Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128411/Gau-165730.inp" -scrdir="/scratch/webmo-1704971/128411/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 165731. 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 7-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; --------------- C4H4O furan C2v --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.35519 B2 1.43314 B3 1.35519 B4 1.36264 B5 1.07616 B6 1.07773 B7 1.07773 B8 1.07616 A1 106.1618 A2 106.1618 A3 110.4497 A4 133.57181 A5 127.47933 A6 126.35887 A7 133.57181 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.355189 3 6 0 1.376505 0.000000 1.754106 4 6 0 2.101126 0.000000 0.608915 5 8 0 1.276768 0.000000 -0.476087 6 1 0 3.156618 0.000000 0.398999 7 1 0 1.768300 0.000000 2.758101 8 1 0 -0.867920 0.000000 1.994113 9 1 0 -0.779692 0.000000 -0.741760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355189 0.000000 3 C 2.229721 1.433144 0.000000 4 C 2.187580 2.229721 1.355189 0.000000 5 O 1.362642 2.232422 2.232422 1.362642 0.000000 6 H 3.181734 3.298262 2.237211 1.076163 2.073550 7 H 3.276279 2.257221 1.077733 2.174804 3.271326 8 H 2.174804 1.077733 2.257221 3.276279 3.271326 9 H 1.076163 2.237211 3.298262 3.181734 2.073550 6 7 8 9 6 H 0.000000 7 H 2.737295 0.000000 8 H 4.329121 2.744692 0.000000 9 H 4.098276 4.329121 2.737295 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.093790 0.345590 2 6 0 0.000000 0.716572 -0.956041 3 6 0 -0.000000 -0.716572 -0.956041 4 6 0 -0.000000 -1.093790 0.345590 5 8 0 0.000000 -0.000000 1.158251 6 1 0 0.000000 -2.049138 0.841007 7 1 0 0.000000 -1.372346 -1.811301 8 1 0 0.000000 1.372346 -1.811301 9 1 0 0.000000 2.049138 0.841007 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4824521 9.3165860 4.6993937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0889612831 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 1.95D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 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 (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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) = -230.093737444 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 159 NOA= 18 NOB= 18 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.75188929D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=102020281. 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= 8.46D-14 3.33D-08 XBig12= 3.43D+00 1.02D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.46D-14 3.33D-08 XBig12= 6.14D-03 4.35D-02. 3 vectors produced by pass 2 Test12= 8.46D-14 3.33D-08 XBig12= 2.83D-05 3.58D-03. 3 vectors produced by pass 3 Test12= 8.46D-14 3.33D-08 XBig12= 5.17D-08 5.79D-05. 3 vectors produced by pass 4 Test12= 8.46D-14 3.33D-08 XBig12= 1.34D-10 4.81D-06. 3 vectors produced by pass 5 Test12= 8.46D-14 3.33D-08 XBig12= 2.77D-13 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 = 35.0365 Anisotropy = 108.0387 XX= 107.0623 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -44.1860 ZY= -11.4989 XZ= -0.0000 YZ= 7.9884 ZZ= 42.2332 Eigenvalues: -44.2216 42.2688 107.0623 2 C Isotropic = 69.3362 Anisotropy = 136.6903 XX= 160.4630 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 10.3165 ZY= 42.0829 XZ= 0.0000 YZ= 41.3876 ZZ= 37.2290 Eigenvalues: -20.0781 67.6236 160.4630 3 C Isotropic = 69.3362 Anisotropy = 136.6903 XX= 160.4630 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 10.3165 ZY= -42.0829 XZ= 0.0000 YZ= -41.3876 ZZ= 37.2290 Eigenvalues: -20.0781 67.6236 160.4630 4 C Isotropic = 35.0365 Anisotropy = 108.0387 XX= 107.0623 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -44.1860 ZY= 11.4989 XZ= -0.0000 YZ= -7.9884 ZZ= 42.2332 Eigenvalues: -44.2216 42.2688 107.0623 5 O Isotropic = 23.0431 Anisotropy = 325.6920 XX= 240.1711 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -109.5461 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= -61.4956 Eigenvalues: -109.5461 -61.4956 240.1711 6 H Isotropic = 24.3070 Anisotropy = 2.9790 XX= 21.9667 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.0235 ZY= 0.8134 XZ= 0.0000 YZ= 0.5427 ZZ= 25.9308 Eigenvalues: 21.9667 24.6613 26.2930 7 H Isotropic = 25.3544 Anisotropy = 2.1678 XX= 23.8733 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0466 ZY= -0.4669 XZ= -0.0000 YZ= -0.9390 ZZ= 26.1434 Eigenvalues: 23.8733 25.3904 26.7996 8 H Isotropic = 25.3544 Anisotropy = 2.1678 XX= 23.8733 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.0466 ZY= 0.4669 XZ= -0.0000 YZ= 0.9390 ZZ= 26.1434 Eigenvalues: 23.8733 25.3904 26.7996 9 H Isotropic = 24.3070 Anisotropy = 2.9790 XX= 21.9667 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.0235 ZY= -0.8134 XZ= 0.0000 YZ= -0.5427 ZZ= 25.9308 Eigenvalues: 21.9667 24.6613 26.2930 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.19439 -10.22340 -10.22338 -10.17495 -10.17452 Alpha occ. eigenvalues -- -1.11718 -0.80715 -0.75215 -0.60600 -0.57605 Alpha occ. eigenvalues -- -0.54920 -0.45641 -0.45234 -0.41932 -0.40598 Alpha occ. eigenvalues -- -0.38175 -0.28828 -0.23905 Alpha virt. eigenvalues -- -0.00505 0.00966 0.02544 0.03095 0.04699 Alpha virt. eigenvalues -- 0.04758 0.05258 0.05912 0.07505 0.09067 Alpha virt. eigenvalues -- 0.10179 0.10483 0.10944 0.14573 0.15490 Alpha virt. eigenvalues -- 0.15583 0.16159 0.17355 0.19243 0.19731 Alpha virt. eigenvalues -- 0.21174 0.22148 0.22982 0.23229 0.25476 Alpha virt. eigenvalues -- 0.27007 0.30356 0.31979 0.35777 0.40844 Alpha virt. eigenvalues -- 0.42486 0.43882 0.47617 0.48786 0.49320 Alpha virt. eigenvalues -- 0.53660 0.54963 0.56202 0.57539 0.58933 Alpha virt. eigenvalues -- 0.61132 0.61715 0.65063 0.67004 0.70343 Alpha virt. eigenvalues -- 0.72187 0.74271 0.75285 0.77659 0.78052 Alpha virt. eigenvalues -- 0.79047 0.82837 0.86452 0.88549 0.90739 Alpha virt. eigenvalues -- 0.96487 1.02189 1.06147 1.09288 1.13189 Alpha virt. eigenvalues -- 1.13738 1.16022 1.18066 1.19055 1.24656 Alpha virt. eigenvalues -- 1.27757 1.28816 1.29918 1.38145 1.40758 Alpha virt. eigenvalues -- 1.43522 1.44544 1.49319 1.57525 1.62283 Alpha virt. eigenvalues -- 1.64774 1.73482 1.78681 1.81263 1.94053 Alpha virt. eigenvalues -- 2.07091 2.10582 2.14513 2.23771 2.26130 Alpha virt. eigenvalues -- 2.34629 2.38928 2.42696 2.49656 2.60841 Alpha virt. eigenvalues -- 2.69373 2.71213 2.71825 2.75931 2.78127 Alpha virt. eigenvalues -- 2.82290 2.82646 2.88109 2.98462 3.01804 Alpha virt. eigenvalues -- 3.08685 3.12093 3.14371 3.20120 3.23059 Alpha virt. eigenvalues -- 3.23411 3.31828 3.36344 3.37929 3.48165 Alpha virt. eigenvalues -- 3.48556 3.53275 3.55277 3.55646 3.59760 Alpha virt. eigenvalues -- 3.60056 3.64301 3.66321 3.68456 3.69173 Alpha virt. eigenvalues -- 3.69723 3.90930 3.91837 4.04339 4.04837 Alpha virt. eigenvalues -- 4.45561 4.60225 4.90980 4.97063 5.47277 Alpha virt. eigenvalues -- 5.92713 6.91475 6.93231 7.05125 7.32645 Alpha virt. eigenvalues -- 7.41928 23.73192 23.93101 24.11625 24.12938 Alpha virt. eigenvalues -- 49.94227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950224 0.586239 -0.038934 -0.144717 0.206650 0.014859 2 C 0.586239 4.801730 0.457871 -0.038934 -0.051591 0.000464 3 C -0.038934 0.457871 4.801730 0.586239 -0.051591 -0.031652 4 C -0.144717 -0.038934 0.586239 4.950224 0.206650 0.410151 5 O 0.206650 -0.051591 -0.051591 0.206650 8.069754 -0.042322 6 H 0.014859 0.000464 -0.031652 0.410151 -0.042322 0.540384 7 H 0.010970 -0.041010 0.409284 -0.043420 0.007748 -0.001742 8 H -0.043420 0.409284 -0.041010 0.010970 0.007748 -0.000122 9 H 0.410151 -0.031652 0.000464 0.014859 -0.042322 -0.000255 7 8 9 1 C 0.010970 -0.043420 0.410151 2 C -0.041010 0.409284 -0.031652 3 C 0.409284 -0.041010 0.000464 4 C -0.043420 0.010970 0.014859 5 O 0.007748 0.007748 -0.042322 6 H -0.001742 -0.000122 -0.000255 7 H 0.570637 -0.001898 -0.000122 8 H -0.001898 0.570637 -0.001742 9 H -0.000122 -0.001742 0.540384 Mulliken charges: 1 1 C 0.047978 2 C -0.092401 3 C -0.092401 4 C 0.047978 5 O -0.310725 6 H 0.110234 7 H 0.089552 8 H 0.089552 9 H 0.110234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158211 2 C -0.002849 3 C -0.002849 4 C 0.158211 5 O -0.310725 Electronic spatial extent (au): = 291.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7134 Tot= 0.7134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3583 YY= -24.3640 ZZ= -28.3183 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0115 YY= 3.9829 ZZ= 0.0286 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2233 XYY= 0.0000 XXY= 0.0000 XXZ= 3.2544 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3411 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2203 YYYY= -166.7521 ZZZZ= -167.5441 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.9238 XXZZ= -37.4049 YYZZ= -48.7479 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.610889612831D+02 E-N=-8.589811802693D+02 KE= 2.291980805381D+02 Symmetry A1 KE= 1.436633571112D+02 Symmetry A2 KE= 2.427148577844D+00 Symmetry B1 KE= 6.365235530354D+00 Symmetry B2 KE= 7.674233931872D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C4H4O1\BESSELMAN\07-Apr-2 024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C4H4O furan C2v\\ 0,1\C\C,1,1.355188799\C,2,1.433144,1,106.1618049\C,3,1.355188799,2,106 .1618049,1,0.,0\O,1,1.362642457,2,110.4497012,3,0.,0\H,4,1.076163466,3 ,133.5718084,2,180.,0\H,3,1.077733365,2,127.4793298,1,180.,0\H,2,1.077 733365,1,126.3588653,5,180.,0\H,1,1.076163466,2,133.5718084,3,180.,0\\ Version=ES64L-G16RevC.01\State=1-A1\HF=-230.0937374\RMSD=9.378e-09\Dip ole=-0.0781213,0.,0.2695661\Quadrupole=2.7333941,-2.9824277,0.2490336, 0.,0.7859903,0.\PG=C02V [C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 7 16:54:55 2024.