Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/99359/Gau-284924.inp" -scrdir="/scratch/webmo-1704971/99359/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 284925. 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 6-Feb-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; ----------------------------- C5H5N E-1-cyano-1,3-butadiene ----------------------------- 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 N 5 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.33626 B2 1.4465 B3 1.34462 B4 1.42147 B5 1.15438 B6 1.08505 B7 1.08596 B8 1.08664 B9 1.08438 B10 1.08228 A1 123.35306 A2 123.69241 A3 122.9696 A4 153.58308 A5 120.9091 A6 117.25109 A7 119.70313 A8 121.42625 A9 121.5334 D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 0. D8 180. 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 1.336261 3 6 0 1.208264 0.000000 2.131544 4 6 0 1.216227 0.000000 3.476141 5 6 0 2.413342 0.000000 4.242619 6 7 0 3.371899 0.000000 4.885863 7 1 0 0.288593 0.000000 4.039009 8 1 0 2.154403 0.000000 1.598512 9 1 0 -0.943858 0.000000 1.874696 10 1 0 0.925314 0.000000 -0.565396 11 1 0 -0.922467 0.000000 -0.566028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336261 0.000000 3 C 2.450180 1.446505 0.000000 4 C 3.682766 2.461361 1.344620 0.000000 5 C 4.880987 3.777716 2.430813 1.421468 0.000000 6 N 5.936443 4.895853 3.502512 2.575701 1.154380 7 H 4.049306 2.718112 2.117597 1.085047 2.134483 8 H 2.682665 2.170306 1.085957 2.098967 2.656755 9 H 2.098894 1.086638 2.167395 2.688977 4.108266 10 H 1.084379 2.114829 2.711742 4.051993 5.033014 11 H 1.082282 2.114155 3.437574 4.573090 5.852411 6 7 8 9 10 6 N 0.000000 7 H 3.197490 0.000000 8 H 3.505563 3.072014 0.000000 9 H 5.262403 2.490619 3.110547 0.000000 10 H 5.975115 4.648221 2.488606 3.073736 0.000000 11 H 6.940079 4.761621 3.761963 2.440819 1.847781 11 11 H 0.000000 Stoichiometry C5H5N Framework group CS[SG(C5H5N)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797565 2.756949 0.000000 2 6 0 -1.042227 1.443277 0.000000 3 6 0 0.000000 0.440212 0.000000 4 6 0 -0.238358 -0.883113 0.000000 5 6 0 0.798182 -1.855818 -0.000000 6 7 0 1.622761 -2.663694 -0.000000 7 1 0 -1.253370 -1.266621 0.000000 8 1 0 1.027740 0.791001 -0.000000 9 1 0 -2.068714 1.086759 0.000000 10 1 0 0.215627 3.143368 -0.000000 11 1 0 -1.600802 3.482308 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9721559 1.4435608 1.3702258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 151 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.4661796271 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 7.89D-06 NBF= 139 53 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 139 53 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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") 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') 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) = -248.316632091 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 192 NOA= 21 NOB= 21 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.98366447D+02 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= 11 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= 1.20D-13 3.33D-08 XBig12= 1.64D+01 1.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.20D-13 3.33D-08 XBig12= 6.17D-02 1.18D-01. 3 vectors produced by pass 2 Test12= 1.20D-13 3.33D-08 XBig12= 2.59D-04 8.00D-03. 3 vectors produced by pass 3 Test12= 1.20D-13 3.33D-08 XBig12= 8.28D-07 3.57D-04. 3 vectors produced by pass 4 Test12= 1.20D-13 3.33D-08 XBig12= 3.57D-09 2.36D-05. 3 vectors produced by pass 5 Test12= 1.20D-13 3.33D-08 XBig12= 1.35D-11 1.00D-06. 1 vectors produced by pass 6 Test12= 1.20D-13 3.33D-08 XBig12= 4.07D-14 8.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 51.8983 Anisotropy = 160.0576 XX= -50.2636 YX= 26.3459 ZX= 0.0000 XY= 22.2218 YY= 47.3552 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 158.6034 Eigenvalues: -55.9708 53.0624 158.6034 2 C Isotropic = 40.5012 Anisotropy = 162.5958 XX= -72.9282 YX= 0.2596 ZX= -0.0000 XY= 6.8274 YY= 45.5335 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 148.8984 Eigenvalues: -73.0341 45.6394 148.8984 3 C Isotropic = 25.8403 Anisotropy = 174.1439 XX= -89.5925 YX= 0.5635 ZX= 0.0000 XY= 22.5866 YY= 25.1772 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 141.9362 Eigenvalues: -90.7482 26.3329 141.9362 4 C Isotropic = 77.9124 Anisotropy = 111.7171 XX= -8.9841 YX= 29.8815 ZX= 0.0000 XY= 31.7338 YY= 90.3308 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 152.3905 Eigenvalues: -17.7644 99.1111 152.3905 5 C Isotropic = 61.9682 Anisotropy = 341.6370 XX= 122.3113 YX= -168.6800 ZX= -0.0000 XY= -172.6219 YY= 115.7768 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -52.1833 Eigenvalues: -52.1833 -51.6382 289.7263 6 N Isotropic = -49.0657 Anisotropy = 413.5357 XX= 32.0456 YX= -204.4856 ZX= 0.0000 XY= -201.7765 YY= 14.5659 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -193.8087 Eigenvalues: -193.8087 -180.0132 226.6247 7 H Isotropic = 26.5440 Anisotropy = 4.4475 XX= 26.2638 YX= -1.7061 ZX= -0.0000 XY= 0.6044 YY= 29.4155 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.9527 Eigenvalues: 23.9527 26.1703 29.5090 8 H Isotropic = 24.7431 Anisotropy = 6.9318 XX= 20.5121 YX= -1.7959 ZX= -0.0000 XY= -0.3960 YY= 29.2286 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.4886 Eigenvalues: 20.3765 24.4886 29.3643 9 H Isotropic = 25.2150 Anisotropy = 5.6096 XX= 22.3562 YX= -1.2994 ZX= -0.0000 XY= -0.8353 YY= 28.7821 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 24.5067 Eigenvalues: 22.1835 24.5067 28.9547 10 H Isotropic = 26.1438 Anisotropy = 4.9499 XX= 23.0391 YX= -1.2252 ZX= 0.0000 XY= 1.5304 YY= 29.4401 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.9522 Eigenvalues: 23.0355 25.9522 29.4437 11 H Isotropic = 26.2629 Anisotropy = 4.2840 XX= 24.1487 YX= 1.9085 ZX= -0.0000 XY= 0.2963 YY= 28.8744 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.7657 Eigenvalues: 23.9042 25.7657 29.1189 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31776 -10.22718 -10.22267 -10.21567 -10.20902 Alpha occ. eigenvalues -- -10.20174 -0.91845 -0.85306 -0.78829 -0.67548 Alpha occ. eigenvalues -- -0.59509 -0.54774 -0.51180 -0.44983 -0.43711 Alpha occ. eigenvalues -- -0.39539 -0.39147 -0.37141 -0.34590 -0.34442 Alpha occ. eigenvalues -- -0.26708 Alpha virt. eigenvalues -- -0.08911 -0.00410 0.00364 0.00703 0.01274 Alpha virt. eigenvalues -- 0.02493 0.04101 0.04646 0.04977 0.06837 Alpha virt. eigenvalues -- 0.06993 0.07922 0.08077 0.08826 0.10537 Alpha virt. eigenvalues -- 0.12159 0.12289 0.13038 0.13387 0.14456 Alpha virt. eigenvalues -- 0.15638 0.15742 0.18389 0.19112 0.20340 Alpha virt. eigenvalues -- 0.20781 0.21474 0.22349 0.22697 0.24168 Alpha virt. eigenvalues -- 0.24691 0.27059 0.27233 0.28982 0.33886 Alpha virt. eigenvalues -- 0.34606 0.36416 0.39638 0.46241 0.47351 Alpha virt. eigenvalues -- 0.48910 0.50044 0.50118 0.50858 0.53383 Alpha virt. eigenvalues -- 0.53684 0.56748 0.57262 0.58188 0.60813 Alpha virt. eigenvalues -- 0.61252 0.61815 0.63054 0.65788 0.66487 Alpha virt. eigenvalues -- 0.68593 0.69470 0.69527 0.70512 0.73672 Alpha virt. eigenvalues -- 0.74198 0.77119 0.78114 0.78822 0.80716 Alpha virt. eigenvalues -- 0.82483 0.83470 0.85230 0.87305 0.87619 Alpha virt. eigenvalues -- 0.88490 0.91247 0.97985 1.01659 1.03869 Alpha virt. eigenvalues -- 1.06967 1.08495 1.14714 1.16547 1.17082 Alpha virt. eigenvalues -- 1.20785 1.23508 1.25493 1.28336 1.33938 Alpha virt. eigenvalues -- 1.34178 1.40065 1.42964 1.44871 1.49645 Alpha virt. eigenvalues -- 1.53991 1.57248 1.63914 1.63973 1.69488 Alpha virt. eigenvalues -- 1.77373 1.79735 1.85285 1.88075 1.99579 Alpha virt. eigenvalues -- 2.03565 2.05428 2.08530 2.14061 2.17418 Alpha virt. eigenvalues -- 2.25663 2.28788 2.39708 2.43008 2.44723 Alpha virt. eigenvalues -- 2.53998 2.63293 2.68305 2.68949 2.71660 Alpha virt. eigenvalues -- 2.75171 2.77872 2.79996 2.83951 2.89171 Alpha virt. eigenvalues -- 2.93839 2.94715 2.98431 3.06466 3.07310 Alpha virt. eigenvalues -- 3.10935 3.15946 3.17901 3.20254 3.23671 Alpha virt. eigenvalues -- 3.23767 3.27308 3.30747 3.31078 3.34355 Alpha virt. eigenvalues -- 3.39160 3.44047 3.46831 3.47713 3.50176 Alpha virt. eigenvalues -- 3.52130 3.56190 3.60809 3.60946 3.62764 Alpha virt. eigenvalues -- 3.66430 3.68454 3.77069 3.79523 3.83923 Alpha virt. eigenvalues -- 3.89681 3.97886 4.05610 4.12490 4.16665 Alpha virt. eigenvalues -- 4.23972 4.45128 4.62264 4.80384 4.80459 Alpha virt. eigenvalues -- 4.81710 5.05490 5.11797 5.18057 5.72012 Alpha virt. eigenvalues -- 23.78956 23.82897 24.07154 24.11934 24.20571 Alpha virt. eigenvalues -- 35.84839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148302 0.522797 -0.032598 0.062327 -0.120962 0.003079 2 C 0.522797 4.874912 0.247646 0.178218 -0.193959 0.012652 3 C -0.032598 0.247646 4.757672 0.302441 0.356335 -0.037091 4 C 0.062327 0.178218 0.302441 5.634053 -1.059477 0.327472 5 C -0.120962 -0.193959 0.356335 -1.059477 7.237900 0.091404 6 N 0.003079 0.012652 -0.037091 0.327472 0.091404 6.840720 7 H 0.003704 -0.009508 -0.046567 0.426689 -0.056155 -0.002718 8 H -0.010009 -0.033182 0.375118 -0.000740 -0.009895 0.001553 9 H -0.041286 0.388870 -0.036220 -0.006791 0.013931 -0.000112 10 H 0.393672 -0.044347 0.001104 0.006240 0.002800 -0.000030 11 H 0.383893 -0.019572 0.016439 -0.001338 0.000200 0.000001 7 8 9 10 11 1 C 0.003704 -0.010009 -0.041286 0.393672 0.383893 2 C -0.009508 -0.033182 0.388870 -0.044347 -0.019572 3 C -0.046567 0.375118 -0.036220 0.001104 0.016439 4 C 0.426689 -0.000740 -0.006791 0.006240 -0.001338 5 C -0.056155 -0.009895 0.013931 0.002800 0.000200 6 N -0.002718 0.001553 -0.000112 -0.000030 0.000001 7 H 0.559554 0.006459 0.005849 0.000072 -0.000032 8 H 0.006459 0.560269 0.005317 0.004910 -0.000246 9 H 0.005849 0.005317 0.587661 0.006878 -0.008898 10 H 0.000072 0.004910 0.006878 0.562753 -0.036495 11 H -0.000032 -0.000246 -0.008898 -0.036495 0.556519 Mulliken charges: 1 1 C -0.312920 2 C 0.075472 3 C 0.095720 4 C 0.130906 5 C -0.262122 6 N -0.236930 7 H 0.112653 8 H 0.100446 9 H 0.084802 10 H 0.102443 11 H 0.109529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100948 2 C 0.160274 3 C 0.196166 4 C 0.243559 5 C -0.262122 6 N -0.236930 Electronic spatial extent (au): = 808.6325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8838 Y= 3.8551 Z= 0.0000 Tot= 4.8144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0316 YY= -41.2744 ZZ= -38.4063 XY= 7.5339 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8724 YY= -2.3703 ZZ= 0.4978 XY= 7.5339 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4335 YYY= 47.1546 ZZZ= -0.0000 XYY= -25.9834 XXY= 17.7995 XXZ= 0.0000 XZZ= 1.3162 YZZ= -2.7925 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0725 YYYY= -891.0854 ZZZZ= -44.7380 XXXY= 188.6275 XXXZ= 0.0000 YYYX= 217.7952 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -209.8978 XXZZ= -51.7251 YYZZ= -159.4259 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 59.5712 N-N= 1.784661796271D+02 E-N=-9.333942964786D+02 KE= 2.472628803275D+02 Symmetry A' KE= 2.400889110888D+02 Symmetry A" KE= 7.173969238692D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C5H5N1\BESSELMAN\06-Feb-2 024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C5H5N E-1-cyano-1 ,3-butadiene\\0,1\C\C,1,1.336260876\C,2,1.44650493,1,123.353056\C,3,1. 344620241,2,123.6924068,1,180.,0\C,4,1.421468347,3,122.9695982,2,180., 0\N,5,1.154380422,3,153.5830786,2,180.,0\H,4,1.085046765,3,120.909097, 2,0.,0\H,3,1.085956919,2,117.251092,1,0.,0\H,2,1.086637639,1,119.70312 71,3,180.,0\H,1,1.084378934,2,121.426251,3,0.,0\H,1,1.082281805,2,121. 5333976,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-248.3166321\ RMSD=5.468e-09\Dipole=-1.3931083,0.,-1.2833367\Quadrupole=-0.7300616,0 .3701123,0.3599494,0.,-5.7934777,0.\PG=CS [SG(C5H5N1)]\\@ The archive entry for this job was punched. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 32.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 6 08:27:30 2024.