZZ= -237.5572 XXXY= -42.5609 XXXZ= 12.6323 YYYX= -29.9847 YYYZ= -6.1307 ZZZX= 2.7239 ZZZY= -7.2610 XXYY= -110.8155 XXZZ= -96.0091 YYZZ= -100.0124 XXYZ= -6.9765 YYXZ= 3.4156 ZZXY= -9.7102 N-N= 3.370793124779D+02 E-N=-1.662471230666D+03 KE= 4.182276692844D+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 0.206004D+01 0.100350D+02 -0.226129D+01 2 0.311307D+01 0.225262D+01 -0.204688D+02 3 0.141243D+02 0.244062D+02 -0.187226D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.104503: 1 2 3 1 0.298058D+01 0.116985D+02 -0.285597D+01 2 0.337489D+01 0.258267D+01 -0.209689D+02 3 0.150626D+02 0.253227D+02 -0.217593D+01 Unable to Open any file for archive entry. 1\1\GINC-CX1-141-14-2\SP\RwB97XD\def2TZVPP\C3H8O4\RZEPA\06-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,-0.389828,1.351712,-0.556913\C,0,-0.928997,0.4 86896,0.560393\O,0,0.003829,0.243138,1.587042\C,0,-1.506083,-0.801309, -0.053431\O,0,-0.602299,-1.465301,-0.924859\O,0,0.781605,1.59474,-0.73 2873\H,0,-1.766106,1.02931,1.010837\H,0,-1.157272,1.742755,-1.248169\H ,0,0.809499,-0.146575,1.206311\H,0,-2.38798,-0.562225,-0.647387\H,0,-1 .814138,-1.445697,0.774863\H,0,0.261485,-1.562272,-0.499228\O,0,2.0542 ,-0.879914,0.043695\H,0,2.923429,-1.194053,0.310478\H,0,2.181854,-0.02 6341,-0.39204\\Version=ES64L-G16RevC.01\State=1-A\HF=-420.0841583\RMSD =5.432e-13\Dipole=0.0908174,0.0112692,0.0967688\Quadrupole=10.113935,- 3.4535425,-6.6603925,-6.0736606,0.8574603,-2.7184397\PG=C01 [X(C3H8O4) ]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 4 hours 59 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 37 minutes 25.9 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 6 14:44:36 2019.