Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556242/Gau-7901.inp" -scrdir="/scratch/webmo-13362/556242/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7902. 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 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ----------------- C10H12O4 isomer 3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 9 B9 7 A8 6 D7 0 H 6 B10 1 A9 2 D8 0 C 5 B11 6 A10 1 D9 0 O 12 B12 5 A11 6 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 O 12 B16 5 A15 6 D14 0 H 5 B17 6 A16 1 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 3 A19 4 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51299 B2 1.33667 B3 1.51016 B4 1.5368 B5 1.55233 B6 1.52312 B7 1.21028 B8 1.35592 B9 0.97627 B10 1.10242 B11 1.53133 B12 1.3631 B13 1.54568 B14 1.09666 B15 1.09296 B16 1.20369 B17 1.09732 B18 1.09817 B19 1.08993 B20 1.08964 B21 1.54544 B22 1.09236 B23 1.0911 B24 1.09655 B25 1.09868 A1 125.55221 A2 124.68224 A3 111.86148 A4 109.00456 A5 117.40243 A6 124.79015 A7 112.72775 A8 105.72984 A9 105.01191 A10 115.64673 A11 109.19906 A12 101.0466 A13 111.67893 A14 113.74128 A15 128.54661 A16 108.00592 A17 112.09224 A18 119.34391 A19 118.852 A20 110.11861 A21 110.87877 A22 112.35295 A23 109.10572 A24 107.49066 D1 -0.38423 D2 -8.61599 D3 -16.59466 D4 175.10222 D5 -157.46188 D6 28.00681 D7 176.66946 D8 -71.43753 D9 64.35974 D10 -144.63152 D11 155.00886 D12 88.31887 D13 -147.75142 D14 36.27397 D15 -177.65512 D16 -88.72008 D17 -179.63021 D18 178.20963 D19 113.30631 D20 175.61821 D21 -62.92835 D22 56.82726 D23 -131.4082 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 1.512989 3 6 0 1.087497 0.000000 2.290190 4 6 0 2.508672 -0.008328 1.779517 5 6 0 2.569470 -0.230534 0.260080 6 6 0 1.406586 0.419179 -0.505506 7 6 0 1.654280 0.372527 -2.007626 8 8 0 2.744711 0.284430 -2.525287 9 8 0 0.522848 0.559193 -2.731177 10 1 0 0.804306 0.564224 -3.665981 11 1 0 1.482825 1.495173 -0.278003 12 6 0 2.676436 -1.753051 0.135646 13 8 0 3.115985 -2.269657 1.318001 14 6 0 3.314168 -1.225085 2.289239 15 1 0 4.386803 -1.004689 2.348759 16 1 0 2.974024 -1.604135 3.256284 17 8 0 2.444391 -2.445579 -0.821130 18 1 0 3.507798 0.165138 -0.148688 19 1 0 3.017602 0.916460 2.082377 20 1 0 0.969640 -0.006132 3.373709 21 1 0 -0.982540 -0.023420 1.983501 22 6 0 -0.574140 -1.332733 -0.531577 23 1 0 -0.651895 -1.316134 -1.621040 24 1 0 0.034436 -2.191163 -0.243079 25 1 0 -1.581144 -1.478207 -0.122682 26 1 0 -0.693092 0.785931 -0.330209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.535275 1.336672 0.000000 4 C 3.075741 2.522804 1.510163 0.000000 5 C 2.592868 2.867944 2.524031 1.536802 0.000000 6 C 1.552331 2.495700 2.844898 2.572681 1.536408 7 C 2.627923 3.907704 4.351004 3.900960 2.518679 8 O 3.740510 4.891014 5.100595 4.321199 2.837987 9 O 2.836441 4.312658 5.083862 4.961042 3.709441 10 H 3.795349 5.271336 5.989534 5.734643 4.377374 11 H 2.124053 2.764411 2.997907 2.747047 2.109122 12 C 3.202327 3.483328 3.199996 2.403022 1.531334 13 O 4.074044 3.859887 3.195506 2.386511 2.361334 14 C 4.210126 3.617611 2.541436 1.545684 2.379326 15 H 5.076427 4.577330 3.449384 2.200943 2.874820 16 H 4.692702 3.802255 2.658114 2.223509 3.320796 17 O 3.553893 4.171812 4.183578 3.564785 2.468013 18 H 3.514830 3.884983 3.439950 2.178605 1.097318 19 H 3.779169 3.204688 2.146716 1.098165 2.199360 20 H 3.510292 2.098217 1.089927 2.215867 3.507776 21 H 2.213642 1.089640 2.092764 3.497198 3.953461 22 C 1.545441 2.507203 3.535475 4.074179 3.424011 23 H 2.187451 3.461114 4.478326 4.823207 3.885143 24 H 2.204874 2.808230 3.511066 3.870079 3.244016 25 H 2.167986 2.713030 3.889562 4.743996 4.350954 26 H 1.098682 2.120246 3.264150 3.915748 3.467846 6 7 8 9 10 6 C 0.000000 7 C 1.523119 0.000000 8 O 2.426572 1.210279 0.000000 9 O 2.398793 1.355916 2.248235 0.000000 10 H 3.220618 1.873325 2.268180 0.976269 0.000000 11 H 1.102422 2.069136 2.847550 2.795653 3.578470 12 C 2.596570 3.186926 3.352097 4.266508 4.829803 13 O 3.671112 4.491938 4.629478 5.578763 6.181813 14 C 3.762057 4.875514 5.077654 6.014955 6.705645 15 H 4.365309 5.323673 5.302322 6.571273 7.174459 16 H 4.549915 5.775609 6.086529 6.821873 7.571474 17 O 3.063249 3.158127 3.232227 4.045894 4.454432 18 H 2.146381 2.633285 2.498951 3.966668 4.454154 19 H 3.088657 4.345415 4.658809 5.433392 6.169795 20 H 3.926846 5.437911 6.167127 6.147263 7.064692 21 H 3.478358 4.799863 5.858015 4.983355 5.954392 22 C 2.644456 3.170565 4.195815 3.101775 3.914466 23 H 2.914287 2.884348 3.862176 2.475737 3.136567 24 H 2.960667 3.508565 4.322341 3.740807 4.461067 25 H 3.559938 4.176865 5.252849 3.921994 4.734645 26 H 2.138664 2.914581 4.109545 2.700846 3.663158 11 12 13 14 15 11 H 0.000000 12 C 3.485222 0.000000 13 O 4.403225 1.363103 0.000000 14 C 4.164655 2.307252 1.440038 0.000000 15 H 4.645673 2.895387 2.068232 1.096660 0.000000 16 H 4.931590 3.138331 2.054268 1.092957 1.782942 17 O 4.092569 1.203686 2.248971 3.452610 3.987145 18 H 2.426156 2.109848 2.869307 2.813130 2.894544 19 H 2.874343 3.321513 3.278001 2.171855 2.374128 20 H 3.981492 4.055851 3.735810 2.856349 3.704678 21 H 3.674037 4.449078 4.720845 4.472044 5.470479 22 C 3.506060 3.344861 4.232704 4.804948 5.745859 23 H 3.776801 3.788750 4.872791 5.570298 6.422209 24 H 3.960824 2.704726 3.455297 4.254713 5.202734 25 H 4.272356 4.274256 4.976443 5.463105 6.476776 26 H 2.289184 4.244664 5.153861 5.192670 6.015690 16 17 18 19 20 16 H 0.000000 17 O 4.196886 0.000000 18 H 3.874156 2.898078 0.000000 19 H 2.780891 4.479088 2.404669 0.000000 20 H 2.566117 5.071732 4.344981 2.590918 0.000000 21 H 4.446688 5.047441 4.974427 4.110266 2.396661 22 C 5.197213 3.230138 4.364910 4.979180 4.403906 23 H 6.084285 3.391532 4.654571 5.671418 5.412300 24 H 4.607746 2.491336 4.198251 4.895339 4.327831 25 H 5.672991 4.198639 5.347765 5.634286 4.571461 26 H 5.658895 4.530724 4.250389 4.427963 4.136550 21 22 23 24 25 21 H 0.000000 22 C 2.864736 0.000000 23 H 3.843585 1.092360 0.000000 24 H 3.269711 1.091099 1.770735 0.000000 25 H 2.628828 1.096548 1.770550 1.770000 0.000000 26 H 2.468215 2.131534 2.467107 3.065938 2.440907 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734199 1.573716 0.119688 2 6 0 0.617070 2.221075 -0.090395 3 6 0 1.693646 1.622059 -0.608907 4 6 0 1.739690 0.183773 -1.066953 5 6 0 0.466370 -0.582503 -0.675497 6 6 0 -0.808582 0.273418 -0.724956 7 6 0 -2.049949 -0.594919 -0.567191 8 8 0 -2.104088 -1.775882 -0.826362 9 8 0 -3.146419 0.118515 -0.210436 10 1 0 -3.883732 -0.521105 -0.191509 11 1 0 -0.880388 0.615739 -1.770420 12 6 0 0.819901 -1.166423 0.695283 13 8 0 2.175358 -1.186026 0.838114 14 6 0 2.819489 -0.639004 -0.327893 15 1 0 3.188051 -1.468805 -0.942917 16 1 0 3.669867 -0.043175 0.013281 17 8 0 0.078033 -1.576731 1.549765 18 1 0 0.320302 -1.447077 -1.335257 19 1 0 1.929766 0.144088 -2.147815 20 1 0 2.621622 2.184850 -0.709245 21 1 0 0.698321 3.257286 0.236682 22 6 0 -1.037054 1.453759 1.630409 23 1 0 -2.042067 1.059006 1.795844 24 1 0 -0.324591 0.808343 2.146482 25 1 0 -0.985202 2.449366 2.087021 26 1 0 -1.493302 2.252776 -0.292310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528992 0.6480698 0.5342072 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6760290065 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.187965045 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 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= 26 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= 3.15D-13 3.33D-08 XBig12= 2.20D+01 1.46D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.15D-13 3.33D-08 XBig12= 5.86D-02 1.04D-01. 3 vectors produced by pass 2 Test12= 3.15D-13 3.33D-08 XBig12= 3.03D-04 7.71D-03. 3 vectors produced by pass 3 Test12= 3.15D-13 3.33D-08 XBig12= 1.34D-06 3.46D-04. 3 vectors produced by pass 4 Test12= 3.15D-13 3.33D-08 XBig12= 3.50D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 3.15D-13 3.33D-08 XBig12= 5.69D-12 5.36D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.4425 Anisotropy = 9.0313 XX= 154.2687 YX= 6.3628 ZX= 4.6473 XY= 3.8368 YY= 154.8472 ZY= -6.4349 XZ= 3.1086 YZ= -1.1128 ZZ= 160.2115 Eigenvalues: 147.2000 159.6641 162.4633 2 C Isotropic = 57.8967 Anisotropy = 144.9680 XX= 51.3279 YX= -45.4660 ZX= 8.1269 XY= -42.5363 YY= -14.7630 ZY= -42.7292 XZ= 15.0997 YZ= -45.8641 ZZ= 137.1254 Eigenvalues: -43.6031 62.7512 154.5421 3 C Isotropic = 69.1880 Anisotropy = 131.5446 XX= 50.5416 YX= -56.1420 ZX= 22.2516 XY= -60.9385 YY= 19.5702 ZY= -27.4768 XZ= 26.8392 YZ= -21.5710 ZZ= 137.4523 Eigenvalues: -25.6276 76.3073 156.8844 4 C Isotropic = 150.1732 Anisotropy = 19.7193 XX= 152.2911 YX= -2.0605 ZX= 7.5038 XY= 4.9017 YY= 146.5933 ZY= -18.3291 XZ= 3.4085 YZ= -7.4598 ZZ= 151.6354 Eigenvalues: 134.7595 152.4408 163.3195 5 C Isotropic = 150.6993 Anisotropy = 20.0929 XX= 151.8845 YX= -2.5141 ZX= 0.8940 XY= -4.2769 YY= 147.4305 ZY= -10.4052 XZ= 8.7524 YZ= -11.2324 ZZ= 152.7828 Eigenvalues: 138.9539 149.0494 164.0945 6 C Isotropic = 147.5427 Anisotropy = 18.0544 XX= 154.5109 YX= 4.2410 ZX= -3.5571 XY= 10.0900 YY= 148.0726 ZY= 3.6047 XZ= -5.8803 YZ= 0.6105 ZZ= 140.0447 Eigenvalues: 136.8421 146.2071 159.5790 7 C Isotropic = 28.5198 Anisotropy = 86.6743 XX= -53.3938 YX= 1.8898 ZX= 29.3607 XY= 28.2853 YY= 60.9686 ZY= -9.7658 XZ= 35.9449 YZ= -5.3517 ZZ= 77.9845 Eigenvalues: -63.2333 62.4900 86.3027 8 O Isotropic = -58.1989 Anisotropy = 517.4862 XX= -191.9511 YX= 27.6445 ZX= 101.9250 XY= 11.2973 YY= -229.2822 ZY= -115.0636 XZ= 104.0629 YZ= -85.9164 ZZ= 246.6367 Eigenvalues: -273.8574 -187.5311 286.7920 9 O Isotropic = 134.2366 Anisotropy = 178.3501 XX= 196.9830 YX= -48.6243 ZX= -15.0325 XY= -160.6828 YY= 42.3114 ZY= 7.8428 XZ= -26.1182 YZ= -12.5061 ZZ= 163.4155 Eigenvalues: -11.2228 160.7960 253.1367 10 H Isotropic = 26.4143 Anisotropy = 11.5979 XX= 33.1591 YX= 5.3489 ZX= -0.2786 XY= 1.3822 YY= 22.1419 ZY= -0.3128 XZ= -0.7217 YZ= -0.8663 ZZ= 23.9418 Eigenvalues: 21.1280 23.9686 34.1462 11 H Isotropic = 29.3944 Anisotropy = 5.7371 XX= 28.8569 YX= -0.3638 ZX= 1.5764 XY= -1.3398 YY= 27.1799 ZY= -1.1474 XZ= 1.9623 YZ= -1.0497 ZZ= 32.1464 Eigenvalues: 26.7930 28.1711 33.2191 12 C Isotropic = 24.2583 Anisotropy = 69.8593 XX= -24.0388 YX= 25.3250 ZX= -57.8984 XY= 20.1778 YY= 59.0589 ZY= 9.5081 XZ= -47.7663 YZ= 6.2235 ZZ= 37.7549 Eigenvalues: -59.0856 61.0294 70.8312 13 O Isotropic = 126.4999 Anisotropy = 203.3097 XX= 192.5313 YX= -79.4652 ZX= 152.3563 XY= -67.4285 YY= 161.7057 ZY= 84.6714 XZ= 73.2304 YZ= 83.8014 ZZ= 25.2628 Eigenvalues: -80.4050 197.8651 262.0397 14 C Isotropic = 120.8492 Anisotropy = 49.6863 XX= 119.0906 YX= 7.3568 ZX= -14.9185 XY= 1.1932 YY= 109.6289 ZY= -21.3884 XZ= -14.3216 YZ= -24.5969 ZZ= 133.8280 Eigenvalues: 94.9869 113.5873 153.9734 15 H Isotropic = 28.0534 Anisotropy = 7.7562 XX= 28.6532 YX= -3.1679 ZX= -2.7328 XY= -3.4338 YY= 27.8362 ZY= 0.8888 XZ= -3.3782 YZ= 1.1940 ZZ= 27.6707 Eigenvalues: 24.2271 26.7088 33.2242 16 H Isotropic = 28.2738 Anisotropy = 6.4545 XX= 32.1788 YX= 1.3700 ZX= 0.4671 XY= 1.7349 YY= 26.4904 ZY= -0.5277 XZ= 0.2590 YZ= -1.4378 ZZ= 26.1523 Eigenvalues: 25.0801 27.1646 32.5768 17 O Isotropic = -57.6531 Anisotropy = 583.7414 XX= -315.9815 YX= -37.4245 ZX= 51.9116 XY= -7.0793 YY= 251.7688 ZY= 175.9218 XZ= 44.9560 YZ= 198.7974 ZZ= -108.7466 Eigenvalues: -335.3175 -169.1497 331.5078 18 H Isotropic = 28.8238 Anisotropy = 6.5415 XX= 29.2953 YX= 0.5215 ZX= -0.1944 XY= 2.3479 YY= 30.1207 ZY= 3.7610 XZ= 0.2113 YZ= 4.1163 ZZ= 27.0553 Eigenvalues: 24.2301 29.0564 33.1848 19 H Isotropic = 29.4650 Anisotropy = 8.1007 XX= 27.4086 YX= -0.1970 ZX= -2.4069 XY= -0.1840 YY= 27.0803 ZY= -0.2074 XZ= -2.8945 YZ= 0.8009 ZZ= 33.9061 Eigenvalues: 26.4540 27.0756 34.8654 20 H Isotropic = 26.7227 Anisotropy = 2.4925 XX= 27.4092 YX= 0.1185 ZX= -1.3598 XY= -0.7627 YY= 28.0384 ZY= 0.7316 XZ= -0.6193 YZ= 0.2111 ZZ= 24.7204 Eigenvalues: 24.3621 27.4216 28.3843 21 H Isotropic = 26.2246 Anisotropy = 3.1131 XX= 27.5922 YX= -0.3553 ZX= -1.5516 XY= 0.4610 YY= 26.5928 ZY= -0.2753 XZ= -1.7001 YZ= -0.2040 ZZ= 24.4887 Eigenvalues: 23.7788 26.5950 28.2999 22 C Isotropic = 171.8667 Anisotropy = 22.4238 XX= 165.8993 YX= 1.8989 ZX= -4.7635 XY= 1.0895 YY= 165.6971 ZY= 0.0769 XZ= -10.5257 YZ= -0.2203 ZZ= 184.0039 Eigenvalues: 162.5051 166.2791 186.8159 23 H Isotropic = 30.4325 Anisotropy = 7.6903 XX= 33.4899 YX= 2.7570 ZX= -1.8889 XY= 1.9931 YY= 27.0775 ZY= 1.1012 XZ= -3.8846 YZ= 1.2273 ZZ= 30.7302 Eigenvalues: 25.4272 30.3110 35.5594 24 H Isotropic = 31.0372 Anisotropy = 5.7000 XX= 28.8235 YX= -3.7903 ZX= 1.0155 XY= -3.9591 YY= 31.1215 ZY= -0.6107 XZ= 1.1631 YZ= -0.6662 ZZ= 33.1666 Eigenvalues: 25.8971 32.3772 34.8372 25 H Isotropic = 31.3899 Anisotropy = 9.7037 XX= 27.9189 YX= -0.2348 ZX= -1.2546 XY= -0.4577 YY= 33.6457 ZY= 3.8493 XZ= -1.4850 YZ= 5.2813 ZZ= 32.6051 Eigenvalues: 27.2848 29.0258 37.8590 26 H Isotropic = 29.4645 Anisotropy = 7.9658 XX= 29.4079 YX= -2.7604 ZX= 1.6764 XY= -3.9541 YY= 31.2445 ZY= -1.4122 XZ= 2.3730 YZ= -2.0443 ZZ= 27.7409 Eigenvalues: 26.2823 27.3361 34.7750 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20138 -19.19047 -19.14103 -19.13262 -10.32501 Alpha occ. eigenvalues -- -10.31213 -10.25617 -10.22151 -10.21862 -10.21583 Alpha occ. eigenvalues -- -10.20848 -10.19889 -10.19802 -10.17188 -1.10931 Alpha occ. eigenvalues -- -1.10019 -1.02101 -1.01728 -0.86490 -0.79700 Alpha occ. eigenvalues -- -0.77729 -0.72722 -0.70535 -0.64921 -0.61940 Alpha occ. eigenvalues -- -0.60660 -0.55358 -0.54518 -0.51339 -0.49805 Alpha occ. eigenvalues -- -0.49205 -0.48198 -0.47951 -0.45380 -0.44761 Alpha occ. eigenvalues -- -0.43644 -0.42364 -0.41698 -0.40589 -0.39841 Alpha occ. eigenvalues -- -0.39413 -0.37306 -0.36987 -0.36310 -0.34872 Alpha occ. eigenvalues -- -0.33560 -0.32222 -0.31760 -0.29448 -0.27839 Alpha occ. eigenvalues -- -0.26335 -0.25925 Alpha virt. eigenvalues -- 0.00328 0.00494 0.01643 0.06828 0.08003 Alpha virt. eigenvalues -- 0.10486 0.10813 0.11893 0.13293 0.13863 Alpha virt. eigenvalues -- 0.15683 0.15908 0.16829 0.17452 0.18144 Alpha virt. eigenvalues -- 0.18636 0.19504 0.20458 0.21730 0.22869 Alpha virt. eigenvalues -- 0.23900 0.25003 0.26834 0.28321 0.32999 Alpha virt. eigenvalues -- 0.34591 0.35575 0.37339 0.39407 0.44994 Alpha virt. eigenvalues -- 0.47138 0.49654 0.50950 0.52901 0.53476 Alpha virt. eigenvalues -- 0.55742 0.56388 0.58103 0.59150 0.60160 Alpha virt. eigenvalues -- 0.60891 0.61533 0.62637 0.64519 0.65680 Alpha virt. eigenvalues -- 0.66370 0.67714 0.70196 0.70302 0.71934 Alpha virt. eigenvalues -- 0.73586 0.75180 0.75744 0.76633 0.77788 Alpha virt. eigenvalues -- 0.80612 0.81792 0.82157 0.83118 0.84547 Alpha virt. eigenvalues -- 0.85366 0.86837 0.87506 0.88483 0.89323 Alpha virt. eigenvalues -- 0.90421 0.90947 0.91190 0.92891 0.93965 Alpha virt. eigenvalues -- 0.95390 0.95504 0.97144 0.99114 1.00914 Alpha virt. eigenvalues -- 1.04383 1.05312 1.08021 1.08433 1.10139 Alpha virt. eigenvalues -- 1.10623 1.13660 1.15584 1.18641 1.19895 Alpha virt. eigenvalues -- 1.20990 1.24504 1.27667 1.32288 1.33535 Alpha virt. eigenvalues -- 1.37342 1.40139 1.40500 1.43239 1.45833 Alpha virt. eigenvalues -- 1.51010 1.56998 1.57292 1.60365 1.60998 Alpha virt. eigenvalues -- 1.65205 1.65474 1.67653 1.69538 1.71698 Alpha virt. eigenvalues -- 1.71962 1.73448 1.75393 1.77019 1.78165 Alpha virt. eigenvalues -- 1.79576 1.80559 1.82145 1.82675 1.85191 Alpha virt. eigenvalues -- 1.88776 1.89008 1.89644 1.90622 1.92074 Alpha virt. eigenvalues -- 1.92501 1.95486 1.97532 1.99770 2.00444 Alpha virt. eigenvalues -- 2.01756 2.03792 2.05434 2.07063 2.09780 Alpha virt. eigenvalues -- 2.12354 2.14774 2.16323 2.17450 2.20304 Alpha virt. eigenvalues -- 2.22838 2.25514 2.26138 2.30058 2.33048 Alpha virt. eigenvalues -- 2.35326 2.37515 2.38623 2.43239 2.45314 Alpha virt. eigenvalues -- 2.46165 2.48648 2.51813 2.56957 2.58321 Alpha virt. eigenvalues -- 2.59941 2.61743 2.64004 2.65781 2.67159 Alpha virt. eigenvalues -- 2.68776 2.72158 2.75409 2.75518 2.80124 Alpha virt. eigenvalues -- 2.86533 2.89687 2.95218 2.99980 3.05300 Alpha virt. eigenvalues -- 3.07041 3.12895 3.17282 3.87579 3.99309 Alpha virt. eigenvalues -- 4.10035 4.15566 4.23040 4.27827 4.29238 Alpha virt. eigenvalues -- 4.37515 4.43984 4.46882 4.53161 4.59308 Alpha virt. eigenvalues -- 4.69789 4.76083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972925 0.369020 -0.030587 -0.027095 -0.030430 0.321051 2 C 0.369020 4.894208 0.682135 -0.033638 -0.012579 -0.030607 3 C -0.030587 0.682135 4.915353 0.357842 -0.042989 -0.017628 4 C -0.027095 -0.033638 0.357842 5.126417 0.328119 -0.031761 5 C -0.030430 -0.012579 -0.042989 0.328119 5.368511 0.325293 6 C 0.321051 -0.030607 -0.017628 -0.031761 0.325293 5.270989 7 C -0.022885 0.002814 0.000305 0.004658 -0.038389 0.307956 8 O 0.002593 -0.000055 -0.000012 0.000421 0.002215 -0.084182 9 O 0.003530 0.000119 -0.000004 -0.000028 0.002369 -0.093215 10 H -0.000455 0.000008 0.000000 0.000002 -0.000276 0.011458 11 H -0.034748 -0.001360 0.000428 -0.003118 -0.040339 0.360616 12 C -0.004351 0.000045 0.000730 -0.054574 0.298744 -0.029809 13 O 0.000037 -0.000280 0.001119 -0.030360 -0.113498 0.002483 14 C 0.000321 0.001509 -0.039806 0.332514 -0.053576 0.004913 15 H 0.000002 -0.000146 0.004985 -0.029071 -0.004059 -0.000248 16 H -0.000002 0.000825 -0.006265 -0.034727 0.004118 -0.000033 17 O -0.001949 -0.000142 -0.000021 0.001781 -0.082806 0.003307 18 H 0.004454 -0.000080 0.004610 -0.033534 0.347141 -0.030864 19 H 0.000717 -0.000423 -0.036072 0.358237 -0.028585 -0.001192 20 H 0.005563 -0.033260 0.358209 -0.055418 0.004582 0.000017 21 H -0.050848 0.358466 -0.037587 0.006199 -0.000142 0.004695 22 C 0.367316 -0.048780 -0.003012 0.001386 -0.007315 -0.038442 23 H -0.026479 0.004545 0.000027 -0.000057 0.000062 -0.006218 24 H -0.032029 -0.003065 0.001953 -0.000365 0.002336 -0.005216 25 H -0.032135 -0.003506 0.000008 -0.000008 -0.000129 0.005373 26 H 0.370590 -0.042699 0.002829 0.000005 0.006209 -0.038354 7 8 9 10 11 12 1 C -0.022885 0.002593 0.003530 -0.000455 -0.034748 -0.004351 2 C 0.002814 -0.000055 0.000119 0.000008 -0.001360 0.000045 3 C 0.000305 -0.000012 -0.000004 0.000000 0.000428 0.000730 4 C 0.004658 0.000421 -0.000028 0.000002 -0.003118 -0.054574 5 C -0.038389 0.002215 0.002369 -0.000276 -0.040339 0.298744 6 C 0.307956 -0.084182 -0.093215 0.011458 0.360616 -0.029809 7 C 4.334600 0.556197 0.277342 -0.006550 -0.032966 -0.002809 8 O 0.556197 8.054956 -0.085052 0.011325 -0.000575 -0.000111 9 O 0.277342 -0.085052 8.248233 0.216076 0.000564 0.000028 10 H -0.006550 0.011325 0.216076 0.356452 -0.000423 -0.000009 11 H -0.032966 -0.000575 0.000564 -0.000423 0.574349 0.003935 12 C -0.002809 -0.000111 0.000028 -0.000009 0.003935 4.349705 13 O 0.000105 -0.000004 -0.000000 0.000000 -0.000078 0.262146 14 C -0.000142 -0.000001 0.000000 -0.000000 0.000070 -0.048368 15 H 0.000001 -0.000001 -0.000000 0.000000 -0.000012 -0.000081 16 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.002616 17 O 0.009145 -0.002083 -0.000088 0.000004 -0.000007 0.578191 18 H -0.004421 0.013209 0.000247 -0.000024 -0.003570 -0.026837 19 H -0.000135 0.000008 0.000000 -0.000000 0.001070 0.004821 20 H 0.000006 -0.000000 0.000000 0.000000 -0.000083 -0.000033 21 H -0.000078 0.000000 -0.000001 -0.000000 -0.000047 0.000004 22 C -0.001253 -0.000028 -0.007601 0.000116 0.004808 0.001730 23 H 0.002464 -0.000068 0.008923 0.000136 -0.000010 -0.000023 24 H -0.000385 -0.000007 0.000134 -0.000007 -0.000029 0.004979 25 H -0.000011 -0.000001 0.000120 0.000000 -0.000153 -0.000016 26 H -0.005416 -0.000018 0.004230 -0.000065 -0.006749 0.000042 13 14 15 16 17 18 1 C 0.000037 0.000321 0.000002 -0.000002 -0.001949 0.004454 2 C -0.000280 0.001509 -0.000146 0.000825 -0.000142 -0.000080 3 C 0.001119 -0.039806 0.004985 -0.006265 -0.000021 0.004610 4 C -0.030360 0.332514 -0.029071 -0.034727 0.001781 -0.033534 5 C -0.113498 -0.053576 -0.004059 0.004118 -0.082806 0.347141 6 C 0.002483 0.004913 -0.000248 -0.000033 0.003307 -0.030864 7 C 0.000105 -0.000142 0.000001 0.000002 0.009145 -0.004421 8 O -0.000004 -0.000001 -0.000001 0.000000 -0.002083 0.013209 9 O -0.000000 0.000000 -0.000000 -0.000000 -0.000088 0.000247 10 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000024 11 H -0.000078 0.000070 -0.000012 -0.000000 -0.000007 -0.003570 12 C 0.262146 -0.048368 -0.000081 0.002616 0.578191 -0.026837 13 O 8.232628 0.231736 -0.037458 -0.032736 -0.067586 0.000485 14 C 0.231736 4.914046 0.355412 0.376447 0.003474 0.001919 15 H -0.037458 0.355412 0.600725 -0.044514 -0.000035 0.002424 16 H -0.032736 0.376447 -0.044514 0.564580 -0.000059 -0.000193 17 O -0.067586 0.003474 -0.000035 -0.000059 8.022028 -0.000174 18 H 0.000485 0.001919 0.002424 -0.000193 -0.000174 0.537179 19 H 0.002304 -0.038011 -0.002909 0.002186 -0.000059 -0.005568 20 H -0.000025 -0.004389 -0.000016 0.003753 0.000001 -0.000119 21 H 0.000001 -0.000080 0.000003 -0.000026 -0.000000 0.000012 22 C 0.000001 0.000088 -0.000002 -0.000003 -0.002129 -0.000077 23 H 0.000001 -0.000002 0.000000 0.000000 0.000038 -0.000000 24 H -0.000523 0.000016 0.000000 0.000003 0.005915 0.000006 25 H 0.000000 -0.000001 -0.000000 0.000000 0.000197 0.000004 26 H -0.000001 -0.000007 0.000000 -0.000000 -0.000018 -0.000141 19 20 21 22 23 24 1 C 0.000717 0.005563 -0.050848 0.367316 -0.026479 -0.032029 2 C -0.000423 -0.033260 0.358466 -0.048780 0.004545 -0.003065 3 C -0.036072 0.358209 -0.037587 -0.003012 0.000027 0.001953 4 C 0.358237 -0.055418 0.006199 0.001386 -0.000057 -0.000365 5 C -0.028585 0.004582 -0.000142 -0.007315 0.000062 0.002336 6 C -0.001192 0.000017 0.004695 -0.038442 -0.006218 -0.005216 7 C -0.000135 0.000006 -0.000078 -0.001253 0.002464 -0.000385 8 O 0.000008 -0.000000 0.000000 -0.000028 -0.000068 -0.000007 9 O 0.000000 0.000000 -0.000001 -0.007601 0.008923 0.000134 10 H -0.000000 0.000000 -0.000000 0.000116 0.000136 -0.000007 11 H 0.001070 -0.000083 -0.000047 0.004808 -0.000010 -0.000029 12 C 0.004821 -0.000033 0.000004 0.001730 -0.000023 0.004979 13 O 0.002304 -0.000025 0.000001 0.000001 0.000001 -0.000523 14 C -0.038011 -0.004389 -0.000080 0.000088 -0.000002 0.000016 15 H -0.002909 -0.000016 0.000003 -0.000002 0.000000 0.000000 16 H 0.002186 0.003753 -0.000026 -0.000003 0.000000 0.000003 17 O -0.000059 0.000001 -0.000000 -0.002129 0.000038 0.005915 18 H -0.005568 -0.000119 0.000012 -0.000077 -0.000000 0.000006 19 H 0.590807 -0.000087 -0.000182 -0.000035 0.000001 0.000007 20 H -0.000087 0.600303 -0.009021 -0.000156 0.000004 -0.000039 21 H -0.000182 -0.009021 0.597450 0.000130 -0.000148 -0.000315 22 C -0.000035 -0.000156 0.000130 5.134251 0.366815 0.371940 23 H 0.000001 0.000004 -0.000148 0.366815 0.540341 -0.025915 24 H 0.000007 -0.000039 -0.000315 0.371940 -0.025915 0.526492 25 H -0.000000 -0.000007 0.003529 0.360658 -0.028341 -0.028191 26 H 0.000061 -0.000154 -0.004379 -0.043651 -0.003186 0.005285 25 26 1 C -0.032135 0.370590 2 C -0.003506 -0.042699 3 C 0.000008 0.002829 4 C -0.000008 0.000005 5 C -0.000129 0.006209 6 C 0.005373 -0.038354 7 C -0.000011 -0.005416 8 O -0.000001 -0.000018 9 O 0.000120 0.004230 10 H 0.000000 -0.000065 11 H -0.000153 -0.006749 12 C -0.000016 0.000042 13 O 0.000000 -0.000001 14 C -0.000001 -0.000007 15 H -0.000000 0.000000 16 H 0.000000 -0.000000 17 O 0.000197 -0.000018 18 H 0.000004 -0.000141 19 H -0.000000 0.000061 20 H -0.000007 -0.000154 21 H 0.003529 -0.004379 22 C 0.360658 -0.043651 23 H -0.028341 -0.003186 24 H -0.028191 0.005285 25 H 0.590806 -0.004623 26 H -0.004623 0.609815 Mulliken charges: 1 1 C -0.124126 2 C -0.103074 3 C -0.116554 4 C -0.183826 5 C -0.234587 6 C -0.210383 7 C 0.619846 8 O -0.468724 9 O -0.575926 10 H 0.412230 11 H 0.178428 12 C 0.659305 13 O -0.450496 14 C -0.038082 15 H 0.155000 16 H 0.164027 17 O -0.466923 18 H 0.193913 19 H 0.153039 20 H 0.130369 21 H 0.132364 22 C -0.456756 23 H 0.167089 24 H 0.177022 25 H 0.136427 26 H 0.150396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026269 2 C 0.029290 3 C 0.013815 4 C -0.030787 5 C -0.040674 6 C -0.031954 7 C 0.619846 8 O -0.468724 9 O -0.163695 12 C 0.659305 13 O -0.450496 14 C 0.280946 17 O -0.466923 22 C 0.023782 Electronic spatial extent (au): = 2350.9513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9126 Y= 3.1999 Z= -3.1265 Tot= 4.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8030 YY= -86.0028 ZZ= -83.9422 XY= -0.9221 XZ= -4.8091 YZ= 4.1722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7797 YY= -6.4201 ZZ= -4.3595 XY= -0.9221 XZ= -4.8091 YZ= 4.1722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3199 YYY= 4.7264 ZZZ= -6.2208 XYY= 6.4707 XXY= -9.0489 XXZ= -6.7014 XZZ= -5.5420 YZZ= 1.5740 YYZ= 0.1625 XYZ= 8.3707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.1412 YYYY= -889.6608 ZZZZ= -491.7869 XXXY= 57.9971 XXXZ= -10.2509 YYYX= -19.2376 YYYZ= 8.1806 ZZZX= 11.2120 ZZZY= 6.7937 XXYY= -426.8162 XXZZ= -346.7706 YYZZ= -249.7787 XXYZ= -2.0295 YYXZ= -11.3503 ZZXY= -3.7070 N-N= 9.606760290065D+02 E-N=-3.529654664655D+03 KE= 6.829622275583D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H12O4 isomer 3\\0,1\C\ C,1,1.512989244\C,2,1.336671518,1,125.5522135\C,3,1.510163172,2,124.68 22354,1,-0.38423262,0\C,4,1.536802047,3,111.8614836,2,-8.61599302,0\C, 1,1.552330895,2,109.0045623,3,-16.59465905,0\C,6,1.52311883,1,117.4024 294,2,175.1022203,0\O,7,1.210278582,6,124.7901524,1,-157.4618816,0\O,7 ,1.355916171,6,112.7277464,1,28.00681203,0\H,9,0.976268998,7,105.72983 82,6,176.6694597,0\H,6,1.102422217,1,105.0119054,2,-71.43753165,0\C,5, 1.531334236,6,115.6467334,1,64.35974144,0\O,12,1.363102583,5,109.19905 79,6,-144.631524,0\C,4,1.545683524,5,101.0466018,6,155.0088607,0\H,14, 1.09665955,4,111.6789346,5,88.31887181,0\H,14,1.092956833,4,113.741280 2,5,-147.7514159,0\O,12,1.203686119,5,128.5466083,6,36.27396797,0\H,5, 1.09731824,6,108.0059218,1,-177.6551181,0\H,4,1.098165037,5,112.092244 1,6,-88.72008107,0\H,3,1.089927007,2,119.3439149,1,-179.6302135,0\H,2, 1.089639539,3,118.8519952,4,178.2096305,0\C,1,1.545441287,2,110.118608 9,3,113.306306,0\H,22,1.092359739,1,110.8787682,2,175.6182054,0\H,22,1 .091098841,1,112.3529477,2,-62.92835179,0\H,22,1.096547512,1,109.10572 21,2,56.82726291,0\H,1,1.098682029,2,107.4906579,3,-131.4082011,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-689.187965\RMSD=7.178e-09\Dipole=- 0.4876991,1.3884715,1.0301323\Quadrupole=0.3957326,-5.8463454,5.450612 8,1.9013486,5.7661936,-1.6579805\PG=C01 [X(C10H12O4)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 9 minutes 42.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.2 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 20:00:33 2020.