Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608906/Gau-26770.inp" -scrdir="/scratch/webmo-5066/608906/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26771. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #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; ----------- meta-xylene ----------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 9 B11 6 A10 7 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 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 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 180. D8 -60. D9 60. D10 -180. D11 180. D12 -180. D13 180. D14 -60. D15 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 6 0 -2.567332 0.000000 4.446750 10 1 0 -2.368157 0.000000 5.518398 11 1 0 -3.138904 0.889981 4.183426 12 1 0 -3.138904 -0.889981 4.183426 13 1 0 0.000000 0.000000 5.479000 14 1 0 2.177621 0.000000 4.221750 15 1 0 2.177621 -0.000000 1.707250 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 C 5.134665 3.878194 4.389000 3.878194 2.567982 10 H 6.005072 4.629883 4.862177 4.045331 2.623682 11 H 5.305265 4.199105 4.862177 4.490884 3.269104 12 H 5.305265 4.199105 4.862177 4.490884 3.269104 13 H 5.479000 3.939000 3.454536 2.184034 1.090000 14 H 4.750285 3.454536 2.184034 1.090000 2.184034 15 H 2.767081 2.184034 1.090000 2.184034 3.454536 16 H 1.090000 2.163046 3.457575 4.629883 4.862177 17 H 1.090000 2.163046 2.855081 4.199105 4.862177 18 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 C 1.540000 2.567982 2.767081 0.000000 10 H 2.163046 3.457575 3.815908 1.090000 0.000000 11 H 2.163046 2.855081 2.801353 1.090000 1.779963 12 H 2.163046 2.855081 2.801353 1.090000 1.779963 13 H 2.184034 3.454536 4.355242 2.767081 2.368485 14 H 3.454536 3.939000 5.029000 4.750285 4.727092 15 H 3.939000 3.454536 4.355242 5.479000 5.932027 16 H 4.045331 2.623682 2.368485 5.050494 6.032553 17 H 4.490884 3.269104 3.510455 5.781223 6.610044 18 H 4.490884 3.269104 3.510455 5.781223 6.610044 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.510455 3.510455 0.000000 14 H 5.390637 5.390637 2.514500 0.000000 15 H 5.932027 5.932027 4.355242 2.514500 0.000000 16 H 5.091407 5.091407 5.932027 5.594357 3.815908 17 H 5.832280 6.097849 5.932027 4.958150 2.801353 18 H 6.097849 5.832280 5.932027 4.958150 2.801353 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H10 Framework group CS[SG(C8H6),X(H4)] Deg. of freedom 31 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 -0.377109 -2.746776 -0.000000 2 6 0 -0.377109 -1.206776 -0.000000 3 6 0 -1.610762 -0.494526 0.000000 4 6 0 -1.610762 0.929974 0.000000 5 6 0 -0.377109 1.642224 0.000000 6 6 0 0.856544 0.929974 -0.000000 7 6 0 0.856544 -0.494526 -0.000000 8 1 0 1.800512 -1.039526 -0.000000 9 6 0 2.190223 1.699974 -0.000000 10 1 0 1.991048 2.771622 -0.000000 11 1 0 2.761794 1.436650 0.889981 12 1 0 2.761794 1.436650 -0.889981 13 1 0 -0.377109 2.732224 0.000000 14 1 0 -2.554730 1.474974 0.000000 15 1 0 -2.554730 -1.039526 0.000000 16 1 0 0.650553 -3.110109 -0.000000 17 1 0 -0.890940 -3.110109 0.889981 18 1 0 -0.890940 -3.110109 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4490288 1.7130644 1.1613733 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7845239879 Hartrees. NAtoms= 18 NActive= 18 NUniq= 16 SFac= 1.27D+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= 140 RedAO= T EigKep= 5.37D-04 NBF= 104 36 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 104 36 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=74514103. 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) = -310.878940167 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 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=74521113. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.07D-13 3.33D-08 XBig12= 9.99D+00 8.16D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.07D-13 3.33D-08 XBig12= 1.15D-02 5.77D-02. 3 vectors produced by pass 2 Test12= 1.07D-13 3.33D-08 XBig12= 5.84D-05 4.27D-03. 3 vectors produced by pass 3 Test12= 1.07D-13 3.33D-08 XBig12= 1.02D-07 9.28D-05. 3 vectors produced by pass 4 Test12= 1.07D-13 3.33D-08 XBig12= 1.75D-10 5.28D-06. 3 vectors produced by pass 5 Test12= 1.07D-13 3.33D-08 XBig12= 3.94D-13 3.05D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.5309 Anisotropy = 34.9367 XX= 163.7433 YX= -0.1366 ZX= 0.0000 XY= -5.1958 YY= 189.5494 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 146.2999 Eigenvalues: 146.2999 163.4707 189.8220 2 C Isotropic = 51.3455 Anisotropy = 179.9944 XX= 21.9602 YX= -0.2795 ZX= -0.0000 XY= 0.7408 YY= -39.2655 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.3418 Eigenvalues: -39.2664 21.9611 171.3418 3 C Isotropic = 65.5646 Anisotropy = 154.8655 XX= -8.3460 YX= -41.6571 ZX= -0.0000 XY= -32.5521 YY= 36.2315 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 168.8082 Eigenvalues: -29.3416 57.2271 168.8082 4 C Isotropic = 61.4325 Anisotropy = 166.8231 XX= -16.6732 YX= 36.7006 ZX= -0.0000 XY= 37.7602 YY= 28.3228 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.6479 Eigenvalues: -37.6753 49.3250 172.6479 5 C Isotropic = 64.6368 Anisotropy = 145.1906 XX= 62.3950 YX= 3.6866 ZX= 0.0000 XY= -1.8757 YY= -29.9152 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 161.4305 Eigenvalues: -29.9241 62.4039 161.4305 6 C Isotropic = 51.2922 Anisotropy = 179.2576 XX= -23.3910 YX= -27.3272 ZX= 0.0000 XY= -25.0588 YY= 6.4703 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 170.7972 Eigenvalues: -38.6100 21.6893 170.7972 7 C Isotropic = 62.5363 Anisotropy = 135.7672 XX= -8.8095 YX= 38.0968 ZX= 0.0000 XY= 43.5540 YY= 43.3706 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 153.0478 Eigenvalues: -31.1694 65.7305 153.0478 8 H Isotropic = 24.9782 Anisotropy = 8.5511 XX= 24.6559 YX= 3.5960 ZX= 0.0000 XY= 3.2994 YY= 28.7055 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5734 Eigenvalues: 21.5734 22.6824 30.6790 9 C Isotropic = 166.6121 Anisotropy = 34.9644 XX= 180.6634 YX= 14.9548 ZX= 0.0000 XY= 10.3154 YY= 172.6781 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 146.4948 Eigenvalues: 146.4948 163.4198 189.9217 10 H Isotropic = 30.4850 Anisotropy = 6.8573 XX= 30.5401 YX= 1.5603 ZX= 0.0000 XY= -0.8630 YY= 35.0296 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 25.8853 Eigenvalues: 25.8853 30.5131 35.0565 11 H Isotropic = 29.8577 Anisotropy = 7.4695 XX= 31.5356 YX= 0.1888 ZX= 3.7994 XY= 1.2416 YY= 29.0040 ZY= -0.5250 XZ= 4.9280 YZ= -0.4521 ZZ= 29.0335 Eigenvalues: 25.5497 29.1861 34.8374 12 H Isotropic = 29.8577 Anisotropy = 7.4695 XX= 31.5356 YX= 0.1888 ZX= -3.7994 XY= 1.2416 YY= 29.0040 ZY= 0.5250 XZ= -4.9280 YZ= 0.4521 ZZ= 29.0335 Eigenvalues: 25.5497 29.1861 34.8374 13 H Isotropic = 25.0805 Anisotropy = 6.0598 XX= 29.1199 YX= -0.1807 ZX= -0.0000 XY= 0.0931 YY= 24.1632 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.9583 Eigenvalues: 21.9583 24.1628 29.1203 14 H Isotropic = 24.8222 Anisotropy = 4.6361 XX= 25.5736 YX= 1.3359 ZX= -0.0000 XY= 1.4043 YY= 27.1105 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7826 Eigenvalues: 21.7826 24.7711 27.9129 15 H Isotropic = 24.9565 Anisotropy = 6.5015 XX= 25.2759 YX= -2.0167 ZX= -0.0000 XY= -2.6198 YY= 27.9523 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.6414 Eigenvalues: 21.6414 23.9373 29.2909 16 H Isotropic = 30.4655 Anisotropy = 6.5001 XX= 33.5170 YX= -0.5864 ZX= 0.0000 XY= -3.1220 YY= 32.1171 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.7625 Eigenvalues: 25.7625 30.8352 34.7990 17 H Isotropic = 29.8204 Anisotropy = 7.6902 XX= 29.0610 YX= 0.5559 ZX= -2.4322 XY= 1.4854 YY= 31.4355 ZY= -2.9954 XZ= -2.9137 YZ= -4.0533 ZZ= 28.9646 Eigenvalues: 25.5679 28.9459 34.9472 18 H Isotropic = 29.8204 Anisotropy = 7.6902 XX= 29.0610 YX= 0.5559 ZX= 2.4322 XY= 1.4854 YY= 31.4355 ZY= 2.9954 XZ= 2.9137 YZ= 4.0533 ZZ= 28.9646 Eigenvalues: 25.5679 28.9459 34.9472 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19720 -10.19669 -10.18943 -10.18447 -10.18432 Alpha occ. eigenvalues -- -10.18358 -10.18012 -10.17987 -0.83602 -0.76645 Alpha occ. eigenvalues -- -0.74345 -0.68199 -0.66946 -0.58630 -0.55766 Alpha occ. eigenvalues -- -0.49148 -0.45437 -0.43970 -0.41962 -0.41250 Alpha occ. eigenvalues -- -0.40137 -0.39487 -0.39039 -0.36951 -0.33081 Alpha occ. eigenvalues -- -0.32983 -0.32458 -0.23391 -0.22653 Alpha virt. eigenvalues -- 0.00118 0.00668 0.09777 0.12168 0.12706 Alpha virt. eigenvalues -- 0.13568 0.14357 0.15585 0.17565 0.18439 Alpha virt. eigenvalues -- 0.18732 0.19820 0.20611 0.23387 0.23717 Alpha virt. eigenvalues -- 0.30833 0.32170 0.33041 0.37140 0.42629 Alpha virt. eigenvalues -- 0.49521 0.52236 0.53604 0.54529 0.55287 Alpha virt. eigenvalues -- 0.56740 0.57381 0.57986 0.58687 0.61740 Alpha virt. eigenvalues -- 0.62275 0.64771 0.65648 0.69290 0.69370 Alpha virt. eigenvalues -- 0.72068 0.74044 0.76122 0.76165 0.77525 Alpha virt. eigenvalues -- 0.82787 0.84975 0.85791 0.89123 0.89488 Alpha virt. eigenvalues -- 0.90206 0.91162 0.92697 0.94885 0.96170 Alpha virt. eigenvalues -- 0.97140 0.99169 1.03204 1.10976 1.13194 Alpha virt. eigenvalues -- 1.15293 1.18687 1.19050 1.26807 1.33153 Alpha virt. eigenvalues -- 1.37263 1.38151 1.40633 1.44125 1.47319 Alpha virt. eigenvalues -- 1.49594 1.50327 1.54489 1.76176 1.79132 Alpha virt. eigenvalues -- 1.84120 1.85116 1.88339 1.89147 1.89598 Alpha virt. eigenvalues -- 1.90080 1.91466 1.94762 2.03215 2.04618 Alpha virt. eigenvalues -- 2.11913 2.13480 2.15821 2.16459 2.21113 Alpha virt. eigenvalues -- 2.27612 2.30244 2.30290 2.30833 2.34917 Alpha virt. eigenvalues -- 2.35448 2.35912 2.40563 2.59175 2.60961 Alpha virt. eigenvalues -- 2.61902 2.71636 2.73027 2.77350 2.77666 Alpha virt. eigenvalues -- 2.89967 3.04603 3.33747 4.06644 4.11394 Alpha virt. eigenvalues -- 4.11750 4.23520 4.24857 4.36453 4.42325 Alpha virt. eigenvalues -- 4.69259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194217 0.343571 -0.064154 0.005125 0.000674 0.005468 2 C 0.343571 4.664455 0.535464 -0.014357 -0.034512 -0.015557 3 C -0.064154 0.535464 4.970740 0.522757 -0.041195 -0.035714 4 C 0.005125 -0.014357 0.522757 4.899145 0.515267 -0.020170 5 C 0.000674 -0.034512 -0.041195 0.515267 4.951622 0.558014 6 C 0.005468 -0.015557 -0.035714 -0.020170 0.558014 4.671372 7 C -0.045776 0.537880 -0.039487 -0.044300 -0.040110 0.514803 8 H -0.009286 -0.041348 0.005398 0.000116 0.004914 -0.049794 9 C -0.000185 0.004665 0.000657 0.006187 -0.050697 0.343404 10 H 0.000002 -0.000112 -0.000011 0.000136 -0.003196 -0.029696 11 H 0.000001 -0.000042 0.000022 -0.000175 0.000741 -0.027861 12 H 0.000001 -0.000042 0.000022 -0.000175 0.000741 -0.027861 13 H 0.000007 0.000403 0.004105 -0.044670 0.352613 -0.039795 14 H -0.000160 0.003091 -0.038869 0.351699 -0.038000 0.003411 15 H -0.006982 -0.046692 0.357705 -0.043464 0.004142 0.000470 16 H 0.365173 -0.029912 0.003766 -0.000152 -0.000000 0.000093 17 H 0.365511 -0.027790 -0.002702 -0.000007 0.000015 -0.000149 18 H 0.365511 -0.027790 -0.002702 -0.000007 0.000015 -0.000149 7 8 9 10 11 12 1 C -0.045776 -0.009286 -0.000185 0.000002 0.000001 0.000001 2 C 0.537880 -0.041348 0.004665 -0.000112 -0.000042 -0.000042 3 C -0.039487 0.005398 0.000657 -0.000011 0.000022 0.000022 4 C -0.044300 0.000116 0.006187 0.000136 -0.000175 -0.000175 5 C -0.040110 0.004914 -0.050697 -0.003196 0.000741 0.000741 6 C 0.514803 -0.049794 0.343404 -0.029696 -0.027861 -0.027861 7 C 5.037941 0.351984 -0.059593 0.003471 -0.002763 -0.002763 8 H 0.351984 0.615278 -0.006655 0.000011 0.001949 0.001949 9 C -0.059593 -0.006655 5.194514 0.365799 0.365162 0.365162 10 H 0.003471 0.000011 0.365799 0.556542 -0.026763 -0.026763 11 H -0.002763 0.001949 0.365162 -0.026763 0.557633 -0.030652 12 H -0.002763 0.001949 0.365162 -0.026763 -0.030652 0.557633 13 H 0.005359 -0.000147 -0.009936 0.006952 0.000133 0.000133 14 H 0.000946 0.000016 -0.000170 -0.000006 0.000003 0.000003 15 H 0.004810 -0.000150 0.000008 -0.000000 -0.000000 -0.000000 16 H -0.003396 0.007013 -0.000004 0.000000 -0.000000 -0.000000 17 H 0.000563 0.000105 0.000003 -0.000000 -0.000000 0.000000 18 H 0.000563 0.000105 0.000003 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000007 -0.000160 -0.006982 0.365173 0.365511 0.365511 2 C 0.000403 0.003091 -0.046692 -0.029912 -0.027790 -0.027790 3 C 0.004105 -0.038869 0.357705 0.003766 -0.002702 -0.002702 4 C -0.044670 0.351699 -0.043464 -0.000152 -0.000007 -0.000007 5 C 0.352613 -0.038000 0.004142 -0.000000 0.000015 0.000015 6 C -0.039795 0.003411 0.000470 0.000093 -0.000149 -0.000149 7 C 0.005359 0.000946 0.004810 -0.003396 0.000563 0.000563 8 H -0.000147 0.000016 -0.000150 0.007013 0.000105 0.000105 9 C -0.009936 -0.000170 0.000008 -0.000004 0.000003 0.000003 10 H 0.006952 -0.000006 -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000133 0.000003 -0.000000 -0.000000 -0.000000 0.000000 12 H 0.000133 0.000003 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.607301 -0.004325 -0.000158 -0.000000 -0.000000 -0.000000 14 H -0.004325 0.599083 -0.004469 0.000002 0.000000 0.000000 15 H -0.000158 -0.004469 0.608943 0.000035 0.001903 0.001903 16 H -0.000000 0.000002 0.000035 0.557659 -0.026801 -0.026801 17 H -0.000000 0.000000 0.001903 -0.026801 0.556717 -0.030436 18 H -0.000000 0.000000 0.001903 -0.026801 -0.030436 0.556717 Mulliken charges: 1 1 C -0.518716 2 C 0.148624 3 C -0.175800 4 C -0.132955 5 C -0.181049 6 C 0.149714 7 C -0.220132 8 H 0.118541 9 C -0.518322 10 H 0.153635 11 H 0.162613 12 H 0.162613 13 H 0.122026 14 H 0.127745 15 H 0.121996 16 H 0.153327 17 H 0.163070 18 H 0.163070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039248 2 C 0.148624 3 C -0.053804 4 C -0.005210 5 C -0.059023 6 C 0.149714 7 C -0.101591 9 C -0.039461 Electronic spatial extent (au): = 1052.7048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2436 Y= -0.1950 Z= 0.0000 Tot= 0.3120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5430 YY= -44.4265 ZZ= -51.2865 XY= 0.3270 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2090 YY= 2.3255 ZZ= -4.5345 XY= 0.3270 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9591 YYY= 3.4418 ZZZ= 0.0000 XYY= -1.7529 XXY= -0.7159 XXZ= 0.0000 XZZ= 2.3919 YZZ= -2.0653 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.7949 YYYY= -781.9190 ZZZZ= -66.5151 XXXY= -100.7880 XXXZ= -0.0000 YYYX= -95.6346 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -222.4168 XXZZ= -109.3883 YYZZ= -146.5378 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -27.7821 N-N= 3.357845239879D+02 E-N=-1.390199754079D+03 KE= 3.073583680661D+02 Symmetry A' KE= 2.970738220525D+02 Symmetry A" KE= 1.028454601355D+01 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C8H10\AVANAARTSEN\03-Mar-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\meta-xylene\\0,1\C\C,1,1. 54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-180.,0\C,4,1.4245,3,120.,2,- 0.00000085,0\C,5,1.4245,4,120.,3,-0.00000085,0\C,2,1.4245,3,120.,4,0.0 0000085,0\H,7,1.09,2,120.,3,-180.,0\C,6,1.54,7,120.,2,180.,0\H,9,1.09, 6,109.47122063,7,180.,0\H,9,1.09,6,109.47122063,7,-60.,0\H,9,1.09,6,10 9.47122063,7,60.,0\H,5,1.09,4,120.,3,-180.,0\H,4,1.09,3,120.,2,180.,0\ H,3,1.09,4,120.,5,-180.,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.09,2, 109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G 16RevB.01\State=1-A'\HF=-310.8789402\RMSD=5.035e-09\Dipole=-0.0958333, 0.,-0.0767058\Quadrupole=1.6423525,-3.3713155,1.728963,0.,-0.2430809,0 .\PG=CS [SG(C8H6),X(H4)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:43:36 2019.