Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385039/Gau-149119.inp" -scrdir="/scratch/webmo-1704971/385039/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 149120. 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 14-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; ---------------------------------------- C8H8O2 3-hydroxyacetophenone conformer 2 ---------------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 H 12 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51493 B2 1.49987 B3 1.3972 B4 1.38736 B5 1.39558 B6 1.38737 B7 1.39708 B8 1.08136 B9 1.08336 B10 1.08272 B11 1.36678 B12 0.96442 B13 1.08463 B14 1.21607 B15 1.08777 B16 1.09293 B17 1.09293 A1 118.9736 A2 117.79901 A3 120.30521 A4 120.12883 A5 119.5615 A6 119.56413 A7 120.72545 A8 119.89853 A9 119.12273 A10 117.18845 A11 109.69837 A12 121.29992 A13 120.48023 A14 108.74122 A15 110.88505 A16 110.88505 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -59.61515 D15 59.61515 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 1.514925 3 6 0 1.312148 0.000000 2.241471 4 6 0 1.283507 0.000000 3.638379 5 6 0 2.466682 0.000000 4.362856 6 6 0 3.694401 0.000000 3.699269 7 6 0 3.722733 0.000000 2.312187 8 6 0 2.541211 0.000000 1.577209 9 1 0 2.585284 0.000000 0.496749 10 1 0 4.677349 0.000000 1.799954 11 1 0 4.607705 0.000000 4.280792 12 8 0 2.495375 0.000000 5.729338 13 1 0 1.594422 0.000000 6.073402 14 1 0 0.318992 0.000000 4.134504 15 8 0 -1.048017 0.000000 2.131767 16 1 0 -1.030096 0.000000 -0.349495 17 1 0 0.516490 0.880869 -0.389624 18 1 0 0.516490 -0.880869 -0.389624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514925 0.000000 3 C 2.597291 1.499867 0.000000 4 C 3.858133 2.481219 1.397202 0.000000 5 C 5.011889 3.767655 2.415207 1.387361 0.000000 6 C 5.228116 4.291848 2.792903 2.411663 1.395579 7 C 4.382345 3.807147 2.411622 2.776438 2.404767 8 C 2.990876 2.541974 1.397082 2.414589 2.786644 9 H 2.632576 2.778557 2.159845 3.400656 3.867925 10 H 5.011729 4.686025 3.394041 3.859788 3.384599 11 H 6.289366 5.374101 3.875503 3.385703 2.142595 12 O 6.249177 4.897772 3.683102 2.416761 1.366783 13 H 6.279203 4.829274 3.842314 2.454792 1.920105 14 H 4.146792 2.638930 2.137741 1.084633 2.159796 15 O 2.375452 1.216073 2.362713 2.775947 4.163035 16 H 1.087771 2.130061 3.492737 4.610412 5.868024 17 H 1.092931 2.161018 2.886461 4.193930 5.212028 18 H 1.092931 2.161018 2.886461 4.193930 5.212028 6 7 8 9 10 6 C 0.000000 7 C 1.387371 0.000000 8 C 2.415158 1.391470 0.000000 9 H 3.389141 2.142336 1.081358 0.000000 10 H 2.138594 1.083362 2.147720 2.464767 0.000000 11 H 1.082725 2.158374 3.402905 4.290590 2.481815 12 O 2.357719 3.630885 4.152382 5.233361 4.494559 13 H 3.169608 4.321625 4.594797 5.663997 5.269420 14 H 3.403354 3.860867 3.387922 4.285947 4.944229 15 O 4.994756 4.774160 3.631816 3.984239 5.734972 16 H 6.222007 5.447379 4.057884 3.713099 6.098775 17 H 5.253008 4.284356 2.957001 2.416919 4.783610 18 H 5.253008 4.284356 2.957001 2.416919 4.783610 11 12 13 14 15 11 H 0.000000 12 O 2.561293 0.000000 13 H 3.506184 0.964415 0.000000 14 H 4.291207 2.698173 2.320786 0.000000 15 O 6.050248 5.049568 4.745415 2.424803 0.000000 16 H 7.295503 7.027173 6.938422 4.682551 2.481327 17 H 6.271104 6.491040 6.611245 4.613314 3.095323 18 H 6.271104 6.491040 6.611245 4.613314 3.095323 16 17 18 16 H 0.000000 17 H 1.780300 0.000000 18 H 1.780300 1.761738 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 0.088801 3.141935 -0.000000 2 6 0 -0.720789 1.861481 -0.000000 3 6 0 0.000000 0.546162 -0.000000 4 6 0 -0.770729 -0.619235 -0.000000 5 6 0 -0.157846 -1.863881 0.000000 6 6 0 1.234481 -1.959105 0.000000 7 6 0 1.999697 -0.801848 0.000000 8 6 0 1.393823 0.450791 0.000000 9 1 0 2.008483 1.340470 0.000000 10 1 0 3.080305 -0.879050 0.000000 11 1 0 1.695659 -2.938701 0.000000 12 8 0 -0.863853 -3.034201 0.000000 13 1 0 -1.809233 -2.843535 -0.000000 14 1 0 -1.851096 -0.523127 -0.000000 15 8 0 -1.936246 1.900180 -0.000000 16 1 0 -0.595091 3.987830 -0.000000 17 1 0 0.733570 3.195238 0.880869 18 1 0 0.733570 3.195238 -0.880869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6389960 0.9380076 0.6950082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4593954061 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.26D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 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') (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') 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) = -460.262080247 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.18472605D+03 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= 18 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= 3.38D-13 3.33D-08 XBig12= 6.09D+01 1.77D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.38D-13 3.33D-08 XBig12= 1.85D-01 2.91D-01. 3 vectors produced by pass 2 Test12= 3.38D-13 3.33D-08 XBig12= 2.11D-03 2.22D-02. 3 vectors produced by pass 3 Test12= 3.38D-13 3.33D-08 XBig12= 6.55D-06 5.48D-04. 3 vectors produced by pass 4 Test12= 3.38D-13 3.33D-08 XBig12= 1.31D-08 2.92D-05. 3 vectors produced by pass 5 Test12= 3.38D-13 3.33D-08 XBig12= 2.94D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 3.38D-13 3.33D-08 XBig12= 5.38D-14 9.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.5620 Anisotropy = 45.0284 XX= 144.4216 YX= 17.3668 ZX= 0.0000 XY= 11.5675 YY= 180.4958 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 141.7685 Eigenvalues: 139.3365 141.7685 185.5809 2 C Isotropic = -18.7337 Anisotropy = 167.9404 XX= -45.6213 YX= 7.4620 ZX= -0.0000 XY= 10.3124 YY= -103.8062 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 93.2266 Eigenvalues: -105.1334 -44.2942 93.2266 3 C Isotropic = 39.4865 Anisotropy = 170.3177 XX= -0.5200 YX= 26.3499 ZX= 0.0000 XY= 27.6860 YY= -34.0521 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 153.0317 Eigenvalues: -49.0834 14.5113 153.0317 4 C Isotropic = 66.7987 Anisotropy = 146.0835 XX= -14.3362 YX= -10.4512 ZX= 0.0000 XY= -0.0742 YY= 50.5445 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 164.1876 Eigenvalues: -14.7602 50.9686 164.1876 5 C Isotropic = 18.6987 Anisotropy = 141.8446 XX= -16.7868 YX= -36.6578 ZX= 0.0000 XY= -41.7599 YY= -40.3789 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 113.2617 Eigenvalues: -69.5277 12.3620 113.2617 6 C Isotropic = 58.7866 Anisotropy = 157.3399 XX= 28.7107 YX= 28.8837 ZX= 0.0000 XY= 30.5635 YY= -16.0307 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.6799 Eigenvalues: -30.8614 43.5414 163.6799 7 C Isotropic = 48.8756 Anisotropy = 182.1918 XX= -60.4262 YX= 7.7817 ZX= 0.0000 XY= 9.9909 YY= 36.7161 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 170.3368 Eigenvalues: -61.2324 37.5223 170.3368 8 C Isotropic = 57.4198 Anisotropy = 170.8865 XX= 17.4198 YX= -28.0773 ZX= 0.0000 XY= -45.3439 YY= -16.5044 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.3442 Eigenvalues: -39.9822 40.8975 171.3442 9 H Isotropic = 24.3318 Anisotropy = 7.5803 XX= 25.7604 YX= -2.5031 ZX= 0.0000 XY= -4.0598 YY= 26.4149 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.8203 Eigenvalues: 20.8203 22.7899 29.3854 10 H Isotropic = 24.4075 Anisotropy = 5.2486 XX= 24.0700 YX= 0.3098 ZX= 0.0000 XY= 0.2834 YY= 27.8837 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2689 Eigenvalues: 21.2689 24.0471 27.9066 11 H Isotropic = 24.5919 Anisotropy = 5.6890 XX= 27.5555 YX= 1.5120 ZX= 0.0000 XY= 2.0336 YY= 24.5940 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6262 Eigenvalues: 21.6262 23.7649 28.3846 12 O Isotropic = 205.0519 Anisotropy = 70.5974 XX= 187.3937 YX= 49.3364 ZX= 0.0000 XY= 43.1775 YY= 219.0574 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 208.7045 Eigenvalues: 154.3343 208.7045 252.1168 13 H Isotropic = 27.9393 Anisotropy = 12.3722 XX= 36.1757 YX= -1.0030 ZX= 0.0000 XY= 1.6462 YY= 27.4147 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2277 Eigenvalues: 20.2277 27.4029 36.1875 14 H Isotropic = 24.1840 Anisotropy = 7.1408 XX= 23.5211 YX= -0.1633 ZX= 0.0000 XY= -0.5921 YY= 28.9182 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.1127 Eigenvalues: 20.1127 23.4948 28.9445 15 O Isotropic = -292.7307 Anisotropy = 962.5037 XX= -846.3235 YX= 36.5854 ZX= -0.0000 XY= 86.8806 YY= -380.8070 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 348.9385 Eigenvalues: -854.3709 -372.7595 348.9385 16 H Isotropic = 29.7957 Anisotropy = 6.1112 XX= 30.1821 YX= -0.0557 ZX= 0.0000 XY= -3.9804 YY= 32.7655 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.4395 Eigenvalues: 26.4395 29.0778 33.8698 17 H Isotropic = 29.2211 Anisotropy = 4.5246 XX= 29.2991 YX= -1.1264 ZX= 2.0268 XY= 0.7331 YY= 29.9546 ZY= 1.6644 XZ= 3.3783 YZ= 2.1882 ZZ= 28.4097 Eigenvalues: 25.5151 29.9108 32.2375 18 H Isotropic = 29.2211 Anisotropy = 4.5246 XX= 29.2991 YX= -1.1264 ZX= -2.0268 XY= 0.7331 YY= 29.9546 ZY= -1.6644 XZ= -3.3783 YZ= -2.1882 ZZ= 28.4097 Eigenvalues: 25.5151 29.9108 32.2375 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16821 -19.11694 -10.26884 -10.25035 -10.19648 Alpha occ. eigenvalues -- -10.19142 -10.18830 -10.18816 -10.18665 -10.17866 Alpha occ. eigenvalues -- -1.07847 -1.05124 -0.87466 -0.78547 -0.76333 Alpha occ. eigenvalues -- -0.74165 -0.65101 -0.63583 -0.57520 -0.53868 Alpha occ. eigenvalues -- -0.51847 -0.48482 -0.47238 -0.45500 -0.44720 Alpha occ. eigenvalues -- -0.43565 -0.42701 -0.41117 -0.40292 -0.37923 Alpha occ. eigenvalues -- -0.37883 -0.36593 -0.35059 -0.27322 -0.26373 Alpha occ. eigenvalues -- -0.24664 Alpha virt. eigenvalues -- -0.07177 -0.01907 -0.00706 0.00112 0.01625 Alpha virt. eigenvalues -- 0.02499 0.03479 0.04163 0.04307 0.04647 Alpha virt. eigenvalues -- 0.06228 0.06738 0.07099 0.07996 0.08188 Alpha virt. eigenvalues -- 0.09422 0.10266 0.10736 0.11451 0.12969 Alpha virt. eigenvalues -- 0.13600 0.13622 0.13910 0.14367 0.15163 Alpha virt. eigenvalues -- 0.15969 0.16024 0.16804 0.17065 0.17536 Alpha virt. eigenvalues -- 0.18572 0.19056 0.20150 0.20575 0.20756 Alpha virt. eigenvalues -- 0.21500 0.21998 0.22411 0.23221 0.23618 Alpha virt. eigenvalues -- 0.24820 0.25063 0.26265 0.26292 0.27145 Alpha virt. eigenvalues -- 0.27399 0.28628 0.29452 0.29693 0.30262 Alpha virt. eigenvalues -- 0.31460 0.31818 0.32996 0.34729 0.35578 Alpha virt. eigenvalues -- 0.37922 0.38269 0.39952 0.41331 0.41736 Alpha virt. eigenvalues -- 0.44249 0.46309 0.47812 0.49597 0.50145 Alpha virt. eigenvalues -- 0.51211 0.51857 0.52458 0.53403 0.53517 Alpha virt. eigenvalues -- 0.54295 0.55358 0.55603 0.56300 0.59511 Alpha virt. eigenvalues -- 0.59534 0.59946 0.61220 0.61649 0.62225 Alpha virt. eigenvalues -- 0.63402 0.64183 0.65240 0.68046 0.69037 Alpha virt. eigenvalues -- 0.69518 0.70411 0.70486 0.71292 0.72673 Alpha virt. eigenvalues -- 0.74264 0.75308 0.76500 0.77320 0.77927 Alpha virt. eigenvalues -- 0.78969 0.81856 0.82436 0.82754 0.83245 Alpha virt. eigenvalues -- 0.83990 0.86110 0.86480 0.87569 0.90470 Alpha virt. eigenvalues -- 0.96857 0.98685 0.99240 1.00393 1.03600 Alpha virt. eigenvalues -- 1.03751 1.04073 1.07766 1.08721 1.10654 Alpha virt. eigenvalues -- 1.10794 1.13322 1.13380 1.13890 1.14775 Alpha virt. eigenvalues -- 1.17171 1.18388 1.18678 1.20732 1.23556 Alpha virt. eigenvalues -- 1.23746 1.27011 1.28310 1.29823 1.31035 Alpha virt. eigenvalues -- 1.31800 1.32213 1.33132 1.34635 1.37796 Alpha virt. eigenvalues -- 1.38136 1.40108 1.44262 1.48000 1.48662 Alpha virt. eigenvalues -- 1.52355 1.55509 1.59236 1.60445 1.62502 Alpha virt. eigenvalues -- 1.62950 1.63486 1.68556 1.68829 1.71973 Alpha virt. eigenvalues -- 1.73511 1.77726 1.78593 1.80696 1.81197 Alpha virt. eigenvalues -- 1.81450 1.87511 1.91885 1.94228 1.97672 Alpha virt. eigenvalues -- 1.99280 2.00539 2.02309 2.09621 2.09655 Alpha virt. eigenvalues -- 2.17534 2.19788 2.23767 2.25355 2.26422 Alpha virt. eigenvalues -- 2.33073 2.34971 2.37394 2.37791 2.41129 Alpha virt. eigenvalues -- 2.49061 2.56079 2.57995 2.61519 2.61855 Alpha virt. eigenvalues -- 2.62925 2.64503 2.65741 2.66915 2.71830 Alpha virt. eigenvalues -- 2.73748 2.75786 2.77058 2.79730 2.80684 Alpha virt. eigenvalues -- 2.83264 2.84494 2.87915 2.90772 2.92857 Alpha virt. eigenvalues -- 2.94992 3.00200 3.04149 3.05702 3.08932 Alpha virt. eigenvalues -- 3.09801 3.13186 3.13337 3.19435 3.19894 Alpha virt. eigenvalues -- 3.20533 3.25610 3.27767 3.28986 3.29369 Alpha virt. eigenvalues -- 3.31468 3.34113 3.36052 3.37047 3.37666 Alpha virt. eigenvalues -- 3.40137 3.43799 3.44928 3.46337 3.47364 Alpha virt. eigenvalues -- 3.49702 3.53395 3.55004 3.56586 3.56760 Alpha virt. eigenvalues -- 3.59580 3.59808 3.61018 3.63373 3.66243 Alpha virt. eigenvalues -- 3.66686 3.68690 3.69299 3.73357 3.77243 Alpha virt. eigenvalues -- 3.77322 3.80015 3.84926 3.88667 3.91579 Alpha virt. eigenvalues -- 3.93311 3.96206 4.00395 4.03211 4.09485 Alpha virt. eigenvalues -- 4.11123 4.17096 4.19233 4.29518 4.37970 Alpha virt. eigenvalues -- 4.45024 4.57720 4.65011 4.79908 4.89870 Alpha virt. eigenvalues -- 4.99985 5.07607 5.27234 5.39558 5.56235 Alpha virt. eigenvalues -- 5.96287 6.05104 6.81264 6.82822 6.87854 Alpha virt. eigenvalues -- 6.93712 7.02313 7.05028 7.24647 7.27268 Alpha virt. eigenvalues -- 7.30140 7.32926 23.66667 23.93490 23.99506 Alpha virt. eigenvalues -- 24.02263 24.08235 24.14013 24.17470 24.19701 Alpha virt. eigenvalues -- 49.98363 50.04756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.707212 -0.323387 0.176768 -0.224645 0.006545 0.009606 2 C -0.323387 6.283457 -1.272058 0.372325 -0.133949 0.126096 3 C 0.176768 -1.272058 7.348406 -0.409007 -0.109825 -0.506707 4 C -0.224645 0.372325 -0.409007 7.094501 -0.507844 0.359810 5 C 0.006545 -0.133949 -0.109825 -0.507844 6.860416 -0.669097 6 C 0.009606 0.126096 -0.506707 0.359810 -0.669097 6.204138 7 C -0.026278 0.055601 0.093357 -0.297670 0.565478 -0.099728 8 C -0.003905 0.295012 0.061072 -0.919300 -0.318243 0.193993 9 H -0.023630 0.030314 -0.107144 0.027018 -0.003955 0.032625 10 H 0.001741 0.000710 0.031975 -0.003094 0.016460 -0.068687 11 H -0.000112 0.001061 -0.008580 0.007277 -0.073792 0.462316 12 O -0.000967 0.003485 0.035638 -0.110873 0.443761 -0.286831 13 H 0.001000 0.007782 -0.031687 0.028024 -0.092661 0.089001 14 H 0.011465 0.007387 0.001658 0.502494 -0.178960 -0.010709 15 O 0.000551 0.247766 -0.080354 0.052296 0.109029 -0.002545 16 H 0.434035 -0.044685 -0.005254 -0.000853 0.001116 -0.000464 17 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 18 H 0.387397 -0.023743 -0.008081 0.010630 -0.000551 0.000834 7 8 9 10 11 12 1 C -0.026278 -0.003905 -0.023630 0.001741 -0.000112 -0.000967 2 C 0.055601 0.295012 0.030314 0.000710 0.001061 0.003485 3 C 0.093357 0.061072 -0.107144 0.031975 -0.008580 0.035638 4 C -0.297670 -0.919300 0.027018 -0.003094 0.007277 -0.110873 5 C 0.565478 -0.318243 -0.003955 0.016460 -0.073792 0.443761 6 C -0.099728 0.193993 0.032625 -0.068687 0.462316 -0.286831 7 C 5.703369 -0.031770 -0.028636 0.413846 -0.060569 -0.014129 8 C -0.031770 7.387455 0.402261 -0.055937 0.016949 0.003095 9 H -0.028636 0.402261 0.584944 -0.005462 -0.000401 0.000213 10 H 0.413846 -0.055937 -0.005462 0.585546 -0.005873 -0.000562 11 H -0.060569 0.016949 -0.000401 -0.005873 0.560098 0.001899 12 O -0.014129 0.003095 0.000213 -0.000562 0.001899 8.113374 13 H -0.002113 -0.006548 -0.000011 0.000046 -0.000312 0.259664 14 H -0.004705 0.004759 -0.000394 0.000093 -0.000287 -0.008814 15 O 0.002598 -0.162971 0.000302 0.000020 -0.000001 0.000003 16 H 0.000200 -0.004099 0.000148 -0.000001 -0.000000 -0.000000 17 H 0.009199 -0.009880 -0.000867 -0.000004 0.000000 0.000001 18 H 0.009199 -0.009880 -0.000867 -0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001000 0.011465 0.000551 0.434035 0.387397 0.387397 2 C 0.007782 0.007387 0.247766 -0.044685 -0.023743 -0.023743 3 C -0.031687 0.001658 -0.080354 -0.005254 -0.008081 -0.008081 4 C 0.028024 0.502494 0.052296 -0.000853 0.010630 0.010630 5 C -0.092661 -0.178960 0.109029 0.001116 -0.000551 -0.000551 6 C 0.089001 -0.010709 -0.002545 -0.000464 0.000834 0.000834 7 C -0.002113 -0.004705 0.002598 0.000200 0.009199 0.009199 8 C -0.006548 0.004759 -0.162971 -0.004099 -0.009880 -0.009880 9 H -0.000011 -0.000394 0.000302 0.000148 -0.000867 -0.000867 10 H 0.000046 0.000093 0.000020 -0.000001 -0.000004 -0.000004 11 H -0.000312 -0.000287 -0.000001 -0.000000 0.000000 0.000000 12 O 0.259664 -0.008814 0.000003 -0.000000 0.000001 0.000001 13 H 0.458209 0.010640 -0.000011 -0.000000 0.000000 0.000000 14 H 0.010640 0.539768 0.011345 -0.000033 -0.000005 -0.000005 15 O -0.000011 0.011345 8.281996 0.003809 0.002307 0.002307 16 H -0.000000 -0.000033 0.003809 0.508418 -0.021629 -0.021629 17 H 0.000000 -0.000005 0.002307 -0.021629 0.547434 -0.033721 18 H 0.000000 -0.000005 0.002307 -0.021629 -0.033721 0.547434 Mulliken charges: 1 1 C -0.520795 2 C 0.390569 3 C 0.797903 4 C 0.008281 5 C 0.086624 6 C 0.165516 7 C -0.287250 8 C -0.842063 9 H 0.093542 10 H 0.089189 11 H 0.100327 12 O -0.438957 13 H 0.278977 14 H 0.114305 15 O -0.468446 16 H 0.150920 17 H 0.140680 18 H 0.140680 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088516 2 C 0.390569 3 C 0.797903 4 C 0.122586 5 C 0.086624 6 C 0.265843 7 C -0.198061 8 C -0.748520 12 O -0.159980 15 O -0.468446 Electronic spatial extent (au): = 1577.7531 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0191 Y= -0.0450 Z= -0.0000 Tot= 2.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6633 YY= -58.1700 ZZ= -61.0504 XY= 8.1795 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9646 YY= 0.4579 ZZ= -2.4225 XY= 8.1795 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6934 YYY= 19.3409 ZZZ= -0.0000 XYY= 5.8173 XXY= -31.3364 XXZ= 0.0000 XZZ= -6.2625 YZZ= 3.1928 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.7985 YYYY= -1441.7202 ZZZZ= -73.8248 XXXY= 124.8209 XXXZ= 0.0000 YYYX= 85.3169 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -312.6385 XXZZ= -116.7606 YYZZ= -252.5431 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 26.3623 N-N= 4.864593954061D+02 E-N=-2.046971876874D+03 KE= 4.584379610775D+02 Symmetry A' KE= 4.416122446654D+02 Symmetry A" KE= 1.682571641208D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\14-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C8H8O2 3-hydroxyacetophenone conform er 2\\0,1\C\C,1,1.514925217\C,2,1.499866946,1,118.9735986\C,3,1.397201 975,2,117.7990119,1,180.,0\C,4,1.387360529,3,120.3052082,2,180.,0\C,5, 1.39557948,4,120.1288296,3,0.,0\C,6,1.38737136,5,119.5614961,4,0.,0\C, 3,1.397082024,4,119.5641339,5,0.,0\H,8,1.081358238,3,120.7254495,4,180 .,0\H,7,1.083362337,8,119.8985338,3,180.,0\H,6,1.082724595,5,119.12273 13,4,180.,0\O,5,1.366783157,6,117.1884483,7,180.,0\H,12,0.964415298,5, 109.6983677,6,180.,0\H,4,1.084633395,5,121.2999244,6,180.,0\O,2,1.2160 72914,1,120.4802276,3,180.,0\H,1,1.087770771,2,108.7412247,3,180.,0\H, 1,1.092931136,2,110.8850461,3,-59.61514517,0\H,1,1.092931136,2,110.885 0461,3,59.61514517,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-460.2620 802\RMSD=3.444e-09\Dipole=0.6808805,0.,-0.4095686\Quadrupole=-4.353032 7,-1.8010654,6.1540981,0.,-3.1136962,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 12 minutes 10.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.8 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:14:22 2026.