Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385444/Gau-68210.inp" -scrdir="/scratch/webmo-1704971/385444/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68211. 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-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ C2H3N acetonitrile ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.45728 N 0. 0. 2.60715 H 0. 1.02423 -0.37553 H 0.88701 -0.51212 -0.37553 H -0.88701 -0.51212 -0.37553 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 1.457280 3 7 0 0.000000 0.000000 2.607150 4 1 0 0.000000 1.024231 -0.375531 5 1 0 0.887010 -0.512115 -0.375531 6 1 0 -0.887010 -0.512115 -0.375531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457280 0.000000 3 N 2.607150 1.149870 0.000000 4 H 1.090905 2.099582 3.153638 0.000000 5 H 1.090904 2.099582 3.153638 1.774020 0.000000 6 H 1.090904 2.099582 3.153638 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3[C3(CCN),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -1.175779 2 6 0 -0.000000 0.000000 0.281501 3 7 0 -0.000000 0.000000 1.431371 4 1 0 -1.024231 0.000000 -1.551310 5 1 0 0.512115 0.887010 -1.551310 6 1 0 0.512115 -0.887010 -1.551310 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364026 9.2608447 9.2608447 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.6128449259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 4.97D-05 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=27145175. 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) = -132.799089743 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 Alpha occ. eigenvalues -- -0.52526 -0.47354 -0.47354 -0.37140 -0.34046 Alpha occ. eigenvalues -- -0.34046 Alpha virt. eigenvalues -- -0.01175 0.02085 0.02085 0.03462 0.04287 Alpha virt. eigenvalues -- 0.04287 0.08101 0.09156 0.09156 0.13197 Alpha virt. eigenvalues -- 0.14048 0.14048 0.17323 0.21662 0.22494 Alpha virt. eigenvalues -- 0.22494 0.24037 0.28645 0.39660 0.39660 Alpha virt. eigenvalues -- 0.41625 0.51340 0.51340 0.54132 0.54132 Alpha virt. eigenvalues -- 0.59128 0.63227 0.63227 0.66500 0.68366 Alpha virt. eigenvalues -- 0.72014 0.72014 0.80920 0.83579 0.85592 Alpha virt. eigenvalues -- 0.85592 1.00144 1.01424 1.01424 1.21903 Alpha virt. eigenvalues -- 1.21903 1.25161 1.25708 1.25708 1.37374 Alpha virt. eigenvalues -- 1.40664 1.68677 1.68677 1.79894 1.79894 Alpha virt. eigenvalues -- 1.80938 2.01625 2.12214 2.12214 2.17342 Alpha virt. eigenvalues -- 2.32012 2.32242 2.32242 2.59037 2.59037 Alpha virt. eigenvalues -- 2.76395 2.83789 2.83789 3.09754 3.17096 Alpha virt. eigenvalues -- 3.17096 3.23177 3.23177 3.28261 3.28261 Alpha virt. eigenvalues -- 3.39886 3.45466 3.45466 3.74970 4.03233 Alpha virt. eigenvalues -- 4.03233 4.12697 4.23617 4.23617 4.67459 Alpha virt. eigenvalues -- 4.81080 4.81080 5.12782 5.12782 5.65775 Alpha virt. eigenvalues -- 23.95597 24.15594 35.80337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 1 1 C 1S 0.00002 0.56291 -0.00831 -0.02048 -0.10403 2 2S -0.00010 0.46294 -0.00671 -0.03161 -0.16123 3 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00035 0.00060 0.00068 0.01535 0.02018 6 3S 0.00065 0.02156 -0.00205 0.08090 0.42436 7 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 8 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 9 3PZ 0.00268 0.00026 -0.00328 0.02119 0.04021 10 4S 0.02485 -0.01230 0.01121 0.03772 0.22387 11 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 12 4PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 13 4PZ 0.01015 -0.00409 0.00346 0.00523 -0.00104 14 5S -0.01026 -0.01213 0.02195 0.03127 0.12604 15 5PX 0.00000 -0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 17 5PZ -0.00320 -0.00166 0.00514 0.00511 0.02500 18 6D 0 0.00010 0.00011 -0.00026 0.00198 0.00415 19 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 23 7D 0 0.00114 -0.00139 -0.00170 0.00184 0.00663 24 7D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 7D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 28 2 C 1S -0.00001 0.00826 0.56262 -0.08715 -0.02402 29 2S 0.00032 0.00686 0.46293 -0.13344 -0.03789 30 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00029 -0.00042 -0.00105 0.09928 -0.11078 33 3S 0.00214 0.00273 0.02501 0.34297 0.09847 34 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 35 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 36 3PZ -0.00180 0.00077 0.01008 0.10106 -0.14959 37 4S -0.00556 -0.01206 0.03440 0.11070 0.06436 38 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.02627 -0.01191 0.02997 0.00298 -0.05546 41 5S 0.01175 0.00610 -0.01669 -0.00852 -0.11755 42 5PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 43 5PY -0.00000 0.00000 -0.00000 0.00000 0.00000 44 5PZ -0.00245 -0.00405 0.01211 0.02094 0.02778 45 6D 0 -0.00068 0.00036 0.00216 0.02084 0.00343 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 7D 0 -0.00501 -0.00550 0.00752 0.01022 0.00960 51 7D+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 52 7D-1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 7D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 54 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3 N 1S 0.55729 -0.00000 -0.00034 -0.09732 0.03376 56 2S 0.46568 -0.00008 -0.00002 -0.15261 0.05356 57 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 58 2PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 59 2PZ -0.00121 0.00001 -0.00120 -0.10047 0.02933 60 3S 0.01896 0.00155 0.00005 0.41790 -0.15264 61 3PX -0.00000 0.00000 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 63 3PZ -0.00272 -0.00060 0.00663 -0.12738 0.03392 64 4S -0.02440 0.01257 -0.05047 0.24052 -0.07288 65 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 66 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 67 4PZ 0.00754 -0.00330 0.02250 -0.03823 -0.00096 68 5S -0.00490 0.00767 -0.01423 -0.03242 0.01755 69 5PX 0.00000 -0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 71 5PZ 0.00124 -0.00200 -0.00091 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4PZ 0.00552 88 5 H 1S 0.27483 89 2S 0.48380 90 3S 0.05497 91 4PX 0.00738 92 4PY 0.01206 93 4PZ 0.00552 94 6 H 1S 0.27483 95 2S 0.48380 96 3S 0.05497 97 4PX 0.00738 98 4PY 0.01206 99 4PZ 0.00552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071035 0.059248 0.124588 0.413549 0.413549 0.413549 2 C 0.059248 5.385230 0.406541 -0.046628 -0.046628 -0.046628 3 N 0.124588 0.406541 6.754092 -0.002513 -0.002513 -0.002513 4 H 0.413549 -0.046628 -0.002513 0.527489 -0.026672 -0.026672 5 H 0.413549 -0.046628 -0.002513 -0.026672 0.527489 -0.026672 6 H 0.413549 -0.046628 -0.002513 -0.026672 -0.026672 0.527489 Mulliken charges: 1 1 C -0.495518 2 C 0.288863 3 N -0.277684 4 H 0.161446 5 H 0.161446 6 H 0.161446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011180 2 C 0.288863 3 N -0.277684 Electronic spatial extent (au): = 161.5711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.0585 Tot= 4.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7588 YY= -17.7588 ZZ= -20.9955 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0789 YY= 1.0789 ZZ= -2.1578 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8132 YYY= 0.0000 ZZZ= -12.8314 XYY= 0.8132 XXY= 0.0000 XXZ= -2.1796 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1796 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0172 YYYY= -25.0172 ZZZZ= -183.3028 XXXY= -0.0000 XXXZ= 1.3430 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.3391 XXZZ= -31.2959 YYZZ= -31.2959 XXYZ= -0.0000 YYXZ= -1.3430 ZZXY= -0.0000 N-N= 5.861284492592D+01 E-N=-4.261300232396D+02 KE= 1.322413641708D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.314941 22.047943 2 O -10.227951 15.954009 3 O -10.216691 15.943345 4 O -0.917853 2.273322 5 O -0.786335 1.486026 6 O -0.525264 1.475189 7 O -0.473544 1.001682 8 O -0.473544 1.001682 9 O -0.371399 2.022916 10 O -0.340462 1.457285 11 O -0.340462 1.457285 12 V -0.011748 0.371529 13 V 0.020852 1.350720 14 V 0.020852 1.350720 15 V 0.034621 0.202642 16 V 0.042875 0.339425 17 V 0.042875 0.339424 18 V 0.081015 0.347685 19 V 0.091562 0.235509 20 V 0.091563 0.235508 21 V 0.131972 0.423629 22 V 0.140479 0.783916 23 V 0.140479 0.783916 24 V 0.173230 1.214490 25 V 0.216622 0.918749 26 V 0.224943 0.598478 27 V 0.224943 0.598479 28 V 0.240374 0.492398 29 V 0.286447 0.821660 30 V 0.396604 0.879856 31 V 0.396604 0.879856 32 V 0.416254 1.340441 33 V 0.513403 1.696832 34 V 0.513403 1.696832 35 V 0.541320 1.410017 36 V 0.541321 1.410017 37 V 0.591276 1.565664 38 V 0.632274 1.145435 39 V 0.632274 1.145435 40 V 0.665001 1.680173 41 V 0.683664 1.604922 42 V 0.720141 1.452755 43 V 0.720141 1.452755 44 V 0.809202 2.009369 45 V 0.835791 1.826545 46 V 0.855919 1.783887 47 V 0.855919 1.783886 48 V 1.001440 3.352700 49 V 1.014235 1.620517 50 V 1.014235 1.620517 51 V 1.219029 2.126696 52 V 1.219029 2.126696 53 V 1.251612 2.684734 54 V 1.257083 1.879324 55 V 1.257083 1.879324 56 V 1.373740 2.892865 57 V 1.406641 2.088329 58 V 1.686772 2.553322 59 V 1.686772 2.553322 60 V 1.798938 2.737520 61 V 1.798938 2.737520 62 V 1.809378 2.919305 63 V 2.016249 3.935580 64 V 2.122145 3.772030 65 V 2.122145 3.772030 66 V 2.173415 3.947028 67 V 2.320117 4.331038 68 V 2.322417 3.230639 69 V 2.322417 3.230639 70 V 2.590368 3.900840 71 V 2.590368 3.900840 72 V 2.763948 4.483670 73 V 2.837886 6.157245 74 V 2.837886 6.157245 75 V 3.097542 6.519723 76 V 3.170958 5.894828 77 V 3.170958 5.894828 78 V 3.231768 4.950740 79 V 3.231768 4.950740 80 V 3.282605 5.207745 81 V 3.282605 5.207745 82 V 3.398856 5.385143 83 V 3.454665 5.211489 84 V 3.454665 5.211489 85 V 3.749697 7.058835 86 V 4.032328 8.148535 87 V 4.032328 8.148534 88 V 4.126973 6.956911 89 V 4.236165 7.106026 90 V 4.236165 7.106026 91 V 4.674591 9.114680 92 V 4.810805 7.211035 93 V 4.810805 7.211035 94 V 5.127818 7.567270 95 V 5.127818 7.567270 96 V 5.657748 8.684497 97 V 23.955971 60.415171 98 V 24.155935 60.479077 99 V 35.803367 89.023077 Total kinetic energy from orbitals= 1.322413641708D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H3N acetonitrile Storage needed: 29919 in NPA, 39564 in NBO (********** available) GSVD: LWork= 1871 too small for GESVD, short by 13440 words or 13440 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.08611 2 C 1 S Val( 2S) 1.11111 -0.29585 3 C 1 S Ryd( 4S) 0.00052 0.94392 4 C 1 S Ryd( 5S) 0.00001 23.37725 5 C 1 S Ryd( 3S) 0.00000 0.55435 6 C 1 px Val( 2p) 1.23810 -0.15062 7 C 1 px Ryd( 3p) 0.00057 0.45350 8 C 1 px Ryd( 5p) 0.00000 2.39058 9 C 1 px Ryd( 4p) 0.00000 0.84030 10 C 1 py Val( 2p) 1.23810 -0.15062 11 C 1 py Ryd( 3p) 0.00057 0.45350 12 C 1 py Ryd( 5p) 0.00000 2.39058 13 C 1 py Ryd( 4p) 0.00000 0.84030 14 C 1 pz Val( 2p) 1.08803 -0.14267 15 C 1 pz Ryd( 3p) 0.00073 0.38323 16 C 1 pz Ryd( 5p) 0.00017 2.34159 17 C 1 pz Ryd( 4p) 0.00005 0.84421 18 C 1 dxy Ryd( 4d) 0.00054 2.66536 19 C 1 dxy Ryd( 3d) 0.00003 2.15605 20 C 1 dxz Ryd( 4d) 0.00041 2.57595 21 C 1 dxz Ryd( 3d) 0.00007 2.06997 22 C 1 dyz Ryd( 4d) 0.00041 2.57595 23 C 1 dyz Ryd( 3d) 0.00007 2.06997 24 C 1 dx2y2 Ryd( 4d) 0.00054 2.66536 25 C 1 dx2y2 Ryd( 3d) 0.00003 2.15605 26 C 1 dz2 Ryd( 4d) 0.00101 2.85583 27 C 1 dz2 Ryd( 3d) 0.00001 2.57522 28 C 2 S Cor( 1S) 1.99935 -10.08679 29 C 2 S Val( 2S) 0.84994 -0.12565 30 C 2 S Ryd( 3S) 0.00757 0.59167 31 C 2 S Ryd( 4S) 0.00007 5.77227 32 C 2 S Ryd( 5S) 0.00002 17.09968 33 C 2 px Val( 2p) 0.91518 -0.10435 34 C 2 px Ryd( 4p) 0.00095 0.60677 35 C 2 px Ryd( 3p) 0.00011 0.59842 36 C 2 px Ryd( 5p) 0.00008 2.26943 37 C 2 py Val( 2p) 0.91518 -0.10435 38 C 2 py Ryd( 4p) 0.00095 0.60677 39 C 2 py Ryd( 3p) 0.00011 0.59842 40 C 2 py Ryd( 5p) 0.00008 2.26943 41 C 2 pz Val( 2p) 0.99727 0.03989 42 C 2 pz Ryd( 4p) 0.01749 1.23010 43 C 2 pz Ryd( 3p) 0.00060 0.61793 44 C 2 pz Ryd( 5p) 0.00011 2.17017 45 C 2 dxy Ryd( 4d) 0.00000 3.02772 46 C 2 dxy Ryd( 3d) 0.00007 1.11592 47 C 2 dxz Ryd( 4d) 0.00082 3.10555 48 C 2 dxz Ryd( 3d) 0.00002 2.16446 49 C 2 dyz Ryd( 4d) 0.00082 3.10555 50 C 2 dyz Ryd( 3d) 0.00002 2.16446 51 C 2 dx2y2 Ryd( 4d) 0.00000 3.02772 52 C 2 dx2y2 Ryd( 3d) 0.00007 1.11592 53 C 2 dz2 Ryd( 4d) 0.00073 3.91931 54 C 2 dz2 Ryd( 3d) 0.00003 2.50869 55 N 3 S Cor( 1S) 1.99958 -14.05214 56 N 3 S Val( 2S) 1.58341 -0.57134 57 N 3 S Ryd( 3S) 0.00472 1.84217 58 N 3 S Ryd( 4S) 0.00002 5.72226 59 N 3 S Ryd( 5S) 0.00000 30.21990 60 N 3 px Val( 2p) 1.10195 -0.15085 61 N 3 px Ryd( 3p) 0.00027 0.63250 62 N 3 px Ryd( 5p) 0.00000 2.90918 63 N 3 px Ryd( 4p) 0.00003 1.49754 64 N 3 py Val( 2p) 1.10195 -0.15085 65 N 3 py Ryd( 3p) 0.00027 0.63250 66 N 3 py Ryd( 5p) 0.00000 2.90918 67 N 3 py Ryd( 4p) 0.00003 1.49754 68 N 3 pz Val( 2p) 1.52538 -0.18506 69 N 3 pz Ryd( 3p) 0.00203 0.71632 70 N 3 pz Ryd( 5p) 0.00027 3.98843 71 N 3 pz Ryd( 4p) 0.00005 1.56206 72 N 3 dxy Ryd( 3d) 0.00000 1.25149 73 N 3 dxy Ryd( 4d) 0.00000 4.55369 74 N 3 dxz Ryd( 3d) 0.00482 1.44766 75 N 3 dxz Ryd( 4d) 0.00002 4.73933 76 N 3 dyz Ryd( 3d) 0.00482 1.44766 77 N 3 dyz Ryd( 4d) 0.00002 4.73933 78 N 3 dx2y2 Ryd( 3d) 0.00000 1.25149 79 N 3 dx2y2 Ryd( 4d) 0.00000 4.55369 80 N 3 dz2 Ryd( 3d) 0.01023 2.22311 81 N 3 dz2 Ryd( 4d) 0.00003 4.93554 82 H 4 S Val( 1S) 0.75608 -0.00139 83 H 4 S Ryd( 2S) 0.00060 0.55421 84 H 4 S Ryd( 3S) 0.00009 2.11930 85 H 4 px Ryd( 2p) 0.00035 2.58945 86 H 4 py Ryd( 2p) 0.00008 1.77347 87 H 4 pz Ryd( 2p) 0.00017 1.90983 88 H 5 S Val( 1S) 0.75608 -0.00139 89 H 5 S Ryd( 2S) 0.00060 0.55421 90 H 5 S Ryd( 3S) 0.00009 2.11930 91 H 5 px Ryd( 2p) 0.00015 1.97746 92 H 5 py Ryd( 2p) 0.00028 2.38545 93 H 5 pz Ryd( 2p) 0.00017 1.90983 94 H 6 S Val( 1S) 0.75608 -0.00139 95 H 6 S Ryd( 2S) 0.00060 0.55421 96 H 6 S Ryd( 3S) 0.00009 2.11930 97 H 6 px Ryd( 2p) 0.00015 1.97746 98 H 6 py Ryd( 2p) 0.00028 2.38545 99 H 6 pz Ryd( 2p) 0.00017 1.90983 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68032 1.99922 4.67534 0.00576 6.68032 C 2 0.29235 1.99935 3.67758 0.03072 5.70765 N 3 -0.33992 1.99958 5.31270 0.02765 7.33992 H 4 0.24263 0.00000 0.75608 0.00129 0.75737 H 5 0.24263 0.00000 0.75608 0.00129 0.75737 H 6 0.24263 0.00000 0.75608 0.00129 0.75737 ======================================================================= * Total * 0.00000 5.99814 15.93385 0.06800 22.00000 Natural Population -------------------------------------------------------- Core 5.99814 ( 99.9691% of 6) Valence 15.93385 ( 99.5866% of 16) Natural Minimal Basis 21.93200 ( 99.6909% of 22) Natural Rydberg Basis 0.06800 ( 0.3091% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.56) C 2 [core]2S( 0.85)2p( 2.83)3S( 0.01)4p( 0.02) N 3 [core]2S( 1.58)2p( 3.73)3d( 0.02) H 4 1S( 0.76) H 5 1S( 0.76) H 6 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.84626 0.15374 3 7 0 1 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99814 ( 99.969% of 6) Valence Lewis 15.84812 ( 99.051% of 16) ================== ============================ Total Lewis 21.84626 ( 99.301% of 22) ----------------------------------------------------- Valence non-Lewis 0.12387 ( 0.563% of 22) Rydberg non-Lewis 0.02987 ( 0.136% of 22) ================== ============================ Total non-Lewis 0.15374 ( 0.699% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99349) BD ( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 27.57%)p 2.62( 72.36%)d 0.00( 0.07%) 0.0001 0.5248 0.0175 -0.0007 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8504 -0.0173 -0.0036 0.0041 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0261 -0.0005 ( 49.76%) 0.7054* C 2 s( 52.84%)p 0.89( 47.13%)d 0.00( 0.02%) -0.0000 0.7257 0.0426 -0.0012 0.0016 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.6862 -0.0039 0.0223 0.0022 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0152 0.0008 2. (1.97118) BD ( 1) C 1 - H 4 ( 61.89%) 0.7867* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) 0.0002 -0.4914 0.0048 -0.0002 0.0001 0.8162 0.0082 0.0004 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.3028 -0.0069 0.0023 -0.0019 0.0000 -0.0000 -0.0079 0.0028 0.0000 0.0000 -0.0171 0.0021 0.0089 -0.0014 ( 38.11%) 0.6174* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0002 -0.0193 0.0000 -0.0078 3. (1.97118) BD ( 1) C 1 - H 5 ( 61.89%) 0.7867* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) -0.0002 0.4914 -0.0048 0.0002 -0.0001 0.4081 0.0041 0.0002 -0.0001 0.7069 0.0071 0.0004 -0.0002 -0.3028 0.0069 -0.0023 0.0019 0.0148 -0.0018 -0.0040 0.0014 -0.0069 0.0024 -0.0085 0.0011 -0.0089 0.0014 ( 38.11%) 0.6174* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0002 -0.0097 -0.0167 0.0078 4. (1.97118) BD ( 1) C 1 - H 6 ( 61.89%) 0.7867* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) -0.0002 0.4914 -0.0048 0.0002 -0.0001 0.4081 0.0041 0.0002 -0.0001 -0.7069 -0.0071 -0.0004 0.0002 -0.3028 0.0069 -0.0023 0.0019 -0.0148 0.0018 -0.0040 0.0014 0.0069 -0.0024 -0.0085 0.0011 -0.0089 0.0014 ( 38.11%) 0.6174* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0002 -0.0097 0.0167 0.0078 5. (1.99695) BD ( 1) C 2 - N 3 ( 42.48%) 0.6517* C 2 s( 47.36%)p 1.11( 52.58%)d 0.00( 0.06%) -0.0001 0.6864 -0.0492 0.0011 -0.0024 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7229 0.0560 -0.0053 0.0008 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0251 -0.0032 ( 57.52%) 0.7585* N 3 s( 47.16%)p 1.11( 52.25%)d 0.01( 0.59%) 0.0000 0.6854 -0.0430 0.0014 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7227 0.0126 -0.0029 0.0059 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0770 0.0035 6. (1.98696) BD ( 2) C 2 - N 3 ( 45.11%) 0.6716* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9994 -0.0212 0.0107 0.0025 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0256 -0.0020 0.0000 0.0000 0.0004 0.0015 0.0000 0.0000 ( 54.89%) 0.7409* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0140 -0.0006 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0654 -0.0003 0.0000 0.0000 0.0006 -0.0002 0.0000 -0.0000 7. (1.98696) BD ( 3) C 2 - N 3 ( 45.11%) 0.6716* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9994 -0.0212 0.0107 0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0004 -0.0015 -0.0000 -0.0000 0.0256 -0.0020 -0.0000 -0.0000 0.0000 0.0000 ( 54.89%) 0.7409* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9978 -0.0140 -0.0006 0.0028 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.0002 -0.0000 -0.0000 -0.0654 -0.0003 -0.0000 0.0000 0.0000 -0.0000 8. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 9. (1.99935) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 10. (1.99957) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 11. (1.97022) LP ( 1) N 3 s( 52.91%)p 0.89( 46.92%)d 0.00( 0.17%) -0.0008 0.7271 0.0222 -0.0009 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6844 0.0288 -0.0001 -0.0017 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0410 0.0028 12. (0.00087) RY*( 1) C 1 s( 0.00%)p 1.00( 54.47%)d 0.84( 45.53%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0134 0.7351 0.0447 0.0457 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.6021 -0.2510 0.0000 0.0000 -0.0256 0.1706 0.0000 0.0000 13. (0.00087) RY*( 2) C 1 s( 0.00%)p 1.00( 54.47%)d 0.84( 45.53%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0134 0.7351 0.0447 0.0456 0.0000 -0.0000 0.0000 -0.0000 0.0256 -0.1706 0.0000 -0.0000 -0.6021 -0.2510 0.0000 0.0000 -0.0000 -0.0000 14. (0.00045) RY*( 3) C 1 s( 30.94%)p 2.22( 68.78%)d 0.01( 0.28%) 0.0000 0.0011 0.5537 0.0279 -0.0445 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0265 -0.6965 0.4239 0.1494 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0440 -0.0299 15. (0.00013) RY*( 4) C 1 s( 16.41%)p 4.96( 81.40%)d 0.13( 2.19%) -0.0000 0.0014 0.3469 0.2012 0.0569 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0053 0.6626 0.6104 0.0479 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0918 0.1162 16. (0.00003) RY*( 5) C 1 s( 7.25%)p 8.69( 62.97%)d 4.11( 29.78%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 18. (0.00000) RY*( 7) C 1 s( 96.52%)p 0.03( 3.31%)d 0.00( 0.18%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 21. (0.00000) RY*(10) C 1 s( 94.89%)p 0.04( 3.84%)d 0.01( 1.28%) 22. (0.00000) RY*(11) C 1 s( 52.50%)p 0.86( 44.96%)d 0.05( 2.54%) 23. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 24. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 25. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 26. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 40.15%)d 1.49( 59.85%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 3.91%)d24.61( 96.09%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 3.67%)d26.23( 96.33%) 30. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 31. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 1.63%)d60.17( 98.37%) 32. (0.00000) RY*(21) C 1 s( 0.98%)p29.20( 28.50%)d72.25( 70.52%) 33. (0.00000) RY*(22) C 1 s( 0.50%)p12.81( 6.37%)d99.99( 93.13%) 34. (0.01881) RY*( 1) C 2 s( 19.96%)p 4.01( 79.96%)d 0.00( 0.08%) 0.0000 0.0334 0.4450 0.0008 -0.0217 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0673 -0.8907 -0.0230 -0.0333 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0058 0.0273 35. (0.00122) RY*( 2) C 2 s( 0.00%)p 1.00( 64.06%)d 0.56( 35.94%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0299 0.7522 0.0595 -0.2652 -0.0000 -0.0000 0.0000 0.0000 0.0465 0.2429 -0.0000 -0.0000 -0.5373 -0.0979 -0.0000 -0.0000 0.0000 0.0000 36. (0.00122) RY*( 3) C 2 s( 0.00%)p 1.00( 64.06%)d 0.56( 35.94%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0299 0.7522 0.0595 -0.2652 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.5373 -0.0979 -0.0000 0.0000 -0.0465 -0.2429 0.0000 0.0000 37. (0.00047) RY*( 4) C 2 s( 62.27%)p 0.54( 33.60%)d 0.07( 4.13%) -0.0000 -0.0076 0.7061 0.3517 0.0196 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0361 0.3598 0.2646 -0.3677 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.2014 -0.0278 38. (0.00004) RY*( 5) C 2 s( 9.78%)p 6.51( 63.68%)d 2.72( 26.54%) 39. (0.00001) RY*( 6) C 2 s( 20.23%)p 1.00( 20.29%)d 2.94( 59.47%) 40. (0.00000) RY*( 7) C 2 s( 86.30%)p 0.11( 9.76%)d 0.05( 3.93%) 41. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 42. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 43. (0.00001) RY*(10) C 2 s( 95.35%)p 0.04( 3.64%)d 0.01( 1.01%) 44. (0.00000) RY*(11) C 2 s( 1.43%)p55.25( 79.11%)d13.59( 19.46%) 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 46. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 47. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 33.81%)d 1.96( 66.19%) 49. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 50. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 28.64%)d 2.49( 71.36%) 51. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 52. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 53. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 4.16%)d23.01( 95.84%) 54. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 55. (0.00000) RY*(22) C 2 s( 4.47%)p 2.29( 10.25%)d19.07( 85.28%) 56. (0.00224) RY*( 1) N 3 s( 84.49%)p 0.14( 12.23%)d 0.04( 3.27%) 0.0000 0.0173 0.9173 0.0557 -0.0095 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0584 -0.0044 0.3442 0.0204 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1782 -0.0315 57. (0.00030) RY*( 2) N 3 s( 1.53%)p50.09( 76.83%)d14.11( 21.64%) -0.0000 -0.0358 0.0687 0.0922 0.0291 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0275 0.8685 0.0563 0.1002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4651 0.0106 58. (0.00014) RY*( 3) N 3 s( 0.00%)p 1.00( 72.43%)d 0.38( 27.57%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0111 0.7736 0.0211 0.3541 0.0000 0.0000 0.0000 -0.0000 -0.1313 0.0454 0.0000 -0.0000 -0.3209 0.3916 0.0000 -0.0000 -0.0000 0.0000 59. (0.00014) RY*( 4) N 3 s( 0.00%)p 1.00( 72.43%)d 0.38( 27.57%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0111 0.7736 0.0211 0.3541 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3209 0.3916 0.0000 0.0000 0.1313 -0.0454 0.0000 0.0000 60. (0.00004) RY*( 5) N 3 s( 8.26%)p 4.39( 36.29%)d 6.71( 55.45%) 61. (0.00000) RY*( 6) N 3 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 62. (0.00000) RY*( 7) N 3 s( 99.09%)p 0.00( 0.17%)d 0.01( 0.74%) 63. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 64. (0.00000) RY*( 9) N 3 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) 65. (0.00000) RY*(10) N 3 s( 91.15%)p 0.01( 0.71%)d 0.09( 8.13%) 66. (0.00000) RY*(11) N 3 s( 14.94%)p 5.12( 76.42%)d 0.58( 8.64%) 67. (0.00000) RY*(12) N 3 s( 0.22%)p99.99( 96.12%)d16.52( 3.65%) 68. (0.00000) RY*(13) N 3 s( 0.00%)p 1.00( 1.28%)d77.33( 98.72%) 69. (0.00000) RY*(14) N 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 70. (0.00000) RY*(15) N 3 s( 0.00%)p 1.00( 15.11%)d 5.62( 84.89%) 71. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 15.31%)d 5.53( 84.69%) 72. (0.00000) RY*(17) N 3 s( 0.00%)p 1.00( 15.11%)d 5.62( 84.89%) 73. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 15.31%)d 5.53( 84.69%) 74. (0.00000) RY*(19) N 3 s( 0.00%)p 1.00( 1.28%)d77.31( 98.72%) 75. (0.00000) RY*(20) N 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 76. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 77. (0.00000) RY*(22) N 3 s( 0.24%)p 8.68( 2.06%)d99.99( 97.71%) 78. (0.00065) RY*( 1) H 4 s( 91.45%)p 0.09( 8.55%) -0.0024 0.9562 0.0124 -0.0560 0.0000 0.2869 79. (0.00013) RY*( 2) H 4 s( 32.86%)p 2.04( 67.14%) 0.0034 -0.2391 0.5210 -0.4463 0.0000 0.6871 80. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 81. (0.00008) RY*( 4) H 4 s( 71.82%)p 0.39( 28.18%) 82. (0.00002) RY*( 5) H 4 s( 3.91%)p24.56( 96.09%) 83. (0.00065) RY*( 1) H 5 s( 91.45%)p 0.09( 8.55%) -0.0024 0.9562 0.0124 0.0280 0.0485 0.2869 84. (0.00013) RY*( 2) H 5 s( 32.86%)p 2.04( 67.14%) 0.0034 -0.2391 0.5210 0.2232 0.3865 0.6871 85. (0.00008) RY*( 3) H 5 s( 4.92%)p19.31( 95.08%) 86. (0.00008) RY*( 4) H 5 s( 66.89%)p 0.49( 33.11%) 87. (0.00002) RY*( 5) H 5 s( 3.91%)p24.56( 96.09%) 88. (0.00065) RY*( 1) H 6 s( 91.45%)p 0.09( 8.55%) -0.0024 0.9562 0.0124 0.0280 -0.0485 0.2869 89. (0.00013) RY*( 2) H 6 s( 32.86%)p 2.04( 67.14%) 0.0034 -0.2391 0.5210 0.2232 -0.3865 0.6871 90. (0.00008) RY*( 3) H 6 s( 4.92%)p19.31( 95.08%) 91. (0.00008) RY*( 4) H 6 s( 66.89%)p 0.49( 33.11%) 92. (0.00002) RY*( 5) H 6 s( 3.91%)p24.56( 96.09%) 93. (0.01608) BD*( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 27.57%)p 2.62( 72.36%)d 0.00( 0.07%) -0.0001 -0.5248 -0.0175 0.0007 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.8504 0.0173 0.0036 -0.0041 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0005 ( 50.24%) -0.7088* C 2 s( 52.84%)p 0.89( 47.13%)d 0.00( 0.02%) 0.0000 -0.7257 -0.0426 0.0012 -0.0016 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6862 0.0039 -0.0223 -0.0022 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0152 -0.0008 94. (0.00830) BD*( 1) C 1 - H 4 ( 38.11%) 0.6174* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) -0.0002 0.4914 -0.0048 0.0002 -0.0001 -0.8162 -0.0082 -0.0004 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.3028 0.0069 -0.0023 0.0019 -0.0000 0.0000 0.0079 -0.0028 -0.0000 -0.0000 0.0171 -0.0021 -0.0089 0.0014 ( 61.89%) -0.7867* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0002 0.0193 -0.0000 0.0078 95. (0.00830) BD*( 1) C 1 - H 5 ( 38.11%) 0.6174* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) 0.0002 -0.4914 0.0048 -0.0002 0.0001 -0.4081 -0.0041 -0.0002 0.0001 -0.7069 -0.0071 -0.0004 0.0002 0.3028 -0.0069 0.0023 -0.0019 -0.0148 0.0018 0.0040 -0.0014 0.0069 -0.0024 0.0085 -0.0011 0.0089 -0.0014 ( 61.89%) -0.7867* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0002 0.0097 0.0167 -0.0078 96. (0.00830) BD*( 1) C 1 - H 6 ( 38.11%) 0.6174* C 1 s( 24.15%)p 3.14( 75.80%)d 0.00( 0.04%) 0.0002 -0.4914 0.0048 -0.0002 0.0001 -0.4081 -0.0041 -0.0002 0.0001 0.7069 0.0071 0.0004 -0.0002 0.3028 -0.0069 0.0023 -0.0019 0.0148 -0.0018 0.0040 -0.0014 -0.0069 0.0024 0.0085 -0.0011 0.0089 -0.0014 ( 61.89%) -0.7867* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0002 0.0097 -0.0167 -0.0078 97. (0.01087) BD*( 1) C 2 - N 3 ( 57.52%) 0.7585* C 2 s( 47.36%)p 1.11( 52.58%)d 0.00( 0.06%) -0.0001 0.6864 -0.0492 0.0011 -0.0024 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7229 0.0560 -0.0053 0.0008 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0251 -0.0032 ( 42.48%) -0.6517* N 3 s( 47.16%)p 1.11( 52.25%)d 0.01( 0.59%) 0.0000 0.6854 -0.0430 0.0014 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7227 0.0126 -0.0029 0.0059 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0770 0.0035 98. (0.03601) BD*( 2) C 2 - N 3 ( 54.89%) 0.7409* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9994 -0.0212 0.0107 0.0025 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0256 -0.0020 0.0000 0.0000 0.0004 0.0015 0.0000 0.0000 ( 45.11%) -0.6716* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0140 -0.0006 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0654 -0.0003 0.0000 0.0000 0.0006 -0.0002 0.0000 -0.0000 99. (0.03601) BD*( 3) C 2 - N 3 ( 54.89%) 0.7409* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9994 -0.0212 0.0107 0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0004 -0.0015 -0.0000 -0.0000 0.0256 -0.0020 -0.0000 -0.0000 0.0000 0.0000 ( 45.11%) -0.6716* N 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9978 -0.0140 -0.0006 0.0028 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.0002 -0.0000 -0.0000 -0.0654 -0.0003 -0.0000 0.0000 0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 2 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 3) C 2 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 11. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 37. RY*( 4) C 2 0.76 2.44 0.038 1. BD ( 1) C 1 - C 2 / 40. RY*( 7) C 2 0.79 15.05 0.098 1. BD ( 1) C 1 - C 2 / 43. RY*( 10) C 2 0.91 5.81 0.065 1. BD ( 1) C 1 - C 2 / 56. RY*( 1) N 3 3.59 2.74 0.089 1. BD ( 1) C 1 - C 2 / 97. BD*( 1) C 2 - N 3 5.77 1.69 0.088 2. BD ( 1) C 1 - H 4 / 34. RY*( 1) C 2 0.51 1.56 0.025 2. BD ( 1) C 1 - H 4 / 36. RY*( 3) C 2 0.75 1.73 0.033 2. BD ( 1) C 1 - H 4 / 97. BD*( 1) C 2 - N 3 3.57 1.51 0.066 2. BD ( 1) C 1 - H 4 / 98. BD*( 2) C 2 - N 3 6.94 0.65 0.060 3. BD ( 1) C 1 - H 5 / 34. RY*( 1) C 2 0.51 1.56 0.025 3. BD ( 1) C 1 - H 5 / 35. RY*( 2) C 2 0.57 1.73 0.028 3. BD ( 1) C 1 - H 5 / 97. BD*( 1) C 2 - N 3 3.57 1.51 0.066 3. BD ( 1) C 1 - H 5 / 98. BD*( 2) C 2 - N 3 1.74 0.65 0.030 3. BD ( 1) C 1 - H 5 / 99. BD*( 3) C 2 - N 3 5.21 0.65 0.052 4. BD ( 1) C 1 - H 6 / 34. RY*( 1) C 2 0.51 1.56 0.025 4. BD ( 1) C 1 - H 6 / 35. RY*( 2) C 2 0.57 1.73 0.028 4. BD ( 1) C 1 - H 6 / 97. BD*( 1) C 2 - N 3 3.57 1.51 0.066 4. BD ( 1) C 1 - H 6 / 98. BD*( 2) C 2 - N 3 1.74 0.65 0.030 4. BD ( 1) C 1 - H 6 / 99. BD*( 3) C 2 - N 3 5.21 0.65 0.052 5. BD ( 1) C 2 - N 3 / 14. RY*( 3) C 1 0.55 2.44 0.033 5. BD ( 1) C 2 - N 3 / 34. RY*( 1) C 2 1.15 2.08 0.044 5. BD ( 1) C 2 - N 3 / 93. BD*( 1) C 1 - C 2 4.79 1.50 0.076 6. BD ( 2) C 2 - N 3 / 12. RY*( 1) C 1 0.66 1.30 0.026 6. BD ( 2) C 2 - N 3 / 94. BD*( 1) C 1 - H 4 2.83 0.71 0.040 6. BD ( 2) C 2 - N 3 / 95. BD*( 1) C 1 - H 5 0.71 0.71 0.020 6. BD ( 2) C 2 - N 3 / 96. BD*( 1) C 1 - H 6 0.71 0.71 0.020 7. BD ( 3) C 2 - N 3 / 13. RY*( 2) C 1 0.66 1.30 0.026 7. BD ( 3) C 2 - N 3 / 95. BD*( 1) C 1 - H 5 2.12 0.71 0.035 7. BD ( 3) C 2 - N 3 / 96. BD*( 1) C 1 - H 6 2.12 0.71 0.035 8. CR ( 1) C 1 / 34. RY*( 1) C 2 1.19 11.10 0.103 8. CR ( 1) C 1 / 37. RY*( 4) C 2 0.57 11.79 0.073 8. CR ( 1) C 1 / 97. BD*( 1) C 2 - N 3 3.12 11.04 0.166 9. CR ( 1) C 2 / 14. RY*( 3) C 1 1.37 11.46 0.112 9. CR ( 1) C 2 / 57. RY*( 2) N 3 1.80 10.91 0.125 9. CR ( 1) C 2 / 97. BD*( 1) C 2 - N 3 0.95 11.04 0.092 10. CR ( 1) N 3 / 34. RY*( 1) C 2 7.45 15.06 0.301 10. CR ( 1) N 3 / 93. BD*( 1) C 1 - C 2 4.31 14.48 0.224 11. LP ( 1) N 3 / 34. RY*( 1) C 2 20.09 1.53 0.157 11. LP ( 1) N 3 / 40. RY*( 7) C 2 0.50 14.83 0.078 11. LP ( 1) N 3 / 44. RY*( 11) C 2 1.41 2.80 0.056 11. LP ( 1) N 3 / 56. RY*( 1) N 3 0.88 2.52 0.042 11. LP ( 1) N 3 / 93. BD*( 1) C 1 - C 2 10.39 0.94 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3N) 1. BD ( 1) C 1 - C 2 1.99349 -0.73582 97(g),56(v),43(g),40(g) 37(g) 2. BD ( 1) C 1 - H 4 1.97118 -0.55031 98(v),97(v),36(v),34(v) 3. BD ( 1) C 1 - H 5 1.97118 -0.55031 99(v),97(v),98(v),35(v) 34(v) 4. BD ( 1) C 1 - H 6 1.97118 -0.55031 99(v),97(v),98(v),35(v) 34(v) 5. BD ( 1) C 2 - N 3 1.99695 -1.06785 93(g),34(g),14(v) 6. BD ( 2) C 2 - N 3 1.98696 -0.35175 94(v),95(v),96(v),12(v) 7. BD ( 3) C 2 - N 3 1.98696 -0.35175 95(v),96(v),13(v) 8. CR ( 1) C 1 1.99922 -10.08652 97(v),34(v),37(v) 9. CR ( 1) C 2 1.99935 -10.08688 57(v),14(v),97(g) 10. CR ( 1) N 3 1.99957 -14.05409 34(v),93(v) 11. LP ( 1) N 3 1.97022 -0.51589 34(v),93(v),44(v),56(g) 40(v) 12. RY*( 1) C 1 0.00087 0.95221 13. RY*( 2) C 1 0.00087 0.95221 14. RY*( 3) C 1 0.00045 1.37203 15. RY*( 4) C 1 0.00013 1.95160 16. RY*( 5) C 1 0.00003 1.22091 17. RY*( 6) C 1 0.00000 0.83036 18. RY*( 7) C 1 0.00000 22.39141 19. RY*( 8) C 1 0.00000 2.40241 20. RY*( 9) C 1 0.00000 0.82997 21. RY*( 10) C 1 0.00000 0.47707 22. RY*( 11) C 1 0.00000 1.69940 23. RY*( 12) C 1 0.00000 2.40353 24. RY*( 13) C 1 0.00000 2.65357 25. RY*( 14) C 1 0.00000 2.07146 26. RY*( 15) C 1 0.00000 1.81920 27. RY*( 16) C 1 0.00000 2.37847 28. RY*( 17) C 1 0.00000 1.87599 29. RY*( 18) C 1 0.00000 2.36478 30. RY*( 19) C 1 0.00000 2.66108 31. RY*( 20) C 1 0.00000 2.10554 32. RY*( 21) C 1 0.00000 2.10222 33. RY*( 22) C 1 0.00000 2.65147 34. RY*( 1) C 2 0.01881 1.01043 35. RY*( 2) C 2 0.00122 1.18459 36. RY*( 3) C 2 0.00122 1.18459 37. RY*( 4) C 2 0.00047 1.70360 38. RY*( 5) C 2 0.00004 1.43433 39. RY*( 6) C 2 0.00001 5.56665 40. RY*( 7) C 2 0.00000 14.31723 41. RY*( 8) C 2 0.00000 0.56130 42. RY*( 9) C 2 0.00000 2.46733 43. RY*( 10) C 2 0.00001 5.07130 44. RY*( 11) C 2 0.00000 2.28258 45. RY*( 12) C 2 0.00000 0.56130 46. RY*( 13) C 2 0.00000 3.03870 47. RY*( 14) C 2 0.00000 1.06670 48. RY*( 15) C 2 0.00000 2.25973 49. RY*( 16) C 2 0.00000 2.24529 50. RY*( 17) C 2 0.00000 2.33019 51. RY*( 18) C 2 0.00000 2.23955 52. RY*( 19) C 2 0.00000 3.02307 53. RY*( 20) C 2 0.00000 1.14849 54. RY*( 21) C 2 0.00000 2.46588 55. RY*( 22) C 2 0.00000 2.49602 56. RY*( 1) N 3 0.00224 1.99944 57. RY*( 2) N 3 0.00030 0.82184 58. RY*( 3) N 3 0.00014 1.05687 59. RY*( 4) N 3 0.00014 1.05687 60. RY*( 5) N 3 0.00004 2.30869 61. RY*( 6) N 3 0.00000 1.64300 62. RY*( 7) N 3 0.00000 30.53357 63. RY*( 8) N 3 0.00000 2.93708 64. RY*( 9) N 3 0.00000 1.64300 65. RY*( 10) N 3 0.00000 5.73933 66. RY*( 11) N 3 0.00000 3.03309 67. RY*( 12) N 3 0.00000 1.64391 68. RY*( 13) N 3 0.00000 1.24882 69. RY*( 14) N 3 0.00000 4.55742 70. RY*( 15) N 3 0.00000 1.26144 71. RY*( 16) N 3 0.00000 4.32675 72. RY*( 17) N 3 0.00000 1.26144 73. RY*( 18) N 3 0.00000 4.32676 74. RY*( 19) N 3 0.00000 1.24883 75. RY*( 20) N 3 0.00000 4.55742 76. RY*( 21) N 3 0.00000 2.93708 77. RY*( 22) N 3 0.00000 5.10445 78. RY*( 1) H 4 0.00065 0.67842 79. RY*( 2) H 4 0.00013 1.72785 80. RY*( 3) H 4 0.00008 1.77347 81. RY*( 4) H 4 0.00008 2.07479 82. RY*( 5) H 4 0.00002 2.69003 83. RY*( 1) H 5 0.00065 0.67842 84. RY*( 2) H 5 0.00013 1.72785 85. RY*( 3) H 5 0.00008 1.79412 86. RY*( 4) H 5 0.00008 2.05413 87. RY*( 5) H 5 0.00002 2.69003 88. RY*( 1) H 6 0.00065 0.67842 89. RY*( 2) H 6 0.00013 1.72785 90. RY*( 3) H 6 0.00008 1.79412 91. RY*( 4) H 6 0.00008 2.05413 92. RY*( 5) H 6 0.00002 2.69003 93. BD*( 1) C 1 - C 2 0.01608 0.42729 94. BD*( 1) C 1 - H 4 0.00830 0.35745 95. BD*( 1) C 1 - H 5 0.00830 0.35745 96. BD*( 1) C 1 - H 6 0.00830 0.35745 97. BD*( 1) C 2 - N 3 0.01087 0.95763 98. BD*( 2) C 2 - N 3 0.03601 0.09647 99. BD*( 3) C 2 - N 3 0.03601 0.09647 ------------------------------- Total Lewis 21.84626 ( 99.3012%) Valence non-Lewis 0.12387 ( 0.5631%) Rydberg non-Lewis 0.02987 ( 0.1358%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\06-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H3N acet onitrile\\0,1\C,0,0.,0.,0.\C,0,0.,0.,1.45728\N,0,0.,0.,2.60715\H,0,0., 1.024231,-0.375531\H,0,0.88701,-0.512115,-0.375531\H,0,-0.88701,-0.512 115,-0.375531\\Version=ES64L-G16RevC.01\State=1-A\HF=-132.7990897\RMSD =7.517e-09\Dipole=0.,0.0000002,-1.5967351\Quadrupole=0.8021215,0.80212 13,-1.6042427,0.,0.,0.0000002\PG=C03 [C3(C1C1N1),X(H3)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 1 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:28:50 2026.