Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385229/Gau-378198.inp" -scrdir="/scratch/webmo-1704971/385229/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 378201. 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). 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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 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 22-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------- C5H6O2 ethyl propiolate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 1.36744 -0.49016 0. C 1.50901 -1.82421 0. C 2.90814 -2.20328 0. C 4.04559 -2.58007 0. H 5.05595 -2.91277 0. O 0.60057 -2.61785 0. C 0.05812 1.51085 0. H -0.95686 1.91423 0. H 0.57528 1.88346 0.88567 H 0.57528 1.88346 -0.88567 H -0.50592 -0.39461 -0.88242 H -0.50592 -0.39461 0.88242 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 1.367444 -0.490161 0.000000 3 6 0 1.509010 -1.824211 0.000000 4 6 0 2.908135 -2.203280 0.000000 5 6 0 4.045594 -2.580065 0.000000 6 1 0 5.055950 -2.912771 0.000000 7 8 0 0.600570 -2.617847 0.000000 8 6 0 0.058120 1.510845 0.000000 9 1 0 -0.956859 1.914231 0.000000 10 1 0 0.575283 1.883460 0.885669 11 1 0 0.575283 1.883460 -0.885669 12 1 0 -0.505917 -0.394605 -0.882415 13 1 0 -0.505917 -0.394605 0.882415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452639 0.000000 3 C 2.367458 1.341540 0.000000 4 C 3.648519 2.304019 1.449567 0.000000 5 C 4.798288 3.397085 2.646804 1.198240 0.000000 6 H 5.834969 4.412949 3.710222 2.261965 1.063726 7 O 2.685853 2.261668 1.206284 2.344509 3.445231 8 C 1.511962 2.391308 3.636988 4.681593 5.712748 9 H 2.140061 3.344172 4.478444 5.647307 6.724822 10 H 2.159348 2.654431 3.924676 4.788325 5.722807 11 H 2.159348 2.654431 3.924676 4.788325 5.722807 12 H 1.091018 2.072985 2.623425 3.963043 5.125538 13 H 1.091018 2.072985 2.623425 3.963043 5.125538 6 7 8 9 10 6 H 0.000000 7 O 4.465131 0.000000 8 C 6.674330 4.164175 0.000000 9 H 7.710630 4.792214 1.092201 0.000000 10 H 6.623037 4.587681 1.091196 1.769976 0.000000 11 H 6.623037 4.587681 1.091196 1.769976 1.771338 12 H 6.168807 2.635484 2.174289 2.512514 3.079723 13 H 6.168807 2.635484 2.174289 2.512514 2.521623 11 12 13 11 H 0.000000 12 H 2.521623 0.000000 13 H 3.079723 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 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 -1.367444 1.028176 0.000000 2 8 0 -0.000000 0.538015 0.000000 3 6 0 0.141566 -0.796035 0.000000 4 6 0 1.540691 -1.175104 0.000000 5 6 0 2.678150 -1.551889 0.000000 6 1 0 3.688506 -1.884595 0.000000 7 8 0 -0.766874 -1.589671 0.000000 8 6 0 -1.309324 2.539021 0.000000 9 1 0 -2.324303 2.942407 0.000000 10 1 0 -0.792161 2.911636 0.885669 11 1 0 -0.792161 2.911636 -0.885669 12 1 0 -1.873361 0.633571 -0.882415 13 1 0 -1.873361 0.633571 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4846988 1.4836930 1.2258886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4413739511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.08D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 154 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.635739321 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 224 NBasis= 225 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 224 NOA= 26 NOB= 26 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.97458592D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 13 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.72D-13 3.33D-08 XBig12= 9.22D+00 6.25D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.72D-13 3.33D-08 XBig12= 2.56D-02 7.65D-02. 3 vectors produced by pass 2 Test12= 1.72D-13 3.33D-08 XBig12= 2.16D-04 5.92D-03. 3 vectors produced by pass 3 Test12= 1.72D-13 3.33D-08 XBig12= 6.87D-07 3.09D-04. 3 vectors produced by pass 4 Test12= 1.72D-13 3.33D-08 XBig12= 3.68D-09 1.72D-05. 3 vectors produced by pass 5 Test12= 1.72D-13 3.33D-08 XBig12= 9.22D-12 8.05D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 116.6541 Anisotropy = 61.1823 XX= 148.8134 YX= -16.3352 ZX= 0.0000 XY= -25.3217 YY= 107.1667 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 93.9823 Eigenvalues: 93.9823 98.5378 157.4423 2 O Isotropic = 92.6505 Anisotropy = 178.3952 XX= -78.4019 YX= -7.1527 ZX= 0.0000 XY= -125.9419 YY= 196.3088 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.0444 Eigenvalues: -93.6736 160.0444 211.5806 3 C Isotropic = 24.1813 Anisotropy = 79.8840 XX= 0.7856 YX= 64.1549 ZX= -0.0000 XY= 88.6678 YY= 1.2656 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 70.4928 Eigenvalues: -75.3861 70.4928 77.4373 4 C Isotropic = 104.8437 Anisotropy = 280.5558 XX= 261.4355 YX= -82.3207 ZX= 0.0000 XY= -89.3903 YY= 49.7698 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 3.3258 Eigenvalues: 3.3258 19.3244 291.8809 5 C Isotropic = 107.8425 Anisotropy = 193.0194 XX= 224.4870 YX= -58.8841 ZX= 0.0000 XY= -36.5350 YY= 47.3910 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 51.6493 Eigenvalues: 35.3560 51.6493 236.5221 6 H Isotropic = 29.7273 Anisotropy = 12.6549 XX= 37.3385 YX= -3.9677 ZX= -0.0000 XY= -2.2474 YY= 26.4658 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.3777 Eigenvalues: 25.3777 25.6403 38.1640 7 O Isotropic = -115.1342 Anisotropy = 602.8124 XX= -256.6872 YX= -12.6986 ZX= 0.0000 XY= -72.7567 YY= -375.4561 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 286.7407 Eigenvalues: -389.2302 -242.9132 286.7407 8 C Isotropic = 168.4966 Anisotropy = 21.9291 XX= 167.3338 YX= 1.9802 ZX= 0.0000 XY= -5.1406 YY= 182.9577 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 155.1982 Eigenvalues: 155.1982 167.1756 183.1160 9 H Isotropic = 30.8325 Anisotropy = 9.3160 XX= 33.8851 YX= -3.9513 ZX= -0.0000 XY= -4.4115 YY= 31.5067 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 27.1056 Eigenvalues: 27.1056 28.3487 37.0431 10 H Isotropic = 30.5711 Anisotropy = 7.7577 XX= 28.5279 YX= 0.7817 ZX= 2.5546 XY= 1.5623 YY= 31.4358 ZY= 3.4605 XZ= 2.2527 YZ= 3.0092 ZZ= 31.7496 Eigenvalues: 27.1424 28.8280 35.7429 11 H Isotropic = 30.5711 Anisotropy = 7.7577 XX= 28.5279 YX= 0.7817 ZX= -2.5546 XY= 1.5623 YY= 31.4358 ZY= -3.4605 XZ= -2.2527 YZ= -3.0092 ZZ= 31.7496 Eigenvalues: 27.1424 28.8280 35.7429 12 H Isotropic = 27.7939 Anisotropy = 5.1797 XX= 28.9805 YX= 0.0209 ZX= 3.6074 XY= -1.2998 YY= 28.1271 ZY= 0.9890 XZ= 3.0964 YZ= 1.3358 ZZ= 26.2742 Eigenvalues: 23.6248 28.5100 31.2471 13 H Isotropic = 27.7939 Anisotropy = 5.1797 XX= 28.9805 YX= 0.0209 ZX= -3.6074 XY= -1.2998 YY= 28.1271 ZY= -0.9890 XZ= -3.0964 YZ= -1.3358 ZZ= 26.2742 Eigenvalues: 23.6248 28.5100 31.2471 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18481 -19.12886 -10.33193 -10.24047 -10.20103 Alpha occ. eigenvalues -- -10.19833 -10.17796 -1.12597 -1.04004 -0.80756 Alpha occ. eigenvalues -- -0.77727 -0.68983 -0.61939 -0.57314 -0.53918 Alpha occ. eigenvalues -- -0.51097 -0.48995 -0.44531 -0.42575 -0.41160 Alpha occ. eigenvalues -- -0.38080 -0.37284 -0.32579 -0.32294 -0.31317 Alpha occ. eigenvalues -- -0.29385 Alpha virt. eigenvalues -- -0.05827 0.00205 0.00595 0.01410 0.02876 Alpha virt. eigenvalues -- 0.03494 0.03518 0.06028 0.06067 0.06803 Alpha virt. eigenvalues -- 0.07381 0.07906 0.08682 0.09448 0.11998 Alpha virt. eigenvalues -- 0.12544 0.13041 0.13432 0.14857 0.15464 Alpha virt. eigenvalues -- 0.16084 0.16305 0.17628 0.18782 0.19224 Alpha virt. eigenvalues -- 0.19903 0.21846 0.22757 0.22976 0.23797 Alpha virt. eigenvalues -- 0.25412 0.26260 0.27606 0.29008 0.30036 Alpha virt. eigenvalues -- 0.30903 0.33563 0.34338 0.35491 0.38252 Alpha virt. eigenvalues -- 0.38576 0.40368 0.45167 0.45833 0.47361 Alpha virt. eigenvalues -- 0.49940 0.51799 0.52196 0.54008 0.56124 Alpha virt. eigenvalues -- 0.56592 0.56838 0.58151 0.58765 0.60243 Alpha virt. eigenvalues -- 0.60942 0.63008 0.63509 0.67189 0.67914 Alpha virt. eigenvalues -- 0.68122 0.69095 0.70920 0.73140 0.74239 Alpha virt. eigenvalues -- 0.76971 0.78534 0.81251 0.82031 0.85640 Alpha virt. eigenvalues -- 0.86237 0.88819 0.90171 0.91485 0.94278 Alpha virt. eigenvalues -- 0.98674 0.98936 0.99771 1.04746 1.06898 Alpha virt. eigenvalues -- 1.07869 1.09588 1.12091 1.15087 1.15686 Alpha virt. eigenvalues -- 1.16886 1.19038 1.20040 1.21433 1.24289 Alpha virt. eigenvalues -- 1.27239 1.34256 1.35937 1.43013 1.43618 Alpha virt. eigenvalues -- 1.44420 1.50241 1.53950 1.57556 1.59390 Alpha virt. eigenvalues -- 1.60667 1.66596 1.70790 1.73765 1.75047 Alpha virt. eigenvalues -- 1.76997 1.78992 1.88923 1.97105 2.00194 Alpha virt. eigenvalues -- 2.05080 2.06806 2.10261 2.10684 2.12760 Alpha virt. eigenvalues -- 2.14990 2.19868 2.20612 2.27858 2.28829 Alpha virt. eigenvalues -- 2.31751 2.37069 2.37718 2.45033 2.47795 Alpha virt. eigenvalues -- 2.51561 2.54279 2.62086 2.65260 2.66272 Alpha virt. eigenvalues -- 2.68250 2.72035 2.74416 2.79598 2.87125 Alpha virt. eigenvalues -- 2.90432 2.93387 2.96215 2.98404 3.03049 Alpha virt. eigenvalues -- 3.16035 3.17517 3.17541 3.20266 3.21056 Alpha virt. eigenvalues -- 3.22874 3.24929 3.25698 3.29965 3.32454 Alpha virt. eigenvalues -- 3.35683 3.36796 3.38470 3.39453 3.40220 Alpha virt. eigenvalues -- 3.42800 3.49145 3.52608 3.55559 3.59068 Alpha virt. eigenvalues -- 3.60326 3.61138 3.62822 3.66141 3.74295 Alpha virt. eigenvalues -- 3.86931 3.89597 3.96381 4.05803 4.17866 Alpha virt. eigenvalues -- 4.19351 4.22117 4.22455 4.49146 4.79410 Alpha virt. eigenvalues -- 4.97588 5.05342 5.26626 5.39379 5.74084 Alpha virt. eigenvalues -- 6.07733 6.76598 6.87066 6.92193 6.99356 Alpha virt. eigenvalues -- 7.03471 7.10099 7.21216 7.25007 7.42139 Alpha virt. eigenvalues -- 7.49386 23.49342 23.91268 24.01269 24.18140 Alpha virt. eigenvalues -- 24.74170 49.99003 50.00489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166001 0.108644 -0.047993 -0.166533 0.059176 0.000422 2 O 0.108644 8.293384 0.215667 -0.065311 -0.005972 0.000041 3 C -0.047993 0.215667 5.134745 -0.363832 0.472106 0.016110 4 C -0.166533 -0.065311 -0.363832 6.152902 -0.073552 -0.077958 5 C 0.059176 -0.005972 0.472106 -0.073552 5.501631 0.447947 6 H 0.000422 0.000041 0.016110 -0.077958 0.447947 0.458538 7 O -0.042903 -0.060942 0.364203 -0.005059 0.001983 -0.000174 8 C 0.078141 -0.026974 0.024484 -0.012083 0.000085 0.000050 9 H -0.045711 0.010493 0.003910 0.001166 -0.000097 0.000000 10 H -0.031809 -0.002427 -0.001941 0.001372 -0.000394 -0.000000 11 H -0.031809 -0.002427 -0.001941 0.001372 -0.000394 -0.000000 12 H 0.431326 -0.035697 -0.004669 0.012154 -0.002669 -0.000001 13 H 0.431326 -0.035697 -0.004669 0.012154 -0.002669 -0.000001 7 8 9 10 11 12 1 C -0.042903 0.078141 -0.045711 -0.031809 -0.031809 0.431326 2 O -0.060942 -0.026974 0.010493 -0.002427 -0.002427 -0.035697 3 C 0.364203 0.024484 0.003910 -0.001941 -0.001941 -0.004669 4 C -0.005059 -0.012083 0.001166 0.001372 0.001372 0.012154 5 C 0.001983 0.000085 -0.000097 -0.000394 -0.000394 -0.002669 6 H -0.000174 0.000050 0.000000 -0.000000 -0.000000 -0.000001 7 O 8.131999 0.017520 0.000407 -0.000255 -0.000255 -0.000361 8 C 0.017520 5.265109 0.408676 0.409810 0.409810 -0.047816 9 H 0.000407 0.408676 0.553294 -0.027037 -0.027037 -0.003374 10 H -0.000255 0.409810 -0.027037 0.554550 -0.029778 0.006887 11 H -0.000255 0.409810 -0.027037 -0.029778 0.554550 -0.006945 12 H -0.000361 -0.047816 -0.003374 0.006887 -0.006945 0.560556 13 H -0.000361 -0.047816 -0.003374 -0.006945 0.006887 -0.042571 13 1 C 0.431326 2 O -0.035697 3 C -0.004669 4 C 0.012154 5 C -0.002669 6 H -0.000001 7 O -0.000361 8 C -0.047816 9 H -0.003374 10 H -0.006945 11 H 0.006887 12 H -0.042571 13 H 0.560556 Mulliken charges: 1 1 C 0.091724 2 O -0.392780 3 C 0.193820 4 C 0.583208 5 C -0.397183 6 H 0.155025 7 O -0.405802 8 C -0.478995 9 H 0.128685 10 H 0.127969 11 H 0.127969 12 H 0.133180 13 H 0.133180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358083 2 O -0.392780 3 C 0.193820 4 C 0.583208 5 C -0.242158 7 O -0.405802 8 C -0.094371 Electronic spatial extent (au): = 937.1961 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6866 Y= 2.0391 Z= 0.0000 Tot= 2.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9572 YY= -43.1074 ZZ= -40.9734 XY= -8.3974 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0555 YY= -4.0947 ZZ= -1.9607 XY= -8.3974 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.9798 YYY= 13.4462 ZZZ= -0.0000 XYY= 5.1676 XXY= -12.4860 XXZ= 0.0000 XZZ= -5.2692 YZZ= 1.7335 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2718 YYYY= -660.4493 ZZZZ= -55.7478 XXXY= 103.8500 XXXZ= -0.0000 YYYX= 172.5950 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -169.3871 XXZZ= -112.7263 YYZZ= -116.9662 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 68.4011 N-N= 2.724413739511D+02 E-N=-1.350541898543D+03 KE= 3.433062834569D+02 Symmetry A' KE= 3.285211872880D+02 Symmetry A" KE= 1.478509616890D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\22-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C5H6O2 ethyl propiolate\\0,1\C,0,0., 0.,0.\O,0,1.367444,-0.490161,0.\C,0,1.50901,-1.824211,0.\C,0,2.908135, -2.20328,0.\C,0,4.045594,-2.580065,0.\H,0,5.05595,-2.912771,0.\O,0,0.6 0057,-2.617847,0.\C,0,0.05812,1.510845,0.\H,0,-0.956859,1.914231,0.\H, 0,0.575283,1.88346,0.885669\H,0,0.575283,1.88346,-0.885669\H,0,-0.5059 17,-0.394605,-0.882415\H,0,-0.505917,-0.394605,0.882415\\Version=ES64L -G16RevC.01\State=1-A'\HF=-344.6357393\RMSD=5.157e-09\Dipole=0.2701315 ,0.8022318,0.\Quadrupole=4.5020851,-3.0443234,-1.4577617,-6.2432903,0. ,0.\PG=CS [SG(C5H2O2),X(H4)]\\@ The archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 3 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.2 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 08:35:02 2026.