Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/3328/Gau-1981181.inp" -scrdir="/scratch/webmo-77271/3328/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981182. 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 18-Oct-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------- #N B3LYP/6-311+G(2d,p) SP ------------------------- 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; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----- C10H6 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. -1.08103 0. C 1.21052 0.69471 0. C 1.20545 2.09397 0. C 0. 2.78339 0. C -1.20545 2.09397 0. C -1.21052 0.69471 0. C -2.44876 -0.02138 0. C -3.49386 -0.6255 0. H -4.4124 -1.15814 0. H -2.1463 2.62689 0. H 0. 3.86503 0. H 2.1463 2.62689 0. C 2.44876 -0.02138 0. C 3.49386 -0.6255 0. H 4.4124 -1.15814 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 -1.081035 0.000000 3 6 0 1.210520 0.694712 0.000000 4 6 0 1.205450 2.093970 0.000000 5 6 0 0.000000 2.783394 0.000000 6 6 0 -1.205450 2.093970 0.000000 7 6 0 -1.210520 0.694712 0.000000 8 6 0 -2.448757 -0.021384 0.000000 9 6 0 -3.493856 -0.625504 0.000000 10 1 0 -4.412401 -1.158137 0.000000 11 1 0 -2.146295 2.626885 0.000000 12 1 0 0.000000 3.865025 0.000000 13 1 0 2.146295 2.626885 0.000000 14 6 0 2.448757 -0.021384 0.000000 15 6 0 3.493856 -0.625504 0.000000 16 1 0 4.412401 -1.158137 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 C 1.395702 2.149101 0.000000 4 C 2.416158 3.396140 1.399267 0.000000 5 C 2.783394 3.864429 2.414115 1.388674 0.000000 6 C 2.416158 3.396140 2.791923 2.410900 1.388674 7 C 1.395702 2.149101 2.421040 2.791923 2.414115 8 C 2.448850 2.668196 3.728686 4.222316 3.723331 9 C 3.549406 3.523427 4.886115 5.429458 4.881354 10 H 4.561860 4.413075 5.920329 6.491259 5.916498 11 H 3.392213 4.284303 3.873177 3.393846 2.151994 12 H 3.865025 4.946060 3.393559 2.142369 1.081631 13 H 3.392213 4.284303 2.146851 1.081290 2.151994 14 C 2.448850 2.668196 1.430393 2.453678 3.723331 15 C 3.549406 3.523427 2.637536 3.554200 4.881354 16 H 4.561860 4.413075 3.699337 4.567355 5.916498 6 7 8 9 10 6 C 0.000000 7 C 1.399267 0.000000 8 C 2.453678 1.430393 0.000000 9 C 3.554200 2.637536 1.207142 0.000000 10 H 4.567355 3.699337 2.268944 1.061802 0.000000 11 H 1.081290 2.146851 2.665485 3.520505 4.411534 12 H 2.142369 3.393559 4.593537 5.689629 6.685913 13 H 3.393846 3.873177 5.303568 6.510709 7.572508 14 C 4.222316 3.728686 4.897514 5.973241 6.954689 15 C 5.429458 4.886115 5.973241 6.987712 7.924178 16 H 6.491259 5.920329 6.954689 7.924178 8.824802 11 12 13 14 15 11 H 0.000000 12 H 2.477816 0.000000 13 H 4.292590 2.477816 0.000000 14 C 5.303568 4.593537 2.665485 0.000000 15 C 6.510709 5.689629 3.520505 1.207142 0.000000 16 H 7.572508 6.685913 4.411534 2.268944 1.061802 16 16 H 0.000000 Stoichiometry C10H6 Framework group C2V[C2(HCCH),SGV(C8H4)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.729142 2 1 0 0.000000 -0.000000 -1.810177 3 6 0 0.000000 1.210520 -0.034430 4 6 0 0.000000 1.205450 1.364828 5 6 0 0.000000 0.000000 2.054252 6 6 0 -0.000000 -1.205450 1.364828 7 6 0 -0.000000 -1.210520 -0.034430 8 6 0 0.000000 -2.448757 -0.750526 9 6 0 0.000000 -3.493856 -1.354646 10 1 0 0.000000 -4.412401 -1.887279 11 1 0 0.000000 -2.146295 1.897743 12 1 0 0.000000 0.000000 3.135883 13 1 0 0.000000 2.146295 1.897743 14 6 0 0.000000 2.448757 -0.750526 15 6 0 0.000000 3.493856 -1.354646 16 1 0 0.000000 4.412401 -1.887279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7032579 0.9098480 0.6807312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 48 symmetry adapted cartesian basis functions of B1 symmetry. There are 108 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 48 symmetry adapted basis functions of B1 symmetry. There are 100 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.2915100760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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= 306 RedAO= T EigKep= 1.50D-06 NBF= 120 38 48 100 NBsUse= 303 1.00D-06 EigRej= 9.05D-07 NBFU= 118 38 48 99 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -384.652225318 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.21542 -10.21541 -10.19667 -10.19485 -10.19479 Alpha occ. eigenvalues -- -10.19237 -10.18605 -10.18605 -10.17722 -10.17722 Alpha occ. eigenvalues -- -0.89027 -0.81323 -0.78859 -0.74825 -0.73949 Alpha occ. eigenvalues -- -0.64815 -0.64185 -0.58385 -0.53901 -0.52744 Alpha occ. eigenvalues -- -0.49877 -0.48831 -0.46891 -0.44845 -0.40821 Alpha occ. eigenvalues -- -0.38641 -0.37825 -0.34404 -0.31045 -0.29540 Alpha occ. eigenvalues -- -0.28984 -0.26028 -0.24736 Alpha virt. eigenvalues -- -0.05842 -0.04519 0.00082 0.01337 0.01570 Alpha virt. eigenvalues -- 0.02137 0.02547 0.02924 0.03271 0.03497 Alpha virt. eigenvalues -- 0.04979 0.05059 0.06004 0.06137 0.06373 Alpha virt. eigenvalues -- 0.08060 0.08303 0.08820 0.10269 0.10455 Alpha virt. eigenvalues -- 0.11564 0.12536 0.12820 0.12978 0.13665 Alpha virt. eigenvalues -- 0.14079 0.14225 0.14747 0.16188 0.16688 Alpha virt. eigenvalues -- 0.16987 0.17325 0.17801 0.18842 0.19285 Alpha virt. eigenvalues -- 0.19916 0.20301 0.20908 0.20935 0.21428 Alpha virt. eigenvalues -- 0.22999 0.23575 0.24222 0.25029 0.25167 Alpha virt. eigenvalues -- 0.26335 0.27140 0.28187 0.28665 0.30771 Alpha virt. eigenvalues -- 0.31080 0.31106 0.31894 0.34479 0.38300 Alpha virt. eigenvalues -- 0.38854 0.38890 0.41297 0.41795 0.46727 Alpha virt. eigenvalues -- 0.47838 0.49128 0.51715 0.51848 0.52132 Alpha virt. eigenvalues -- 0.52582 0.52868 0.53487 0.54805 0.54887 Alpha virt. eigenvalues -- 0.55925 0.56468 0.56800 0.57303 0.58329 Alpha virt. eigenvalues -- 0.60439 0.60804 0.61638 0.63073 0.63333 Alpha virt. eigenvalues -- 0.64583 0.65020 0.66300 0.67224 0.67390 Alpha virt. eigenvalues -- 0.67842 0.69939 0.70188 0.70643 0.70857 Alpha virt. eigenvalues -- 0.71032 0.71521 0.71922 0.75338 0.75460 Alpha virt. eigenvalues -- 0.75828 0.76302 0.79365 0.79422 0.79726 Alpha virt. eigenvalues -- 0.80865 0.81327 0.83235 0.84548 0.87011 Alpha virt. eigenvalues -- 0.88122 0.89485 0.89751 0.90569 0.94273 Alpha virt. eigenvalues -- 0.95435 0.96834 0.97049 0.97905 0.99101 Alpha virt. eigenvalues -- 1.03051 1.03389 1.05199 1.06486 1.09182 Alpha virt. eigenvalues -- 1.13268 1.13697 1.13886 1.16794 1.17528 Alpha virt. eigenvalues -- 1.18933 1.23148 1.25753 1.26327 1.27558 Alpha virt. eigenvalues -- 1.28827 1.28949 1.31081 1.33017 1.34722 Alpha virt. eigenvalues -- 1.37813 1.38053 1.38531 1.42867 1.47578 Alpha virt. eigenvalues -- 1.52544 1.54340 1.54839 1.57868 1.62503 Alpha virt. eigenvalues -- 1.63429 1.63625 1.64362 1.66507 1.72862 Alpha virt. eigenvalues -- 1.72915 1.81748 1.86600 1.90472 1.91735 Alpha virt. eigenvalues -- 1.93145 1.95604 2.04882 2.08988 2.12628 Alpha virt. eigenvalues -- 2.15482 2.16836 2.17935 2.20309 2.23692 Alpha virt. eigenvalues -- 2.27795 2.44239 2.49755 2.58353 2.63029 Alpha virt. eigenvalues -- 2.63302 2.66036 2.66384 2.72060 2.72340 Alpha virt. eigenvalues -- 2.72775 2.74740 2.76547 2.80874 2.82741 Alpha virt. eigenvalues -- 2.84136 2.87144 2.91568 2.92634 2.95512 Alpha virt. eigenvalues -- 2.95891 2.95929 2.95943 3.01576 3.03949 Alpha virt. eigenvalues -- 3.04147 3.05434 3.06576 3.08257 3.11560 Alpha virt. eigenvalues -- 3.11707 3.17509 3.19150 3.19604 3.20951 Alpha virt. eigenvalues -- 3.21179 3.21509 3.23318 3.24571 3.25583 Alpha virt. eigenvalues -- 3.25690 3.25915 3.28707 3.30454 3.30733 Alpha virt. eigenvalues -- 3.30982 3.38634 3.38883 3.41415 3.41605 Alpha virt. eigenvalues -- 3.42345 3.42908 3.43337 3.46310 3.46464 Alpha virt. eigenvalues -- 3.49723 3.53788 3.57626 3.58140 3.59842 Alpha virt. eigenvalues -- 3.60012 3.60017 3.60286 3.63339 3.63889 Alpha virt. eigenvalues -- 3.65675 3.70752 3.71036 3.71421 3.74259 Alpha virt. eigenvalues -- 3.75235 3.78137 3.78448 3.81821 3.87339 Alpha virt. eigenvalues -- 3.88528 3.90796 3.90970 3.92766 4.00103 Alpha virt. eigenvalues -- 4.00916 4.02486 4.07598 4.12836 4.13456 Alpha virt. eigenvalues -- 4.19958 4.20014 4.52179 4.53059 4.59123 Alpha virt. eigenvalues -- 4.80864 4.80893 4.91970 4.97741 5.29530 Alpha virt. eigenvalues -- 23.58411 23.59590 23.77787 24.04575 24.06343 Alpha virt. eigenvalues -- 24.14253 24.16187 24.18265 24.75422 24.76583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436640 0.423094 0.444529 0.093787 -0.392936 0.093787 2 H 0.423094 0.544903 -0.048034 0.022984 -0.009074 0.022984 3 C 0.444529 -0.048034 5.095052 0.070108 0.121542 0.040872 4 C 0.093787 0.022984 0.070108 6.251467 -0.027645 -0.107074 5 C -0.392936 -0.009074 0.121542 -0.027645 5.830793 -0.027645 6 C 0.093787 0.022984 0.040872 -0.107074 -0.027645 6.251467 7 C 0.444529 -0.048034 -0.371897 0.040872 0.121542 0.070108 8 C 0.166855 -0.001267 -0.218391 0.075093 -0.026289 -0.338876 9 C -0.213455 -0.007981 0.189953 -0.115473 0.130232 0.103923 10 H -0.000864 -0.000007 0.001725 -0.000622 0.001237 -0.003366 11 H 0.018333 -0.000403 0.000503 0.013254 -0.078503 0.467108 12 H -0.007131 0.000086 0.018510 -0.061607 0.429293 -0.061607 13 H 0.018333 -0.000403 -0.068743 0.467108 -0.078503 0.013254 14 C 0.166855 -0.001267 0.223524 -0.338876 -0.026289 0.075093 15 C -0.213455 -0.007981 0.141540 0.103923 0.130232 -0.115473 16 H -0.000864 -0.000007 0.015116 -0.003366 0.001237 -0.000622 7 8 9 10 11 12 1 C 0.444529 0.166855 -0.213455 -0.000864 0.018333 -0.007131 2 H -0.048034 -0.001267 -0.007981 -0.000007 -0.000403 0.000086 3 C -0.371897 -0.218391 0.189953 0.001725 0.000503 0.018510 4 C 0.040872 0.075093 -0.115473 -0.000622 0.013254 -0.061607 5 C 0.121542 -0.026289 0.130232 0.001237 -0.078503 0.429293 6 C 0.070108 -0.338876 0.103923 -0.003366 0.467108 -0.061607 7 C 5.095052 0.223524 0.141540 0.015116 -0.068743 0.018510 8 C 0.223524 6.664641 -0.958162 -0.177403 0.001345 0.002112 9 C 0.141540 -0.958162 6.682220 0.549321 -0.012006 0.000650 10 H 0.015116 -0.177403 0.549321 0.468580 -0.000006 -0.000000 11 H -0.068743 0.001345 -0.012006 -0.000006 0.562529 -0.006296 12 H 0.018510 0.002112 0.000650 -0.000000 -0.006296 0.578553 13 H 0.000503 -0.000736 0.000078 0.000000 -0.000348 -0.006296 14 C -0.218391 -0.070458 0.057369 0.000152 -0.000736 0.002112 15 C 0.189953 0.057369 -0.024715 -0.000006 0.000078 0.000650 16 H 0.001725 0.000152 -0.000006 -0.000000 0.000000 -0.000000 13 14 15 16 1 C 0.018333 0.166855 -0.213455 -0.000864 2 H -0.000403 -0.001267 -0.007981 -0.000007 3 C -0.068743 0.223524 0.141540 0.015116 4 C 0.467108 -0.338876 0.103923 -0.003366 5 C -0.078503 -0.026289 0.130232 0.001237 6 C 0.013254 0.075093 -0.115473 -0.000622 7 C 0.000503 -0.218391 0.189953 0.001725 8 C -0.000736 -0.070458 0.057369 0.000152 9 C 0.000078 0.057369 -0.024715 -0.000006 10 H 0.000000 0.000152 -0.000006 -0.000000 11 H -0.000348 -0.000736 0.000078 0.000000 12 H -0.006296 0.002112 0.000650 -0.000000 13 H 0.562529 0.001345 -0.012006 -0.000006 14 C 0.001345 6.664641 -0.958162 -0.177403 15 C -0.012006 -0.958162 6.682220 0.549321 16 H -0.000006 -0.177403 0.549321 0.468580 Mulliken charges: 1 1 C -0.478037 2 H 0.110405 3 C 0.344089 4 C -0.483932 5 C -0.099226 6 C -0.483932 7 C 0.344089 8 C 0.600491 9 C -0.523488 10 H 0.146143 11 H 0.103893 12 H 0.092463 13 H 0.103893 14 C 0.600491 15 C -0.523488 16 H 0.146143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.367632 3 C 0.344089 4 C -0.380038 5 C -0.006763 6 C -0.380038 7 C 0.344089 8 C 0.600491 9 C -0.377344 14 C 0.600491 15 C -0.377344 Electronic spatial extent (au): = 1580.3595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6251 Tot= 0.6251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4478 YY= -48.9629 ZZ= -51.1151 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2725 YY= 5.2124 ZZ= 3.0601 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 11.8988 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1312 XZZ= -0.0000 YZZ= -0.0000 YYZ= -29.0110 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.1466 YYYY= -1269.0627 ZZZZ= -557.1865 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -314.6474 XXZZ= -124.4440 YYZZ= -277.1366 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.072915100760D+02 E-N=-1.706629658074D+03 KE= 3.829658074654D+02 Symmetry A1 KE= 2.201138885476D+02 Symmetry A2 KE= 4.551528661833D+00 Symmetry B1 KE= 6.446129002450D+00 Symmetry B2 KE= 1.518542612535D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-33\SP\RB3LYP\6-311+G(2d,p)\C10H6\ESSELMAN\18-Oct-20 26\0\\#N B3LYP/6-311+G(2d,p) SP\\C10H6\\0,1\C,0,0.,0.,0.\H,0,0.,-1.081 035,0.\C,0,1.21052,0.694712,0.\C,0,1.20545,2.09397,0.\C,0,0.,2.783394, 0.\C,0,-1.20545,2.09397,0.\C,0,-1.21052,0.694712,0.\C,0,-2.448757,-0.0 21384,0.\C,0,-3.493856,-0.625504,0.\H,0,-4.412401,-1.158137,0.\H,0,-2. 146295,2.626885,0.\H,0,0.,3.865025,0.\H,0,2.146295,2.626885,0.\C,0,2.4 48757,-0.021384,0.\C,0,3.493856,-0.625504,0.\H,0,4.412401,-1.158137,0. \\Version=ES64L-G16RevC.01\State=1-A1\HF=-384.6522253\RMSD=9.954e-09\D ipole=0.,0.2459373,0.\Quadrupole=3.8752912,2.2751208,-6.150412,0.,0.,0 .\PG=C02V [C2(H1C1C1H1),SGV(C8H4)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 18 19:58:02 2026.