Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261995/Gau-985487.inp" -scrdir="/scratch/webmo-1704971/261995/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 985489. 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 17-May-2025 ****************************************** %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; --------------------------------- C12H12O2 1,5-dimethoxynaphthalene --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 8 B8 3 A7 4 D6 0 C 9 B9 8 A8 3 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 O 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 8 D16 0 H 9 B19 8 A18 3 D17 0 H 6 B20 7 A19 8 D18 0 H 5 B21 4 A20 3 D19 0 H 4 B22 5 A21 6 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.41903 B2 1.36367 B3 1.37646 B4 1.41097 B5 1.36936 B6 1.41648 B7 1.42924 B8 1.41648 B9 1.36936 B10 1.41097 B11 1.37646 B12 1.36367 B13 1.41903 B14 1.08806 B15 1.09426 B16 1.09426 B17 1.08066 B18 1.08365 B19 1.0804 B20 1.0804 B21 1.08365 B22 1.08066 B23 1.08806 B24 1.09426 B25 1.09426 A1 118.37765 A2 124.28871 A3 119.91783 A4 121.25685 A5 119.86142 A6 120.74227 A7 121.77837 A8 119.86142 A9 121.25685 A10 119.91783 A11 124.28871 A12 118.37765 A13 105.93173 A14 111.31593 A15 111.31593 A16 119.14867 A17 119.96757 A18 119.24016 A19 119.24016 A20 118.77558 A21 119.14867 A22 105.93173 A23 111.31593 A24 111.31593 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 0. D9 0. D10 180. D11 0. D12 180. D13 -61.17578 D14 61.17578 D15 180. D16 180. D17 0. D18 180. D19 180. D20 180. D21 180. D22 -61.17578 D23 61.17578 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 0.000000 0.000000 1.419027 3 6 0 1.199802 0.000000 2.067153 4 6 0 2.422573 0.000000 1.435125 5 6 0 3.609274 0.000000 2.198393 6 6 0 3.573627 0.000000 3.567286 7 6 0 2.327268 0.000000 4.240339 8 6 0 1.114825 0.000000 3.493861 9 6 0 -0.131535 0.000000 4.166914 10 6 0 -0.167182 0.000000 5.535807 11 6 0 1.019519 0.000000 6.299075 12 6 0 2.242290 0.000000 5.667047 13 8 0 3.442092 0.000000 6.315173 14 6 0 3.442092 0.000000 7.734200 15 1 0 4.488358 0.000000 8.032863 16 1 0 2.950616 0.893097 8.131973 17 1 0 2.950616 -0.893097 8.131973 18 1 0 0.951666 0.000000 7.377606 19 1 0 -1.119732 0.000000 6.052481 20 1 0 -1.043848 0.000000 3.588164 21 1 0 4.485940 0.000000 4.146036 22 1 0 4.561824 0.000000 1.681719 23 1 0 2.490426 0.000000 0.356594 24 1 0 -1.046265 0.000000 -0.298663 25 1 0 0.491476 0.893097 -0.397773 26 1 0 0.491476 -0.893097 -0.397773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419027 0.000000 3 C 2.390115 1.363669 0.000000 4 C 2.815749 2.422627 1.376455 0.000000 5 C 4.226085 3.692461 2.413043 1.410970 0.000000 6 C 5.049390 4.169631 2.808103 2.423022 1.369357 7 C 4.837009 3.657318 2.448247 2.806833 2.411034 8 C 3.667410 2.355370 1.429236 2.438975 2.810785 9 C 4.168990 2.751033 2.486253 3.739805 4.227142 10 C 5.538331 4.120173 3.728298 4.849992 5.039836 11 C 6.381048 4.985407 4.235760 5.062270 4.849992 12 C 6.094529 4.803492 3.747801 4.235760 3.728298 13 O 7.192316 5.985001 4.803492 4.985407 4.120173 14 C 8.465568 7.192316 6.094529 6.381048 5.538331 15 H 9.201752 7.993008 6.812069 6.913582 5.900324 16 H 8.696709 7.386975 6.375344 6.776742 6.036458 17 H 8.696709 7.386975 6.375344 6.776742 6.036458 18 H 7.438732 6.034097 5.316246 6.121817 5.821265 19 H 6.155187 4.766832 4.611190 5.819614 6.100614 20 H 3.736915 2.407233 2.710616 4.080644 4.856234 21 H 6.108459 5.249784 3.888503 3.406835 2.135851 22 H 4.861936 4.569382 3.384044 2.153417 1.083653 23 H 2.515826 2.707579 2.142830 1.080663 2.155004 24 H 1.088058 2.011251 3.262194 3.877997 5.282929 25 H 1.094255 2.083251 2.715734 2.808251 4.154319 26 H 1.094255 2.083251 2.715734 2.808251 4.154319 6 7 8 9 10 6 C 0.000000 7 C 1.416479 0.000000 8 C 2.459899 1.423815 0.000000 9 C 3.753369 2.459899 1.416479 0.000000 10 C 4.227142 2.810785 2.411034 1.369357 0.000000 11 C 3.739805 2.438975 2.806833 2.423022 1.410970 12 C 2.486253 1.429236 2.448247 2.808103 2.413043 13 O 2.751033 2.355370 3.657318 4.169631 3.692461 14 C 4.168990 3.667410 4.837009 5.049390 4.226085 15 H 4.558301 4.365037 5.655375 6.024033 5.282929 16 H 4.692775 4.041163 5.067528 5.100879 4.154319 17 H 4.692775 4.041163 5.067528 5.100879 4.154319 18 H 4.625280 3.425598 3.887171 3.388490 2.155004 19 H 5.310726 3.894312 3.397025 2.128825 1.083653 20 H 4.617522 3.433621 2.160731 1.080401 2.135851 21 H 1.080401 2.160731 3.433621 4.617522 4.856234 22 H 2.128825 3.397025 3.894312 5.310726 6.100614 23 H 3.388490 3.887171 3.425598 4.625280 5.821265 24 H 6.024033 5.655375 4.365037 4.558301 5.900324 25 H 5.100879 5.067528 4.041163 4.692775 6.036458 26 H 5.100879 5.067528 4.041163 4.692775 6.036458 11 12 13 14 15 11 C 0.000000 12 C 1.376455 0.000000 13 O 2.422627 1.363669 0.000000 14 C 2.815749 2.390115 1.419027 0.000000 15 H 3.877997 3.262194 2.011251 1.088058 0.000000 16 H 2.808251 2.715734 2.083251 1.094255 1.781037 17 H 2.808251 2.715734 2.083251 1.094255 1.781037 18 H 1.080663 2.142830 2.707579 2.515826 3.596881 19 H 2.153417 3.384044 4.569382 4.861936 5.947486 20 H 3.406835 3.888503 5.249784 6.108459 7.096524 21 H 4.080644 2.710616 2.407233 3.736915 3.886827 22 H 5.819614 4.611190 4.766832 6.155187 6.351569 23 H 6.121817 5.316246 6.034097 7.438732 7.932013 24 H 6.913582 6.812069 7.993008 9.201752 10.002319 25 H 6.776742 6.375344 7.386975 8.696709 9.372743 26 H 6.776742 6.375344 7.386975 8.696709 9.372743 16 17 18 19 20 16 H 0.000000 17 H 1.786194 0.000000 18 H 2.315706 2.315706 0.000000 19 H 4.657214 4.657214 2.458993 0.000000 20 H 6.115519 6.115519 4.282750 2.465485 0.000000 21 H 4.363775 4.363775 4.788959 5.920987 5.557857 22 H 6.708158 6.708158 6.743616 7.168238 5.920987 23 H 7.840020 7.840020 7.187655 6.743616 4.788959 24 H 9.372743 9.372743 7.932013 6.351569 3.886827 25 H 8.877158 9.055077 7.840020 6.708158 4.363775 26 H 9.055077 8.877158 7.840020 6.708158 4.363775 21 22 23 24 25 21 H 0.000000 22 H 2.465485 0.000000 23 H 4.282750 2.458993 0.000000 24 H 7.096524 5.947486 3.596881 0.000000 25 H 6.115519 4.657214 2.315706 1.781037 0.000000 26 H 6.115519 4.657214 2.315706 1.781037 1.786194 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464076 -4.207267 -0.000000 2 8 0 0.895434 -2.855391 -0.000000 3 6 0 -0.050573 -1.873218 -0.000000 4 6 0 -1.407605 -2.103638 -0.000000 5 6 0 -2.306129 -1.015754 -0.000000 6 6 0 -1.856051 0.277524 -0.000000 7 6 0 -0.464076 0.539857 0.000000 8 6 0 0.464076 -0.539857 -0.000000 9 6 0 1.856051 -0.277524 -0.000000 10 6 0 2.306129 1.015754 -0.000000 11 6 0 1.407605 2.103638 -0.000000 12 6 0 0.050573 1.873218 0.000000 13 8 0 -0.895434 2.855391 0.000000 14 6 0 -0.464076 4.207267 0.000000 15 1 0 -1.370042 4.809842 0.000000 16 1 0 0.125058 4.436817 0.893097 17 1 0 0.125058 4.436817 -0.893097 18 1 0 1.800100 3.110504 0.000000 19 1 0 3.370662 1.218420 0.000000 20 1 0 2.549262 -1.106213 -0.000000 21 1 0 -2.549262 1.106213 0.000000 22 1 0 -3.370662 -1.218420 0.000000 23 1 0 -1.800100 -3.110504 0.000000 24 1 0 1.370042 -4.809842 -0.000000 25 1 0 -0.125058 -4.436817 0.893097 26 1 0 -0.125058 -4.436817 -0.893097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724957 0.4749192 0.3607483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 852.3761471077 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+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= 450 RedAO= T EigKep= 2.52D-06 NBF= 159 66 66 159 NBsUse= 446 1.00D-06 EigRej= 9.95D-07 NBFU= 157 66 66 157 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (AU) Virtual (BG) (BG) (AU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BG) (BU) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118627188 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 446 NBasis= 450 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 446 NOA= 50 NOB= 50 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.13464885D+03 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=6474460025. 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= 6.60D-13 3.33D-08 XBig12= 2.35D+02 4.49D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.60D-13 3.33D-08 XBig12= 4.33D-01 2.08D-01. 3 vectors produced by pass 2 Test12= 6.60D-13 3.33D-08 XBig12= 1.23D-03 1.98D-02. 3 vectors produced by pass 3 Test12= 6.60D-13 3.33D-08 XBig12= 4.28D-06 8.35D-04. 3 vectors produced by pass 4 Test12= 6.60D-13 3.33D-08 XBig12= 8.44D-09 1.92D-05. 3 vectors produced by pass 5 Test12= 6.60D-13 3.33D-08 XBig12= 1.50D-11 7.93D-07. 1 vectors produced by pass 6 Test12= 6.60D-13 3.33D-08 XBig12= 2.58D-14 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.4162 Anisotropy = 73.9574 XX= 102.8804 YX= 16.0820 ZX= 0.0000 XY= 20.7077 YY= 172.1386 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 107.2294 Eigenvalues: 98.2980 107.2294 176.7211 2 O Isotropic = 223.3591 Anisotropy = 103.2692 XX= 223.1214 YX= -66.3239 ZX= 0.0000 XY= -34.9600 YY= 154.7506 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 292.2052 Eigenvalues: 127.8357 250.0363 292.2052 3 C Isotropic = 20.5486 Anisotropy = 131.7425 XX= 4.1800 YX= 31.0220 ZX= 0.0000 XY= 17.8941 YY= -50.9112 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 108.3769 Eigenvalues: -60.2025 13.4713 108.3769 4 C Isotropic = 76.9421 Anisotropy = 149.9236 XX= 54.9739 YX= -9.0725 ZX= 0.0000 XY= -30.9384 YY= -1.0389 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 176.8911 Eigenvalues: -7.4502 61.3852 176.8911 5 C Isotropic = 54.1357 Anisotropy = 175.4945 XX= -54.9731 YX= -7.8522 ZX= 0.0000 XY= -3.5884 YY= 46.2482 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.1320 Eigenvalues: -55.2954 46.5704 171.1320 6 C Isotropic = 64.1294 Anisotropy = 172.4198 XX= -4.0300 YX= 45.3724 ZX= 0.0000 XY= 46.2432 YY= 17.3424 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 179.0760 Eigenvalues: -40.3816 53.6939 179.0760 7 C Isotropic = 50.9327 Anisotropy = 185.1468 XX= -1.0722 YX= -2.1292 ZX= -0.0000 XY= 3.3640 YY= -20.4936 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 174.3639 Eigenvalues: -20.5132 -1.0526 174.3639 8 C Isotropic = 50.9327 Anisotropy = 185.1468 XX= -1.0722 YX= -2.1292 ZX= -0.0000 XY= 3.3640 YY= -20.4936 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 174.3639 Eigenvalues: -20.5132 -1.0526 174.3639 9 C Isotropic = 64.1294 Anisotropy = 172.4198 XX= -4.0300 YX= 45.3724 ZX= 0.0000 XY= 46.2432 YY= 17.3424 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 179.0760 Eigenvalues: -40.3816 53.6939 179.0760 10 C Isotropic = 54.1357 Anisotropy = 175.4945 XX= -54.9731 YX= -7.8522 ZX= 0.0000 XY= -3.5884 YY= 46.2482 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.1320 Eigenvalues: -55.2954 46.5704 171.1320 11 C Isotropic = 76.9421 Anisotropy = 149.9236 XX= 54.9739 YX= -9.0725 ZX= -0.0000 XY= -30.9384 YY= -1.0389 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 176.8911 Eigenvalues: -7.4502 61.3852 176.8911 12 C Isotropic = 20.5486 Anisotropy = 131.7425 XX= 4.1800 YX= 31.0220 ZX= 0.0000 XY= 17.8941 YY= -50.9112 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 108.3769 Eigenvalues: -60.2025 13.4713 108.3769 13 O Isotropic = 223.3591 Anisotropy = 103.2692 XX= 223.1214 YX= -66.3239 ZX= -0.0000 XY= -34.9600 YY= 154.7506 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 292.2052 Eigenvalues: 127.8357 250.0363 292.2052 14 C Isotropic = 127.4162 Anisotropy = 73.9574 XX= 102.8804 YX= 16.0820 ZX= 0.0000 XY= 20.7077 YY= 172.1386 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 107.2294 Eigenvalues: 98.2980 107.2294 176.7211 15 H Isotropic = 27.7192 Anisotropy = 8.3733 XX= 27.6496 YX= -0.9788 ZX= -0.0000 XY= -3.2101 YY= 32.5252 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.9826 Eigenvalues: 22.9826 26.8735 33.3014 16 H Isotropic = 28.0808 Anisotropy = 8.5351 XX= 26.8728 YX= 0.8080 ZX= 1.5324 XY= 2.8245 YY= 30.7366 ZY= 3.8023 XZ= 1.0882 YZ= 3.9003 ZZ= 26.6329 Eigenvalues: 24.3032 26.1683 33.7709 17 H Isotropic = 28.0808 Anisotropy = 8.5351 XX= 26.8728 YX= 0.8080 ZX= -1.5324 XY= 2.8245 YY= 30.7366 ZY= -3.8023 XZ= -1.0882 YZ= -3.9003 ZZ= 26.6329 Eigenvalues: 24.3032 26.1683 33.7709 18 H Isotropic = 25.0377 Anisotropy = 8.2353 XX= 29.6889 YX= -1.6637 ZX= -0.0000 XY= -2.5197 YY= 25.3126 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.1115 Eigenvalues: 20.1115 24.4736 30.5279 19 H Isotropic = 24.3291 Anisotropy = 5.9804 XX= 24.8195 YX= -0.5173 ZX= 0.0000 XY= -0.2818 YY= 28.2704 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.8975 Eigenvalues: 19.8975 24.7738 28.3160 20 H Isotropic = 23.7573 Anisotropy = 9.9435 XX= 25.8902 YX= 3.3861 ZX= 0.0000 XY= 3.6584 YY= 27.6270 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.7548 Eigenvalues: 17.7548 23.1309 30.3863 21 H Isotropic = 23.7573 Anisotropy = 9.9435 XX= 25.8902 YX= 3.3861 ZX= 0.0000 XY= 3.6584 YY= 27.6270 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.7548 Eigenvalues: 17.7548 23.1309 30.3863 22 H Isotropic = 24.3291 Anisotropy = 5.9804 XX= 24.8195 YX= -0.5173 ZX= 0.0000 XY= -0.2818 YY= 28.2704 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.8975 Eigenvalues: 19.8975 24.7738 28.3160 23 H Isotropic = 25.0377 Anisotropy = 8.2353 XX= 29.6889 YX= -1.6637 ZX= 0.0000 XY= -2.5197 YY= 25.3126 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.1115 Eigenvalues: 20.1115 24.4736 30.5279 24 H Isotropic = 27.7192 Anisotropy = 8.3733 XX= 27.6496 YX= -0.9788 ZX= -0.0000 XY= -3.2101 YY= 32.5252 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.9826 Eigenvalues: 22.9826 26.8735 33.3014 25 H Isotropic = 28.0808 Anisotropy = 8.5351 XX= 26.8728 YX= 0.8080 ZX= -1.5324 XY= 2.8245 YY= 30.7366 ZY= -3.8023 XZ= -1.0882 YZ= -3.9003 ZZ= 26.6329 Eigenvalues: 24.3032 26.1683 33.7709 26 H Isotropic = 28.0808 Anisotropy = 8.5351 XX= 26.8728 YX= 0.8080 ZX= 1.5324 XY= 2.8245 YY= 30.7366 ZY= 3.8023 XZ= 1.0882 YZ= 3.9003 ZZ= 26.6329 Eigenvalues: 24.3032 26.1683 33.7709 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 (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15821 -19.15821 -10.23428 -10.23428 -10.22672 Alpha occ. eigenvalues -- -10.22672 -10.18059 -10.18013 -10.17117 -10.17116 Alpha occ. eigenvalues -- -10.16874 -10.16874 -10.16228 -10.16228 -1.07321 Alpha occ. eigenvalues -- -1.07283 -0.87231 -0.82204 -0.77978 -0.75110 Alpha occ. eigenvalues -- -0.73423 -0.70315 -0.69649 -0.62340 -0.61790 Alpha occ. eigenvalues -- -0.58167 -0.54293 -0.53087 -0.50673 -0.48988 Alpha occ. eigenvalues -- -0.48927 -0.47654 -0.47450 -0.45265 -0.45096 Alpha occ. eigenvalues -- -0.42339 -0.41528 -0.40698 -0.40048 -0.38377 Alpha occ. eigenvalues -- -0.37407 -0.36420 -0.34920 -0.34451 -0.32354 Alpha occ. eigenvalues -- -0.32139 -0.31912 -0.24867 -0.24553 -0.20033 Alpha virt. eigenvalues -- -0.03421 -0.01833 0.00172 0.00443 0.01620 Alpha virt. eigenvalues -- 0.02441 0.02635 0.03352 0.03984 0.04533 Alpha virt. eigenvalues -- 0.04585 0.04945 0.04971 0.06530 0.06868 Alpha virt. eigenvalues -- 0.07356 0.07857 0.08159 0.08718 0.09801 Alpha virt. eigenvalues -- 0.10012 0.10543 0.10558 0.11735 0.12601 Alpha virt. eigenvalues -- 0.12726 0.13358 0.13661 0.14288 0.15047 Alpha virt. eigenvalues -- 0.15254 0.15667 0.16421 0.16951 0.17008 Alpha virt. eigenvalues -- 0.17195 0.18678 0.18770 0.18808 0.19551 Alpha virt. eigenvalues -- 0.19615 0.19973 0.20671 0.21180 0.21451 Alpha virt. eigenvalues -- 0.21874 0.21926 0.22237 0.22546 0.23265 Alpha virt. eigenvalues -- 0.23514 0.23742 0.23798 0.24816 0.24846 Alpha virt. eigenvalues -- 0.25611 0.26258 0.26863 0.27893 0.28580 Alpha virt. eigenvalues -- 0.29252 0.29519 0.29578 0.29809 0.29913 Alpha virt. eigenvalues -- 0.30349 0.30694 0.31665 0.31930 0.32644 Alpha virt. eigenvalues -- 0.33497 0.35659 0.36416 0.36566 0.37838 Alpha virt. eigenvalues -- 0.38557 0.41244 0.42484 0.42853 0.42890 Alpha virt. eigenvalues -- 0.43766 0.45348 0.46935 0.47625 0.48172 Alpha virt. eigenvalues -- 0.49541 0.50909 0.51340 0.51867 0.52156 Alpha virt. eigenvalues -- 0.52423 0.53363 0.54370 0.54576 0.54914 Alpha virt. eigenvalues -- 0.55622 0.56039 0.57157 0.57182 0.57932 Alpha virt. eigenvalues -- 0.58431 0.60697 0.60775 0.60804 0.61192 Alpha virt. eigenvalues -- 0.61986 0.63001 0.63294 0.64264 0.65202 Alpha virt. eigenvalues -- 0.65322 0.65981 0.67258 0.68046 0.68178 Alpha virt. eigenvalues -- 0.68676 0.69465 0.69713 0.69970 0.71374 Alpha virt. eigenvalues -- 0.72113 0.72965 0.73843 0.73942 0.74870 Alpha virt. eigenvalues -- 0.75071 0.76761 0.78445 0.78827 0.79681 Alpha virt. eigenvalues -- 0.80439 0.80934 0.81954 0.81985 0.82567 Alpha virt. eigenvalues -- 0.82665 0.84149 0.84655 0.86295 0.86918 Alpha virt. eigenvalues -- 0.87648 0.88704 0.89377 0.90801 0.91800 Alpha virt. eigenvalues -- 0.92390 0.92640 0.92741 0.96764 0.97892 Alpha virt. eigenvalues -- 0.98650 0.99993 1.03075 1.03993 1.05969 Alpha virt. eigenvalues -- 1.06111 1.07318 1.08512 1.09513 1.10657 Alpha virt. eigenvalues -- 1.11572 1.11891 1.15954 1.16608 1.17369 Alpha virt. eigenvalues -- 1.18585 1.19849 1.19868 1.19987 1.21303 Alpha virt. eigenvalues -- 1.22132 1.23459 1.24091 1.26726 1.26803 Alpha virt. eigenvalues -- 1.28301 1.28911 1.29888 1.32869 1.33400 Alpha virt. eigenvalues -- 1.34126 1.36020 1.36560 1.37871 1.38160 Alpha virt. eigenvalues -- 1.38464 1.39137 1.42658 1.42674 1.43579 Alpha virt. eigenvalues -- 1.44422 1.45190 1.48397 1.51071 1.51767 Alpha virt. eigenvalues -- 1.53021 1.54288 1.54686 1.56175 1.56384 Alpha virt. eigenvalues -- 1.57313 1.60484 1.63141 1.63852 1.67163 Alpha virt. eigenvalues -- 1.68757 1.70083 1.70679 1.70936 1.74254 Alpha virt. eigenvalues -- 1.76539 1.80142 1.81440 1.82811 1.85497 Alpha virt. eigenvalues -- 1.85790 1.86595 1.87644 1.90534 1.91137 Alpha virt. eigenvalues -- 1.91407 1.96120 1.96287 1.98332 2.01307 Alpha virt. eigenvalues -- 2.06385 2.09877 2.15136 2.15864 2.16093 Alpha virt. eigenvalues -- 2.17368 2.18373 2.21945 2.22697 2.23217 Alpha virt. eigenvalues -- 2.23761 2.25480 2.27336 2.31679 2.33159 Alpha virt. eigenvalues -- 2.33347 2.36356 2.37340 2.39236 2.39383 Alpha virt. eigenvalues -- 2.39539 2.52015 2.53095 2.55964 2.58919 Alpha virt. eigenvalues -- 2.62664 2.63678 2.64958 2.66213 2.66751 Alpha virt. eigenvalues -- 2.67025 2.67690 2.67744 2.70741 2.72513 Alpha virt. eigenvalues -- 2.74358 2.76878 2.78425 2.80068 2.80405 Alpha virt. eigenvalues -- 2.80935 2.83793 2.83899 2.84716 2.86664 Alpha virt. eigenvalues -- 2.87779 2.88343 2.90730 2.97422 3.01621 Alpha virt. eigenvalues -- 3.01642 3.06692 3.09331 3.09466 3.09847 Alpha virt. eigenvalues -- 3.12201 3.12230 3.13382 3.14707 3.14767 Alpha virt. eigenvalues -- 3.17551 3.20139 3.21512 3.22299 3.23724 Alpha virt. eigenvalues -- 3.24063 3.24630 3.26045 3.29741 3.30349 Alpha virt. eigenvalues -- 3.30973 3.31739 3.32823 3.34276 3.36043 Alpha virt. eigenvalues -- 3.36347 3.39064 3.40859 3.41435 3.41664 Alpha virt. eigenvalues -- 3.45364 3.46683 3.46959 3.51204 3.51905 Alpha virt. eigenvalues -- 3.52583 3.53627 3.53662 3.55854 3.59084 Alpha virt. eigenvalues -- 3.59734 3.59965 3.61704 3.62066 3.62765 Alpha virt. eigenvalues -- 3.62948 3.63911 3.66878 3.67768 3.68517 Alpha virt. eigenvalues -- 3.68745 3.72393 3.73185 3.75152 3.78564 Alpha virt. eigenvalues -- 3.79191 3.81665 3.81956 3.84691 3.85855 Alpha virt. eigenvalues -- 3.86207 3.87725 3.88076 3.91786 3.95312 Alpha virt. eigenvalues -- 3.96092 3.96659 3.98018 4.01004 4.01411 Alpha virt. eigenvalues -- 4.03802 4.07448 4.14490 4.14960 4.16774 Alpha virt. eigenvalues -- 4.16855 4.17762 4.23865 4.26252 4.26602 Alpha virt. eigenvalues -- 4.34177 4.36243 4.47685 4.62566 4.63521 Alpha virt. eigenvalues -- 4.66910 4.75594 4.83692 5.03592 5.04764 Alpha virt. eigenvalues -- 5.10064 5.27044 5.31483 5.53065 5.54311 Alpha virt. eigenvalues -- 5.89449 5.94727 6.98801 6.99107 7.03785 Alpha virt. eigenvalues -- 7.04423 7.09317 7.10196 7.47342 7.48068 Alpha virt. eigenvalues -- 7.53376 7.54172 23.68825 23.92637 23.95219 Alpha virt. eigenvalues -- 24.00536 24.01879 24.02482 24.08310 24.12693 Alpha virt. eigenvalues -- 24.13083 24.30166 24.30279 24.34352 50.07415 Alpha virt. eigenvalues -- 50.07678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821861 0.225476 -0.055194 -0.140300 0.004972 0.003199 2 O 0.225476 8.545327 0.110587 -0.006305 0.023821 0.014600 3 C -0.055194 0.110587 6.679763 -0.772496 -0.577800 -0.046924 4 C -0.140300 -0.006305 -0.772496 7.729633 0.553011 -0.044874 5 C 0.004972 0.023821 -0.577800 0.553011 5.947008 0.307332 6 C 0.003199 0.014600 -0.046924 -0.044874 0.307332 6.076748 7 C 0.015650 -0.106267 -0.145264 -0.383467 -0.526385 0.190203 8 C 0.042513 -0.198691 0.466650 -0.434642 -0.238184 -0.132463 9 C -0.014181 -0.043521 -0.180028 -0.334887 -0.008218 0.099157 10 C -0.000643 0.053001 0.210850 0.142555 -0.004977 -0.008218 11 C 0.001994 -0.002425 -0.261298 -0.311891 0.142555 -0.334887 12 C 0.001273 0.009938 0.141786 -0.261298 0.210850 -0.180028 13 O 0.000059 0.000057 0.009938 -0.002425 0.053001 -0.043521 14 C 0.000054 0.000059 0.001273 0.001994 -0.000643 -0.014181 15 H -0.000001 0.000000 -0.000029 0.000148 0.001465 0.010372 16 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 17 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 18 H -0.000007 0.000005 -0.004892 -0.000843 0.002428 0.002845 19 H -0.000037 -0.000003 0.001547 0.000084 0.000283 0.000258 20 H 0.000339 0.004762 -0.029707 0.000319 -0.000706 -0.002822 21 H 0.000139 0.000150 0.012071 0.025352 -0.043530 0.409156 22 H 0.000320 -0.000441 -0.004432 -0.058767 0.405929 -0.023981 23 H -0.003703 -0.010613 -0.150194 0.515064 -0.000072 0.004174 24 H 0.404238 -0.057691 0.039807 -0.026399 -0.004197 0.000307 25 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 26 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 7 8 9 10 11 12 1 C 0.015650 0.042513 -0.014181 -0.000643 0.001994 0.001273 2 O -0.106267 -0.198691 -0.043521 0.053001 -0.002425 0.009938 3 C -0.145264 0.466650 -0.180028 0.210850 -0.261298 0.141786 4 C -0.383467 -0.434642 -0.334887 0.142555 -0.311891 -0.261298 5 C -0.526385 -0.238184 -0.008218 -0.004977 0.142555 0.210850 6 C 0.190203 -0.132463 0.099157 -0.008218 -0.334887 -0.180028 7 C 6.331379 1.040979 -0.132463 -0.238184 -0.434642 0.466650 8 C 1.040979 6.331379 0.190203 -0.526385 -0.383467 -0.145264 9 C -0.132463 0.190203 6.076748 0.307332 -0.044874 -0.046924 10 C -0.238184 -0.526385 0.307332 5.947008 0.553011 -0.577800 11 C -0.434642 -0.383467 -0.044874 0.553011 7.729633 -0.772496 12 C 0.466650 -0.145264 -0.046924 -0.577800 -0.772496 6.679763 13 O -0.198691 -0.106267 0.014600 0.023821 -0.006305 0.110587 14 C 0.042513 0.015650 0.003199 0.004972 -0.140300 -0.055194 15 H -0.003624 0.001139 0.000307 -0.004197 -0.026399 0.039807 16 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 17 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 18 H -0.017524 -0.001396 0.004174 -0.000072 0.515064 -0.150194 19 H 0.003042 0.012447 -0.023981 0.405929 -0.058767 -0.004432 20 H 0.012189 -0.040886 0.409156 -0.043530 0.025352 0.012071 21 H -0.040886 0.012189 -0.002822 -0.000706 0.000319 -0.029707 22 H 0.012447 0.003042 0.000258 0.000283 0.000084 0.001547 23 H -0.001396 -0.017524 0.002845 0.002428 -0.000843 -0.004892 24 H 0.001139 -0.003624 0.010372 0.001465 0.000148 -0.000029 25 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 26 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 13 14 15 16 17 18 1 C 0.000059 0.000054 -0.000001 0.000002 0.000002 -0.000007 2 O 0.000057 0.000059 0.000000 -0.000001 -0.000001 0.000005 3 C 0.009938 0.001273 -0.000029 0.000352 0.000352 -0.004892 4 C -0.002425 0.001994 0.000148 0.000002 0.000002 -0.000843 5 C 0.053001 -0.000643 0.001465 -0.001411 -0.001411 0.002428 6 C -0.043521 -0.014181 0.010372 -0.010539 -0.010539 0.002845 7 C -0.198691 0.042513 -0.003624 0.010465 0.010465 -0.017524 8 C -0.106267 0.015650 0.001139 0.003049 0.003049 -0.001396 9 C 0.014600 0.003199 0.000307 0.000052 0.000052 0.004174 10 C 0.023821 0.004972 -0.004197 0.019797 0.019797 -0.000072 11 C -0.006305 -0.140300 -0.026399 0.040475 0.040475 0.515064 12 C 0.110587 -0.055194 0.039807 -0.071253 -0.071253 -0.150194 13 O 8.545327 0.225476 -0.057691 -0.034433 -0.034433 -0.010613 14 C 0.225476 4.821861 0.404238 0.417788 0.417788 -0.003703 15 H -0.057691 0.404238 0.553302 -0.028790 -0.028790 0.000331 16 H -0.034433 0.417788 -0.028790 0.572037 -0.051259 -0.001418 17 H -0.034433 0.417788 -0.028790 -0.051259 0.572037 -0.001418 18 H -0.010613 -0.003703 0.000331 -0.001418 -0.001418 0.586666 19 H -0.000441 0.000320 -0.000001 0.000030 0.000030 -0.005629 20 H 0.000150 0.000139 -0.000000 0.000001 0.000001 -0.000416 21 H 0.004762 0.000339 0.000138 -0.000036 -0.000036 -0.000007 22 H -0.000003 -0.000037 -0.000000 0.000000 0.000000 -0.000001 23 H 0.000005 -0.000007 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000037 0.000339 0.000139 0.000320 -0.003703 0.404238 2 O -0.000003 0.004762 0.000150 -0.000441 -0.010613 -0.057691 3 C 0.001547 -0.029707 0.012071 -0.004432 -0.150194 0.039807 4 C 0.000084 0.000319 0.025352 -0.058767 0.515064 -0.026399 5 C 0.000283 -0.000706 -0.043530 0.405929 -0.000072 -0.004197 6 C 0.000258 -0.002822 0.409156 -0.023981 0.004174 0.000307 7 C 0.003042 0.012189 -0.040886 0.012447 -0.001396 0.001139 8 C 0.012447 -0.040886 0.012189 0.003042 -0.017524 -0.003624 9 C -0.023981 0.409156 -0.002822 0.000258 0.002845 0.010372 10 C 0.405929 -0.043530 -0.000706 0.000283 0.002428 0.001465 11 C -0.058767 0.025352 0.000319 0.000084 -0.000843 0.000148 12 C -0.004432 0.012071 -0.029707 0.001547 -0.004892 -0.000029 13 O -0.000441 0.000150 0.004762 -0.000003 0.000005 0.000000 14 C 0.000320 0.000139 0.000339 -0.000037 -0.000007 -0.000001 15 H -0.000001 -0.000000 0.000138 -0.000000 -0.000000 0.000000 16 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 17 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 18 H -0.005629 -0.000416 -0.000007 -0.000001 0.000000 -0.000000 19 H 0.596444 -0.006420 -0.000001 0.000000 -0.000001 -0.000000 20 H -0.006420 0.558395 0.000022 -0.000001 -0.000007 0.000138 21 H -0.000001 0.000022 0.558395 -0.006420 -0.000416 -0.000000 22 H 0.000000 -0.000001 -0.006420 0.596444 -0.005629 -0.000001 23 H -0.000001 -0.000007 -0.000416 -0.005629 0.586666 0.000331 24 H -0.000000 0.000138 -0.000000 -0.000001 0.000331 0.553302 25 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 26 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 25 26 1 C 0.417788 0.417788 2 O -0.034433 -0.034433 3 C -0.071253 -0.071253 4 C 0.040475 0.040475 5 C 0.019797 0.019797 6 C 0.000052 0.000052 7 C 0.003049 0.003049 8 C 0.010465 0.010465 9 C -0.010539 -0.010539 10 C -0.001411 -0.001411 11 C 0.000002 0.000002 12 C 0.000352 0.000352 13 O -0.000001 -0.000001 14 C 0.000002 0.000002 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H -0.000036 -0.000036 21 H 0.000001 0.000001 22 H 0.000030 0.000030 23 H -0.001418 -0.001418 24 H -0.028790 -0.028790 25 H 0.572037 -0.051259 26 H -0.051259 0.572037 Mulliken charges: 1 1 C -0.143601 2 O -0.492959 3 C 0.695789 4 C -0.270522 5 C -0.284712 6 C -0.265477 7 C 0.085575 8 C 0.085575 9 C -0.265477 10 C -0.284712 11 C -0.270522 12 C 0.695789 13 O -0.492959 14 C -0.143601 15 H 0.138274 16 H 0.135091 17 H 0.135091 18 H 0.086620 19 H 0.079301 20 H 0.101531 21 H 0.101531 22 H 0.079301 23 H 0.086620 24 H 0.138274 25 H 0.135091 26 H 0.135091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264854 2 O -0.492959 3 C 0.695789 4 C -0.183902 5 C -0.205411 6 C -0.163946 7 C 0.085575 8 C 0.085575 9 C -0.163946 10 C -0.205411 11 C -0.183902 12 C 0.695789 13 O -0.492959 14 C 0.264854 Electronic spatial extent (au): = 3027.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6560 YY= -59.0396 ZZ= -87.4291 XY= 2.5967 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2811 YY= 16.3353 ZZ= -12.0542 XY= 2.5967 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.6677 YYYY= -2400.1237 ZZZZ= -113.9089 XXXY= 2.2117 XXXZ= -0.0000 YYYX= -39.7411 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -634.3434 XXZZ= -216.2816 YYZZ= -515.7374 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -7.7404 N-N= 8.523761471077D+02 E-N=-3.138064633464D+03 KE= 6.125847093998D+02 Symmetry AG KE= 2.960528487145D+02 Symmetry BG KE= 1.090110753485D+01 Symmetry AU KE= 1.322370850299D+01 Symmetry BU KE= 2.924070446474D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C12H12O2\ESSELMAN\17-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C12H12O2 1,5-dimethoxynaphthalene\ \0,1\C\O,1,1.419027288\C,2,1.363668965,1,118.3776479\C,3,1.376455312,2 ,124.2887129,1,0.,0\C,4,1.410970225,3,119.9178297,2,180.,0\C,5,1.36935 6853,4,121.2568497,3,0.,0\C,6,1.416479087,5,119.8614157,4,0.,0\C,3,1.4 29235862,4,120.7422703,5,0.,0\C,8,1.416479087,3,121.7783654,4,180.,0\C ,9,1.369356853,8,119.8614157,3,180.,0\C,10,1.410970225,9,121.2568497,8 ,0.,0\C,11,1.376455312,10,119.9178297,9,0.,0\O,12,1.363668965,11,124.2 887129,10,180.,0\C,13,1.419027288,12,118.3776479,11,0.,0\H,14,1.088058 373,13,105.9317275,12,180.,0\H,14,1.094255146,13,111.3159341,12,-61.17 577766,0\H,14,1.094255146,13,111.3159341,12,61.17577766,0\H,11,1.08066 2513,10,119.1486711,9,180.,0\H,10,1.083653088,9,119.9675687,8,180.,0\H ,9,1.080401291,8,119.2401592,3,0.,0\H,6,1.080401291,7,119.2401592,8,18 0.,0\H,5,1.083653088,4,118.7755816,3,180.,0\H,4,1.080662513,5,119.1486 711,6,180.,0\H,1,1.088058373,2,105.9317275,3,180.,0\H,1,1.094255146,2, 111.3159341,3,-61.17577766,0\H,1,1.094255146,2,111.3159341,3,61.175777 66,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-615.1186272\RMSD=4.737e- 09\Dipole=0.,0.,0.\Quadrupole=-2.8847505,-8.9619851,11.8467356,0.,2.86 50628,0.\PG=C02H [SGH(C12H8O2),X(H4)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 32 minutes 47.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 20.7 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:19:29 2025.