Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385252/Gau-431413.inp" -scrdir="/scratch/webmo-1704971/385252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 431414. 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 23-May-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; -------------------- C2H7N dimethyl amine -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.45712 B2 1.45712 B3 1.09143 B4 1.0933 B5 1.10304 B6 1.01369 B7 1.09143 B8 1.10304 B9 1.0933 A1 113.13992 A2 109.73731 A3 109.37575 A4 113.86616 A5 109.69648 A6 109.73731 A7 113.86616 A8 109.37575 D1 176.58074 D2 -65.52678 D3 54.86323 D4 122.83966 D5 -176.58074 D6 -54.86323 D7 65.52678 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.457121 3 6 0 1.339893 0.000000 2.029738 4 1 0 1.275833 0.061271 3.117567 5 1 0 1.841334 -0.938716 1.779384 6 1 0 1.978423 0.824914 1.671277 7 1 0 -0.517550 0.801861 1.798772 8 1 0 -1.025485 0.061271 -0.368587 9 1 0 0.580550 0.824914 -0.446292 10 1 0 0.427268 -0.938716 -0.362716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457121 0.000000 3 C 2.432108 1.457121 0.000000 4 H 3.369084 2.094895 1.091435 0.000000 5 H 2.727253 2.091782 1.093302 1.763661 0.000000 6 H 2.718052 2.154183 1.103040 1.780039 1.772250 7 H 2.036276 1.013689 2.036276 2.346043 2.931607 8 H 1.091435 2.094895 3.369084 4.177240 3.719194 9 H 1.103040 2.154183 2.718052 3.710480 3.107024 10 H 1.093302 2.091782 2.727253 3.719194 2.566744 6 7 8 9 10 6 H 0.000000 7 H 2.499334 0.000000 8 H 3.710480 2.346043 0.000000 9 H 2.537350 2.499334 1.780039 0.000000 10 H 3.107024 2.931607 1.763661 1.772250 0.000000 Stoichiometry C2H7N Framework group CS[SG(HN),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026800 -0.222083 1.216054 2 7 0 0.026800 0.580672 0.000000 3 6 0 0.026800 -0.222083 -1.216054 4 1 0 -0.034471 0.430684 -2.088620 5 1 0 0.965516 -0.778490 -1.283372 6 1 0 -0.798114 -0.952457 -1.268675 7 1 0 -0.775061 1.200820 0.000000 8 1 0 -0.034471 0.430684 2.088620 9 1 0 -0.798114 -0.952457 1.268675 10 1 0 0.965516 -0.778490 1.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7769379 9.2682717 8.1908977 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 0.6293480000D+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 **** 3 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 **** 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 73 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 84.0408620319 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 123 RedAO= T EigKep= 6.48D-04 NBF= 69 54 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 69 54 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=44390339. 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) = -135.212446476 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29833 -10.18461 -10.18460 -0.90099 -0.70285 Alpha occ. eigenvalues -- -0.63027 -0.49202 -0.44473 -0.43922 -0.39003 Alpha occ. eigenvalues -- -0.36901 -0.36660 -0.22779 Alpha virt. eigenvalues -- 0.00271 0.02602 0.02861 0.04228 0.05869 Alpha virt. eigenvalues -- 0.06844 0.07929 0.11130 0.11550 0.13216 Alpha virt. eigenvalues -- 0.15612 0.16665 0.17455 0.20645 0.20654 Alpha virt. eigenvalues -- 0.22095 0.22915 0.23441 0.24302 0.26999 Alpha virt. eigenvalues -- 0.28300 0.39089 0.40585 0.43932 0.47145 Alpha virt. eigenvalues -- 0.48217 0.51190 0.54472 0.56789 0.57755 Alpha virt. eigenvalues -- 0.61350 0.61424 0.64692 0.66981 0.68405 Alpha virt. eigenvalues -- 0.71281 0.72418 0.75795 0.78919 0.82223 Alpha virt. eigenvalues -- 0.88931 0.95716 0.99412 1.01490 1.07863 Alpha virt. eigenvalues -- 1.09110 1.16309 1.19949 1.24248 1.27535 Alpha virt. eigenvalues -- 1.33955 1.37951 1.44779 1.46890 1.48547 Alpha virt. eigenvalues -- 1.66800 1.74260 1.76336 1.78447 1.81933 Alpha virt. eigenvalues -- 1.84691 1.91430 1.93024 1.98149 2.00993 Alpha virt. eigenvalues -- 2.13717 2.16805 2.19034 2.27474 2.30419 Alpha virt. eigenvalues -- 2.31668 2.33955 2.36202 2.43278 2.43478 Alpha virt. eigenvalues -- 2.62831 2.65081 2.65945 2.69066 2.69432 Alpha virt. eigenvalues -- 2.72861 2.86198 2.89903 3.14769 3.22616 Alpha virt. eigenvalues -- 3.22736 3.26286 3.34689 3.35228 3.38570 Alpha virt. eigenvalues -- 3.45069 3.48211 3.56762 3.60845 3.62004 Alpha virt. eigenvalues -- 4.12895 4.17732 4.22287 4.24147 4.24906 Alpha virt. eigenvalues -- 4.89283 4.98191 5.08774 5.15795 5.19805 Alpha virt. eigenvalues -- 5.32061 5.36819 23.95202 24.03808 35.55591 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29833 -10.18461 -10.18460 -0.90099 -0.70285 1 1 C 1S 0.00002 0.39811 0.39811 -0.04683 -0.07808 2 2S -0.00007 0.32742 0.32750 -0.07204 -0.12119 3 2PX 0.00003 -0.00004 0.00000 -0.00192 0.00074 4 2PY 0.00012 0.00026 0.00016 0.02043 0.00852 5 2PZ -0.00011 -0.00021 -0.00031 -0.03514 0.00615 6 3S 0.00041 0.01448 0.01363 0.18508 0.32290 7 3PX -0.00017 0.00027 0.00001 -0.00275 0.00189 8 3PY 0.00010 -0.00049 -0.00009 0.03097 0.01629 9 3PZ -0.00039 -0.00031 0.00079 -0.05410 0.00291 10 4S 0.00631 -0.00557 -0.00494 0.06745 0.17899 11 4PX -0.00046 0.00008 0.00033 -0.00227 -0.00335 12 4PY 0.00139 -0.00007 -0.00038 0.00658 0.00230 13 4PZ -0.00186 0.00142 0.00089 -0.01130 0.01294 14 5S -0.00061 -0.01386 -0.00374 0.01352 0.06667 15 5PX -0.00028 -0.00018 0.00009 0.00098 -0.00102 16 5PY -0.00029 -0.00074 -0.00021 0.00161 0.00557 17 5PZ 0.00074 0.00369 0.00051 -0.00439 -0.01685 18 6D 0 -0.00003 0.00014 -0.00005 0.00494 -0.00002 19 6D+1 -0.00002 -0.00000 0.00001 0.00043 -0.00022 20 6D-1 0.00004 -0.00001 0.00006 -0.00619 -0.00120 21 6D+2 -0.00003 -0.00001 -0.00000 -0.00186 -0.00121 22 6D-2 0.00003 -0.00001 -0.00003 -0.00040 -0.00015 23 7D 0 0.00014 -0.00117 -0.00012 0.00715 -0.00157 24 7D+1 0.00028 -0.00001 -0.00017 0.00138 -0.00000 25 7D-1 0.00006 -0.00008 0.00078 -0.00788 -0.00393 26 7D+2 0.00005 0.00051 -0.00022 -0.00217 -0.00277 27 7D-2 0.00017 -0.00005 0.00022 -0.00317 -0.00249 28 2 N 1S 0.55740 0.00000 -0.00004 -0.09888 0.00000 29 2S 0.46576 0.00000 -0.00014 -0.15551 0.00000 30 2PX -0.00090 0.00000 0.00007 -0.02613 0.00000 31 2PY -0.00096 0.00000 -0.00030 -0.02557 0.00000 32 2PZ 0.00000 0.00036 0.00000 0.00000 0.08675 33 3S 0.01608 0.00000 0.00140 0.42490 0.00000 34 3PX -0.00100 0.00000 -0.00027 -0.03725 0.00000 35 3PY 0.00091 0.00000 0.00051 -0.04797 0.00000 36 3PZ 0.00000 -0.00013 0.00000 0.00000 0.13122 37 4S -0.01357 0.00000 -0.00060 0.28386 0.00000 38 4PX -0.00064 0.00000 -0.00148 -0.00804 0.00000 39 4PY 0.00426 0.00000 0.00150 -0.02995 0.00000 40 4PZ 0.00000 -0.00341 0.00000 0.00000 0.07671 41 5S 0.00006 0.00000 0.00901 -0.02134 0.00000 42 5PX 0.00168 0.00000 -0.00059 -0.00957 0.00000 43 5PY -0.00061 0.00000 -0.00179 0.01247 0.00000 44 5PZ 0.00000 0.00631 0.00000 0.00000 -0.02564 45 6D 0 0.00014 0.00000 0.00021 0.00265 0.00000 46 6D+1 0.00000 -0.00000 0.00000 0.00000 -0.00104 47 6D-1 0.00000 -0.00040 0.00000 0.00000 -0.00646 48 6D+2 -0.00011 0.00000 -0.00013 -0.00146 0.00000 49 6D-2 -0.00018 0.00000 0.00005 -0.00268 0.00000 50 7D 0 -0.00134 0.00000 -0.00154 0.00870 0.00000 51 7D+1 0.00000 0.00001 0.00000 0.00000 -0.00458 52 7D-1 0.00000 0.00233 0.00000 0.00000 -0.01343 53 7D+2 0.00075 0.00000 0.00088 -0.00534 0.00000 54 7D-2 -0.00115 0.00000 -0.00057 0.00109 0.00000 55 3 C 1S 0.00002 -0.39811 0.39811 -0.04683 0.07808 56 2S -0.00007 -0.32742 0.32750 -0.07204 0.12119 57 2PX 0.00003 0.00004 0.00000 -0.00192 -0.00074 58 2PY 0.00012 -0.00026 0.00016 0.02043 -0.00852 59 2PZ 0.00011 -0.00021 0.00031 0.03514 0.00615 60 3S 0.00041 -0.01448 0.01363 0.18508 -0.32290 61 3PX -0.00017 -0.00027 0.00001 -0.00275 -0.00189 62 3PY 0.00010 0.00049 -0.00009 0.03097 -0.01629 63 3PZ 0.00039 -0.00031 -0.00079 0.05410 0.00291 64 4S 0.00631 0.00557 -0.00494 0.06745 -0.17899 65 4PX -0.00046 -0.00008 0.00033 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-0.00000 -0.00000 -0.00000 117 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 118 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 119 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00001 120 3S -0.00000 0.00000 0.00002 -0.00006 -0.00040 121 4PX -0.00000 0.00000 -0.00000 0.00000 0.00000 122 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 97 98 99 100 96 3S 0.06693 97 4PX 0.00000 0.00086 98 4PY 0.00000 0.00000 0.00078 99 4PZ 0.00000 0.00000 -0.00000 0.00023 100 7 H 1S -0.00054 0.00000 -0.00000 -0.00000 0.08421 101 2S -0.00360 0.00000 -0.00001 -0.00001 0.08268 102 3S 0.00163 0.00000 -0.00006 -0.00002 0.00997 103 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY -0.00036 -0.00000 -0.00000 0.00000 0.00000 105 4PZ -0.00002 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00000 107 2S -0.00012 0.00000 0.00000 0.00000 -0.00005 108 3S -0.00017 0.00000 0.00000 0.00001 -0.00043 109 4PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 110 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 111 4PZ -0.00001 -0.00000 0.00000 -0.00000 -0.00000 112 9 H 1S 0.00056 -0.00000 -0.00000 0.00000 -0.00000 113 2S 0.00306 -0.00000 -0.00000 0.00000 -0.00001 114 3S 0.01270 0.00000 0.00000 0.00001 -0.00054 115 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 116 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 4PZ 0.00001 -0.00000 0.00000 -0.00000 -0.00000 118 10 H 1S -0.00011 -0.00000 0.00000 -0.00000 0.00000 119 2S -0.00064 0.00000 0.00000 -0.00000 0.00001 120 3S -0.00239 -0.00000 -0.00000 -0.00001 0.00038 121 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 122 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 123 4PZ -0.00001 -0.00000 -0.00000 -0.00000 0.00000 101 102 103 104 105 101 2S 0.16676 102 3S 0.02982 0.02352 103 4PX 0.00000 0.00000 0.00178 104 4PY 0.00000 0.00000 -0.00000 0.00175 105 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00039 106 8 H 1S -0.00004 -0.00040 -0.00000 0.00000 -0.00000 107 2S -0.00062 -0.00213 -0.00001 0.00000 -0.00001 108 3S -0.00181 -0.00236 -0.00003 -0.00000 -0.00005 109 4PX -0.00000 -0.00002 0.00000 -0.00000 0.00000 110 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 111 4PZ -0.00005 -0.00013 -0.00000 0.00000 0.00000 112 9 H 1S -0.00002 0.00007 -0.00000 -0.00000 -0.00000 113 2S -0.00032 0.00034 -0.00000 -0.00004 -0.00000 114 3S -0.00360 0.00163 -0.00000 -0.00036 -0.00002 115 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 116 4PY -0.00001 -0.00006 0.00000 -0.00000 0.00000 117 4PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 118 10 H 1S 0.00001 0.00035 -0.00000 0.00000 -0.00000 119 2S 0.00023 0.00188 -0.00000 0.00000 -0.00000 120 3S 0.00222 0.00262 0.00001 0.00006 -0.00001 121 4PX 0.00000 0.00004 -0.00000 -0.00000 -0.00000 122 4PY 0.00000 0.00002 -0.00000 0.00000 0.00000 123 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.08381 107 2S 0.08373 0.16906 108 3S 0.01561 0.04847 0.02587 109 4PX 0.00000 0.00000 0.00000 0.00032 110 4PY 0.00000 0.00000 0.00000 -0.00000 0.00059 111 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00001 -0.00072 -0.00212 0.00003 0.00002 113 2S -0.00066 -0.00512 -0.00816 0.00027 0.00019 114 3S -0.00255 -0.00989 -0.00760 0.00016 -0.00004 115 4PX -0.00001 -0.00012 -0.00012 0.00000 0.00001 116 4PY 0.00003 0.00021 -0.00001 0.00002 0.00002 117 4PZ 0.00003 0.00026 0.00012 -0.00000 0.00001 118 10 H 1S -0.00001 -0.00064 -0.00171 0.00004 0.00002 119 2S -0.00062 -0.00472 -0.00663 0.00041 0.00012 120 3S -0.00143 -0.00559 -0.00411 0.00019 -0.00003 121 4PX -0.00001 -0.00015 -0.00016 0.00001 0.00001 122 4PY 0.00003 0.00025 0.00006 0.00002 0.00001 123 4PZ 0.00003 0.00029 0.00013 -0.00000 0.00001 111 112 113 114 115 111 4PZ 0.00109 112 9 H 1S -0.00001 0.08320 113 2S -0.00010 0.08307 0.16716 114 3S -0.00015 0.02032 0.06427 0.06693 115 4PX -0.00000 0.00000 0.00000 0.00000 0.00086 116 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 10 H 1S -0.00001 -0.00001 -0.00070 -0.00318 0.00005 119 2S -0.00013 -0.00077 -0.00546 -0.01280 0.00043 120 3S -0.00010 -0.00270 -0.01048 -0.01437 -0.00001 121 4PX -0.00000 0.00004 0.00031 -0.00010 0.00007 122 4PY 0.00001 0.00001 0.00006 0.00005 0.00000 123 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 116 117 118 119 120 116 4PY 0.00078 117 4PZ -0.00000 0.00023 118 10 H 1S -0.00000 0.00000 0.08370 119 2S -0.00005 0.00000 0.08413 0.17066 120 3S -0.00004 0.00000 0.01561 0.04900 0.02852 121 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 122 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 123 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 121 4PX 0.00116 122 4PY -0.00000 0.00060 123 4PZ -0.00000 -0.00000 0.00023 Gross orbital populations: 1 1 1 C 1S 1.10323 2 2S 0.88544 3 2PX 0.22708 4 2PY 0.21742 5 2PZ 0.20557 6 3S 0.74949 7 3PX 0.49842 8 3PY 0.48430 9 3PZ 0.46553 10 4S 0.43375 11 4PX 0.31171 12 4PY 0.27377 13 4PZ 0.21554 14 5S 0.05686 15 5PX 0.01637 16 5PY 0.01614 17 5PZ 0.00708 18 6D 0 0.00428 19 6D+1 0.00127 20 6D-1 0.00506 21 6D+2 0.00125 22 6D-2 0.00476 23 7D 0 0.01600 24 7D+1 0.01571 25 7D-1 0.01423 26 7D+2 0.00363 27 7D-2 0.02092 28 2 N 1S 1.09461 29 2S 0.89651 30 2PX 0.30506 31 2PY 0.26325 32 2PZ 0.22657 33 3S 0.86130 34 3PX 0.65014 35 3PY 0.59152 36 3PZ 0.54093 37 4S 0.66012 38 4PX 0.46456 39 4PY 0.41024 40 4PZ 0.29061 41 5S -0.08215 42 5PX 0.06336 43 5PY 0.02391 44 5PZ -0.03992 45 6D 0 0.00159 46 6D+1 0.00048 47 6D-1 0.00218 48 6D+2 0.00062 49 6D-2 0.00137 50 7D 0 0.01610 51 7D+1 0.01072 52 7D-1 0.01667 53 7D+2 0.00561 54 7D-2 0.00844 55 3 C 1S 1.10323 56 2S 0.88544 57 2PX 0.22708 58 2PY 0.21742 59 2PZ 0.20557 60 3S 0.74949 61 3PX 0.49842 62 3PY 0.48430 63 3PZ 0.46553 64 4S 0.43375 65 4PX 0.31171 66 4PY 0.27377 67 4PZ 0.21554 68 5S 0.05686 69 5PX 0.01637 70 5PY 0.01614 71 5PZ 0.00708 72 6D 0 0.00428 73 6D+1 0.00127 74 6D-1 0.00506 75 6D+2 0.00125 76 6D-2 0.00476 77 7D 0 0.01600 78 7D+1 0.01571 79 7D-1 0.01423 80 7D+2 0.00363 81 7D-2 0.02092 82 4 H 1S 0.28168 83 2S 0.49683 84 3S 0.09012 85 4PX 0.00516 86 4PY 0.00751 87 4PZ 0.01089 88 5 H 1S 0.28144 89 2S 0.49965 90 3S 0.08694 91 4PX 0.01250 92 4PY 0.00726 93 4PZ 0.00376 94 6 H 1S 0.28014 95 2S 0.49868 96 3S 0.11008 97 4PX 0.01015 98 4PY 0.00925 99 4PZ 0.00375 100 7 H 1S 0.28165 101 2S 0.45283 102 3S 0.03465 103 4PX 0.02000 104 4PY 0.01860 105 4PZ 0.00666 106 8 H 1S 0.28168 107 2S 0.49683 108 3S 0.09012 109 4PX 0.00516 110 4PY 0.00751 111 4PZ 0.01089 112 9 H 1S 0.28014 113 2S 0.49868 114 3S 0.11008 115 4PX 0.01015 116 4PY 0.00925 117 4PZ 0.00375 118 10 H 1S 0.28144 119 2S 0.49965 120 3S 0.08694 121 4PX 0.01250 122 4PY 0.00726 123 4PZ 0.00376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847507 0.306499 -0.113321 0.010596 -0.005951 0.003481 2 N 0.306499 6.625730 0.306499 -0.032695 -0.039299 -0.094103 3 C -0.113321 0.306499 4.847507 0.407204 0.418414 0.420509 4 H 0.010596 -0.032695 0.407204 0.576348 -0.024411 -0.036003 5 H -0.005951 -0.039299 0.418414 -0.024411 0.582368 -0.049666 6 H 0.003481 -0.094103 0.420509 -0.036003 -0.049666 0.654506 7 H -0.040112 0.377871 -0.040112 -0.008142 0.007814 -0.002973 8 H 0.407204 -0.032695 0.010596 -0.000435 -0.000012 -0.000260 9 H 0.420509 -0.094103 0.003481 -0.000260 -0.003623 0.020170 10 H 0.418414 -0.039299 -0.005951 -0.000012 0.005912 -0.003623 7 8 9 10 1 C -0.040112 0.407204 0.420509 0.418414 2 N 0.377871 -0.032695 -0.094103 -0.039299 3 C -0.040112 0.010596 0.003481 -0.005951 4 H -0.008142 -0.000435 -0.000260 -0.000012 5 H 0.007814 -0.000012 -0.003623 0.005912 6 H -0.002973 -0.000260 0.020170 -0.003623 7 H 0.523348 -0.008142 -0.002973 0.007814 8 H -0.008142 0.576348 -0.036003 -0.024411 9 H -0.002973 -0.036003 0.654506 -0.049666 10 H 0.007814 -0.024411 -0.049666 0.582368 Mulliken charges: 1 1 C -0.254826 2 N -0.284406 3 C -0.254826 4 H 0.107810 5 H 0.108455 6 H 0.087961 7 H 0.185607 8 H 0.107810 9 H 0.087961 10 H 0.108455 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049400 2 N -0.098799 3 C 0.049400 Electronic spatial extent (au): = 205.9262 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9493 Y= -0.3876 Z= 0.0000 Tot= 1.0254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1838 YY= -21.8156 ZZ= -20.0921 XY= -2.2410 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1533 YY= -0.7851 ZZ= 0.9384 XY= -2.2410 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6603 YYY= 1.8019 ZZZ= 0.0000 XYY= -2.4776 XXY= -0.1196 XXZ= 0.0000 XZZ= 0.3835 YZZ= 2.2097 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3526 YYYY= -63.2565 ZZZZ= -184.8789 XXXY= -1.3742 XXXZ= 0.0000 YYYX= -2.9437 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -15.9935 XXZZ= -39.3211 YYZZ= -40.8446 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.5725 N-N= 8.404086203190D+01 E-N=-4.819448854156D+02 KE= 1.345766784878D+02 Symmetry A' KE= 9.254587862973D+01 Symmetry A" KE= 4.203079985805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.298327 22.054469 2 O -10.184609 15.956527 3 O -10.184596 15.957603 4 O -0.900991 1.780248 5 O -0.702851 1.422843 6 O -0.630274 1.430343 7 O -0.492016 1.192196 8 O -0.444733 0.990457 9 O -0.439217 1.335506 10 O -0.390028 1.045037 11 O -0.369011 1.235761 12 O -0.366595 1.255487 13 O -0.227790 1.631860 14 V 0.002712 0.353588 15 V 0.026016 0.323210 16 V 0.028610 0.296554 17 V 0.042277 0.226566 18 V 0.058688 0.348395 19 V 0.068444 0.248434 20 V 0.079289 0.221229 21 V 0.111295 0.314131 22 V 0.115498 0.412786 23 V 0.132161 0.632949 24 V 0.156118 0.676391 25 V 0.166648 0.763060 26 V 0.174550 0.674322 27 V 0.206453 0.718064 28 V 0.206537 0.982021 29 V 0.220948 0.689054 30 V 0.229150 1.202920 31 V 0.234409 0.857000 32 V 0.243021 0.952833 33 V 0.269991 1.209717 34 V 0.282999 0.741083 35 V 0.390888 0.892521 36 V 0.405855 0.799982 37 V 0.439318 0.930076 38 V 0.471452 0.973707 39 V 0.482166 1.344944 40 V 0.511901 1.664974 41 V 0.544722 1.689135 42 V 0.567894 1.697882 43 V 0.577553 1.633794 44 V 0.613496 1.840733 45 V 0.614241 1.665684 46 V 0.646924 1.630088 47 V 0.669805 1.589276 48 V 0.684048 1.711258 49 V 0.712808 1.976755 50 V 0.724179 1.494405 51 V 0.757948 1.571155 52 V 0.789194 1.613507 53 V 0.822232 2.127608 54 V 0.889315 1.876782 55 V 0.957157 1.898575 56 V 0.994115 1.596706 57 V 1.014904 1.783555 58 V 1.078632 1.605928 59 V 1.091099 1.679075 60 V 1.163094 1.882421 61 V 1.199485 2.039162 62 V 1.242483 2.649141 63 V 1.275348 2.248961 64 V 1.339553 2.068712 65 V 1.379510 2.432983 66 V 1.447790 2.131425 67 V 1.468901 2.103091 68 V 1.485469 2.254905 69 V 1.667996 3.007634 70 V 1.742601 2.524839 71 V 1.763358 2.505637 72 V 1.784467 2.838290 73 V 1.819331 2.561956 74 V 1.846914 2.705332 75 V 1.914297 2.618829 76 V 1.930243 2.846760 77 V 1.981489 2.742293 78 V 2.009935 2.830856 79 V 2.137168 3.804838 80 V 2.168045 3.932112 81 V 2.190336 3.904632 82 V 2.274741 3.811911 83 V 2.304190 4.035150 84 V 2.316679 3.577229 85 V 2.339549 4.133477 86 V 2.362020 3.263446 87 V 2.432780 3.218038 88 V 2.434778 3.221775 89 V 2.628308 3.930889 90 V 2.650813 4.187875 91 V 2.659446 3.976484 92 V 2.690659 4.067416 93 V 2.694317 4.095049 94 V 2.728613 4.411550 95 V 2.861975 4.546275 96 V 2.899033 4.609348 97 V 3.147691 5.797285 98 V 3.226156 5.718704 99 V 3.227356 6.166566 100 V 3.262859 5.297349 101 V 3.346893 5.324081 102 V 3.352277 6.791764 103 V 3.385696 5.615013 104 V 3.450692 5.239414 105 V 3.482107 5.330502 106 V 3.567623 6.663484 107 V 3.608447 6.494201 108 V 3.620044 5.787808 109 V 4.128953 8.154906 110 V 4.177321 6.150718 111 V 4.222868 6.670944 112 V 4.241474 6.165580 113 V 4.249060 6.497599 114 V 4.892829 9.200538 115 V 4.981905 9.199869 116 V 5.087741 7.499884 117 V 5.157949 7.586767 118 V 5.198053 7.646093 119 V 5.320611 7.790682 120 V 5.368191 7.843235 121 V 23.952016 60.360053 122 V 24.038083 60.396619 123 V 35.555906 89.008935 Total kinetic energy from orbitals= 1.345766784878D+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: C2H7N dimethyl amine Storage needed: 45999 in NPA, 61012 in NBO (********** available) GSVD: LWork= 2655 too small for GESVD, short by 21600 words or 21600 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99939 -10.05083 2 C 1 S Val( 2S) 1.06905 -0.24588 3 C 1 S Ryd( 4S) 0.00229 0.77011 4 C 1 S Ryd( 3S) 0.00051 0.55879 5 C 1 S Ryd( 5S) 0.00000 23.32762 6 C 1 px Val( 2p) 1.18929 -0.09104 7 C 1 px Ryd( 4p) 0.00068 0.53441 8 C 1 px Ryd( 3p) 0.00003 0.40728 9 C 1 px Ryd( 5p) 0.00003 2.83411 10 C 1 py Val( 2p) 1.10265 -0.08126 11 C 1 py Ryd( 4p) 0.00288 0.55491 12 C 1 py Ryd( 3p) 0.00011 0.40558 13 C 1 py Ryd( 5p) 0.00010 2.88391 14 C 1 pz Val( 2p) 0.98443 -0.07554 15 C 1 pz Ryd( 4p) 0.00269 0.61248 16 C 1 pz Ryd( 3p) 0.00034 0.41648 17 C 1 pz Ryd( 5p) 0.00006 2.82298 18 C 1 dxy Ryd( 4d) 0.00101 2.86515 19 C 1 dxy Ryd( 3d) 0.00003 2.22115 20 C 1 dxz Ryd( 4d) 0.00044 2.60953 21 C 1 dxz Ryd( 3d) 0.00012 2.25760 22 C 1 dyz Ryd( 4d) 0.00095 2.90556 23 C 1 dyz Ryd( 3d) 0.00003 2.35368 24 C 1 dx2y2 Ryd( 4d) 0.00026 2.68353 25 C 1 dx2y2 Ryd( 3d) 0.00006 2.35157 26 C 1 dz2 Ryd( 4d) 0.00094 2.82461 27 C 1 dz2 Ryd( 3d) 0.00003 2.37277 28 N 2 S Cor( 1S) 1.99950 -14.13678 29 N 2 S Val( 2S) 1.34527 -0.54116 30 N 2 S Ryd( 3S) 0.00321 0.72795 31 N 2 S Ryd( 4S) 0.00030 1.44578 32 N 2 S Ryd( 5S) 0.00000 35.00936 33 N 2 px Val( 2p) 1.64261 -0.19668 34 N 2 px Ryd( 3p) 0.00656 0.49924 35 N 2 px Ryd( 4p) 0.00027 0.63833 36 N 2 px Ryd( 5p) 0.00002 4.04312 37 N 2 py Val( 2p) 1.45023 -0.20044 38 N 2 py Ryd( 3p) 0.00465 0.48984 39 N 2 py Ryd( 4p) 0.00047 0.68323 40 N 2 py Ryd( 5p) 0.00001 4.18756 41 N 2 pz Val( 2p) 1.21119 -0.18155 42 N 2 pz Ryd( 3p) 0.00322 0.53654 43 N 2 pz Ryd( 4p) 0.00034 0.79480 44 N 2 pz Ryd( 5p) 0.00002 4.29659 45 N 2 dxy Ryd( 3d) 0.00357 1.32375 46 N 2 dxy Ryd( 4d) 0.00011 4.94415 47 N 2 dxz Ryd( 3d) 0.00073 1.17875 48 N 2 dxz Ryd( 4d) 0.00020 4.84799 49 N 2 dyz Ryd( 3d) 0.00304 1.71712 50 N 2 dyz Ryd( 4d) 0.00006 5.17581 51 N 2 dx2y2 Ryd( 3d) 0.00360 1.22738 52 N 2 dx2y2 Ryd( 4d) 0.00007 4.84832 53 N 2 dz2 Ryd( 3d) 0.00172 1.45008 54 N 2 dz2 Ryd( 4d) 0.00021 5.02327 55 C 3 S Cor( 1S) 1.99939 -10.05083 56 C 3 S Val( 2S) 1.06905 -0.24588 57 C 3 S Ryd( 4S) 0.00229 0.77011 58 C 3 S Ryd( 3S) 0.00051 0.55879 59 C 3 S Ryd( 5S) 0.00000 23.32762 60 C 3 px Val( 2p) 1.18929 -0.09104 61 C 3 px Ryd( 4p) 0.00068 0.53441 62 C 3 px Ryd( 3p) 0.00003 0.40728 63 C 3 px Ryd( 5p) 0.00003 2.83411 64 C 3 py Val( 2p) 1.10265 -0.08126 65 C 3 py Ryd( 4p) 0.00288 0.55491 66 C 3 py Ryd( 3p) 0.00011 0.40558 67 C 3 py Ryd( 5p) 0.00010 2.88391 68 C 3 pz Val( 2p) 0.98443 -0.07554 69 C 3 pz Ryd( 4p) 0.00269 0.61248 70 C 3 pz Ryd( 3p) 0.00034 0.41648 71 C 3 pz Ryd( 5p) 0.00006 2.82298 72 C 3 dxy Ryd( 4d) 0.00101 2.86515 73 C 3 dxy Ryd( 3d) 0.00003 2.22115 74 C 3 dxz Ryd( 4d) 0.00044 2.60953 75 C 3 dxz Ryd( 3d) 0.00012 2.25760 76 C 3 dyz Ryd( 4d) 0.00095 2.90556 77 C 3 dyz Ryd( 3d) 0.00003 2.35368 78 C 3 dx2y2 Ryd( 4d) 0.00026 2.68353 79 C 3 dx2y2 Ryd( 3d) 0.00006 2.35157 80 C 3 dz2 Ryd( 4d) 0.00094 2.82461 81 C 3 dz2 Ryd( 3d) 0.00003 2.37277 82 H 4 S Val( 1S) 0.80834 0.03013 83 H 4 S Ryd( 2S) 0.00037 0.60317 84 H 4 S Ryd( 3S) 0.00009 2.11933 85 H 4 px Ryd( 2p) 0.00014 1.83572 86 H 4 py Ryd( 2p) 0.00023 2.15249 87 H 4 pz Ryd( 2p) 0.00029 2.48844 88 H 5 S Val( 1S) 0.81632 0.02744 89 H 5 S Ryd( 2S) 0.00089 0.60101 90 H 5 S Ryd( 3S) 0.00011 2.15738 91 H 5 px Ryd( 2p) 0.00040 2.52993 92 H 5 py Ryd( 2p) 0.00017 2.10624 93 H 5 pz Ryd( 2p) 0.00012 1.87411 94 H 6 S Val( 1S) 0.84236 0.01538 95 H 6 S Ryd( 2S) 0.00245 0.53800 96 H 6 S Ryd( 3S) 0.00009 2.24135 97 H 6 px Ryd( 2p) 0.00037 2.34667 98 H 6 py Ryd( 2p) 0.00028 2.25443 99 H 6 pz Ryd( 2p) 0.00012 1.86964 100 H 7 S Val( 1S) 0.65326 0.08497 101 H 7 S Ryd( 2S) 0.00121 0.59740 102 H 7 S Ryd( 3S) 0.00017 2.36103 103 H 7 px Ryd( 2p) 0.00034 2.44025 104 H 7 py Ryd( 2p) 0.00050 2.33001 105 H 7 pz Ryd( 2p) 0.00023 2.07685 106 H 8 S Val( 1S) 0.80834 0.03013 107 H 8 S Ryd( 2S) 0.00037 0.60317 108 H 8 S Ryd( 3S) 0.00009 2.11933 109 H 8 px Ryd( 2p) 0.00014 1.83572 110 H 8 py Ryd( 2p) 0.00023 2.15249 111 H 8 pz Ryd( 2p) 0.00029 2.48844 112 H 9 S Val( 1S) 0.84236 0.01538 113 H 9 S Ryd( 2S) 0.00245 0.53800 114 H 9 S Ryd( 3S) 0.00009 2.24135 115 H 9 px Ryd( 2p) 0.00037 2.34667 116 H 9 py Ryd( 2p) 0.00028 2.25443 117 H 9 pz Ryd( 2p) 0.00012 1.86964 118 H 10 S Val( 1S) 0.81632 0.02744 119 H 10 S Ryd( 2S) 0.00089 0.60101 120 H 10 S Ryd( 3S) 0.00011 2.15738 121 H 10 px Ryd( 2p) 0.00040 2.52993 122 H 10 py Ryd( 2p) 0.00017 2.10624 123 H 10 pz Ryd( 2p) 0.00012 1.87411 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35842 1.99939 4.34542 0.01361 6.35842 N 2 -0.68118 1.99950 5.64930 0.03238 7.68118 C 3 -0.35842 1.99939 4.34542 0.01361 6.35842 H 4 0.19054 0.00000 0.80834 0.00111 0.80946 H 5 0.18200 0.00000 0.81632 0.00168 0.81800 H 6 0.15432 0.00000 0.84236 0.00332 0.84568 H 7 0.34430 0.00000 0.65326 0.00245 0.65570 H 8 0.19054 0.00000 0.80834 0.00111 0.80946 H 9 0.15432 0.00000 0.84236 0.00332 0.84568 H 10 0.18200 0.00000 0.81632 0.00168 0.81800 ======================================================================= * Total * 0.00000 5.99829 19.92744 0.07428 26.00000 Natural Population -------------------------------------------------------- Core 5.99829 ( 99.9715% of 6) Valence 19.92744 ( 99.6372% of 20) Natural Minimal Basis 25.92572 ( 99.7143% of 26) Natural Rydberg Basis 0.07428 ( 0.2857% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.28)4p( 0.01) N 2 [core]2S( 1.35)2p( 4.30)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.07)2p( 3.28)4p( 0.01) H 4 1S( 0.81) H 5 1S( 0.82) H 6 1S( 0.84) H 7 1S( 0.65) H 8 1S( 0.81) H 9 1S( 0.84) H 10 1S( 0.82) 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 25.83860 0.16140 3 9 0 1 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99828 ( 99.971% of 6) Valence Lewis 19.84032 ( 99.202% of 20) ================== ============================ Total Lewis 25.83860 ( 99.379% of 26) ----------------------------------------------------- Valence non-Lewis 0.12907 ( 0.496% of 26) Rydberg non-Lewis 0.03233 ( 0.124% of 26) ================== ============================ Total non-Lewis 0.16140 ( 0.621% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99338) BD ( 1) C 1 - N 2 ( 39.62%) 0.6295* C 1 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) 0.0002 0.5094 -0.0428 0.0056 0.0000 -0.0224 -0.0036 -0.0022 -0.0016 0.4656 -0.0411 -0.0006 0.0013 -0.7196 0.0299 -0.0089 0.0031 -0.0006 -0.0010 -0.0013 -0.0007 -0.0229 0.0020 -0.0089 -0.0008 0.0144 -0.0024 ( 60.38%) 0.7770* N 2 s( 30.67%)p 2.25( 69.09%)d 0.01( 0.23%) 0.0000 0.5535 0.0208 0.0007 0.0000 0.0110 -0.0080 0.0064 0.0020 -0.4383 -0.0025 0.0094 0.0010 0.7052 -0.0347 -0.0058 0.0005 -0.0010 0.0021 -0.0165 0.0009 -0.0348 -0.0034 -0.0237 0.0018 0.0161 0.0016 2. (1.99025) BD ( 1) C 1 - H 8 ( 59.58%) 0.7719* C 1 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.05%) -0.0001 0.4941 0.0055 -0.0009 -0.0000 -0.0558 -0.0038 0.0001 -0.0002 0.5251 0.0159 -0.0005 0.0011 0.6900 0.0070 -0.0050 0.0007 -0.0021 -0.0002 -0.0015 0.0002 0.0200 -0.0030 -0.0052 0.0037 0.0096 -0.0001 ( 40.42%) 0.6358* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0002 -0.0001 0.0003 -0.0129 -0.0178 3. (1.99609) BD ( 1) C 1 - H 9 ( 58.63%) 0.7657* C 1 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0000 -0.5015 -0.0131 0.0012 0.0001 0.6600 0.0086 -0.0005 0.0005 0.5583 0.0026 0.0004 -0.0009 -0.0127 0.0156 0.0007 0.0010 -0.0190 0.0033 0.0029 0.0023 -0.0015 -0.0013 -0.0029 0.0007 0.0132 -0.0009 ( 41.37%) 0.6432* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0071 0.0001 -0.0166 -0.0154 0.0016 4. (1.99072) BD ( 1) C 1 - H 10 ( 59.39%) 0.7707* C 1 s( 24.46%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 0.4944 0.0111 -0.0010 0.0000 0.7483 0.0098 -0.0003 0.0016 -0.4393 -0.0044 -0.0012 0.0003 0.0411 -0.0129 -0.0008 0.0002 -0.0175 0.0022 0.0032 0.0017 0.0017 0.0013 0.0091 -0.0034 -0.0121 0.0012 ( 40.61%) 0.6372* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0024 -0.0002 -0.0192 0.0107 -0.0021 5. (1.99338) BD ( 1) N 2 - C 3 ( 60.38%) 0.7770* N 2 s( 30.67%)p 2.25( 69.09%)d 0.01( 0.23%) -0.0000 -0.5535 -0.0208 -0.0007 -0.0000 -0.0110 0.0080 -0.0064 -0.0020 0.4383 0.0025 -0.0094 -0.0010 0.7052 -0.0347 -0.0058 0.0005 0.0010 -0.0021 -0.0165 0.0009 -0.0348 -0.0034 0.0237 -0.0018 -0.0161 -0.0016 ( 39.62%) 0.6295* C 3 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) -0.0002 -0.5094 0.0428 -0.0056 -0.0000 0.0224 0.0036 0.0022 0.0016 -0.4656 0.0411 0.0006 -0.0013 -0.7196 0.0299 -0.0089 0.0031 0.0006 0.0010 -0.0013 -0.0007 -0.0229 0.0020 0.0089 0.0008 -0.0144 0.0024 6. (1.98100) BD ( 1) N 2 - H 7 ( 67.54%) 0.8218* N 2 s( 21.58%)p 3.62( 78.15%)d 0.01( 0.26%) -0.0002 0.4644 -0.0132 0.0005 -0.0004 -0.6783 0.0078 -0.0022 0.0011 0.5662 -0.0285 0.0020 0.0016 -0.0000 -0.0000 -0.0000 0.0000 -0.0307 -0.0048 0.0000 -0.0000 -0.0000 -0.0000 0.0382 -0.0022 -0.0133 -0.0062 ( 32.46%) 0.5697* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0040 0.0009 0.0173 -0.0091 0.0000 7. (1.99025) BD ( 1) C 3 - H 4 ( 59.58%) 0.7719* C 3 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.05%) -0.0001 0.4941 0.0055 -0.0009 -0.0000 -0.0558 -0.0038 0.0001 -0.0002 0.5251 0.0159 -0.0005 0.0011 -0.6900 -0.0070 0.0050 -0.0007 -0.0021 -0.0002 0.0015 -0.0002 -0.0200 0.0030 -0.0052 0.0037 0.0096 -0.0001 ( 40.42%) 0.6358* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0002 -0.0001 0.0003 -0.0129 0.0178 8. (1.99072) BD ( 1) C 3 - H 5 ( 59.39%) 0.7707* C 3 s( 24.46%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 0.4944 0.0111 -0.0010 0.0000 0.7483 0.0098 -0.0003 0.0016 -0.4393 -0.0044 -0.0012 0.0003 -0.0411 0.0129 0.0008 -0.0002 -0.0175 0.0022 -0.0032 -0.0017 -0.0017 -0.0013 0.0091 -0.0034 -0.0121 0.0012 ( 40.61%) 0.6372* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0024 -0.0002 -0.0192 0.0107 0.0021 9. (1.99609) BD ( 1) C 3 - H 6 ( 58.63%) 0.7657* C 3 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) -0.0000 -0.5015 -0.0131 0.0012 0.0001 0.6600 0.0086 -0.0005 0.0005 0.5583 0.0026 0.0004 -0.0009 0.0127 -0.0156 -0.0007 -0.0010 -0.0190 0.0033 -0.0029 -0.0023 0.0015 0.0013 -0.0029 0.0007 0.0132 -0.0009 ( 41.37%) 0.6432* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0071 0.0001 -0.0166 -0.0154 -0.0016 10. (1.99939) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 -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 11. (1.99950) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 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 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 12. (1.99939) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 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 13. (1.91844) LP ( 1) N 2 s( 17.04%)p 4.86( 82.78%)d 0.01( 0.17%) 0.0002 0.4121 -0.0242 -0.0008 0.0003 0.7317 0.0393 0.0081 0.0004 0.5384 0.0327 0.0031 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0342 0.0036 -0.0000 0.0000 0.0000 0.0000 -0.0111 0.0011 0.0207 -0.0031 14. (0.00336) RY*( 1) C 1 s( 15.76%)p 4.33( 68.24%)d 1.02( 16.00%) -0.0000 -0.0020 0.3663 0.1527 0.0075 0.0010 0.0418 0.0190 -0.0337 0.0352 -0.4574 -0.1680 -0.0377 -0.0026 -0.6537 0.1042 -0.0309 0.0790 -0.0080 -0.0955 -0.0615 -0.1070 0.0468 -0.1220 -0.0765 -0.3172 -0.0758 15. (0.00124) RY*( 2) C 1 s( 15.03%)p 5.53( 83.10%)d 0.12( 1.86%) -0.0000 0.0163 0.1744 0.3451 -0.0239 -0.0076 0.4861 0.1016 0.0024 0.0186 0.6296 0.0453 -0.2054 -0.0349 -0.2345 0.2474 0.1610 -0.0429 0.0148 0.1057 0.0506 -0.0028 0.0376 0.0006 0.0135 0.0248 0.0244 16. (0.00117) RY*( 3) C 1 s( 13.48%)p 1.97( 26.52%)d 4.45( 60.01%) 0.0000 0.0015 -0.0029 0.3671 -0.0002 0.0195 -0.3050 -0.0975 -0.1325 -0.0042 0.1236 0.0175 -0.1130 0.0001 0.1903 0.2807 -0.0360 0.4649 0.0309 -0.5609 -0.2427 0.0061 0.0410 -0.0071 0.0837 -0.0173 0.0221 17. (0.00026) RY*( 4) C 1 s( 37.90%)p 1.02( 38.60%)d 0.62( 23.49%) 0.0000 -0.0043 -0.1750 0.5886 0.0446 -0.0079 -0.0959 0.0715 0.0555 -0.0147 -0.2563 -0.0675 0.2446 0.0174 0.1894 0.4148 -0.1733 -0.3070 -0.0268 0.2996 0.0781 0.1331 0.1058 -0.0925 -0.0620 0.0358 0.0399 18. (0.00016) RY*( 5) C 1 s( 1.76%)p41.26( 72.50%)d14.65( 25.75%) -0.0000 0.0070 0.0989 -0.0845 0.0245 0.0011 -0.6266 -0.1119 0.0722 0.0167 0.3905 0.1199 0.0881 -0.0338 -0.3648 0.0469 -0.0573 -0.3245 -0.1829 0.0717 -0.2122 0.2438 0.0168 0.0612 -0.0363 -0.0227 -0.0570 19. (0.00005) RY*( 6) C 1 s( 1.30%)p16.53( 21.51%)d59.33( 77.19%) 20. (0.00000) RY*( 7) C 1 s( 33.75%)p 1.42( 47.84%)d 0.55( 18.40%) 21. (0.00000) RY*( 8) C 1 s( 4.56%)p18.84( 85.94%)d 2.08( 9.49%) 22. (0.00000) RY*( 9) C 1 s( 3.14%)p28.58( 89.75%)d 2.27( 7.11%) 23. (0.00000) RY*(10) C 1 s( 25.53%)p 1.19( 30.26%)d 1.73( 44.21%) 24. (0.00000) RY*(11) C 1 s( 99.06%)p 0.00( 0.35%)d 0.01( 0.59%) 25. (0.00000) RY*(12) C 1 s( 0.37%)p99.99( 95.90%)d10.23( 3.74%) 26. (0.00000) RY*(13) C 1 s( 29.32%)p 0.78( 22.84%)d 1.63( 47.84%) 27. (0.00000) RY*(14) C 1 s( 0.33%)p 7.09( 2.35%)d99.99( 97.32%) 28. (0.00000) RY*(15) C 1 s( 0.19%)p99.99( 96.77%)d16.44( 3.05%) 29. (0.00000) RY*(16) C 1 s( 0.16%)p99.99( 96.56%)d20.93( 3.28%) 30. (0.00000) RY*(17) C 1 s( 3.09%)p 1.99( 6.16%)d29.35( 90.74%) 31. (0.00000) RY*(18) C 1 s( 0.94%)p 1.37( 1.28%)d99.99( 97.78%) 32. (0.00000) RY*(19) C 1 s( 1.03%)p 2.03( 2.09%)d94.05( 96.88%) 33. (0.00000) RY*(20) C 1 s( 0.05%)p20.57( 0.97%)d99.99( 98.99%) 34. (0.00001) RY*(21) C 1 s( 12.88%)p 0.78( 10.02%)d 5.99( 77.10%) 35. (0.00000) RY*(22) C 1 s( 0.20%)p 4.24( 0.87%)d99.99( 98.93%) 36. (0.00482) RY*( 1) N 2 s( 10.91%)p 7.95( 86.72%)d 0.22( 2.37%) -0.0000 -0.0005 0.3215 0.0754 0.0034 0.0394 -0.7781 0.0881 -0.0075 0.0392 -0.4889 0.1084 -0.0071 0.0000 0.0000 0.0000 -0.0000 -0.0960 -0.0603 -0.0000 0.0000 0.0000 0.0000 -0.0324 0.0619 0.0173 0.0755 37. (0.00140) RY*( 2) N 2 s( 18.29%)p 3.20( 58.48%)d 1.27( 23.23%) 0.0000 -0.0149 0.4237 -0.0563 -0.0006 -0.0021 0.5317 -0.0170 0.0436 0.0209 -0.4801 0.2530 -0.0699 -0.0000 0.0000 0.0000 0.0000 0.1440 0.1339 -0.0000 0.0000 -0.0000 -0.0000 -0.2603 0.1637 0.1471 0.2783 38. (0.00057) RY*( 3) N 2 s( 0.00%)p 1.00( 77.75%)d 0.29( 22.25%) 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 0.0258 0.6464 -0.5992 -0.0016 0.0000 -0.0000 0.2811 -0.3079 -0.1480 -0.1636 0.0000 -0.0000 -0.0000 -0.0000 39. (0.00047) RY*( 4) N 2 s( 72.22%)p 0.30( 21.94%)d 0.08( 5.84%) 0.0000 -0.0101 -0.4321 0.7317 -0.0025 -0.0069 0.0272 -0.0315 -0.0237 -0.0137 -0.0772 0.4586 0.0241 0.0000 0.0000 -0.0000 -0.0000 -0.0824 0.0137 0.0000 -0.0000 -0.0000 -0.0000 -0.0245 0.0384 0.1998 0.0969 40. (0.00028) RY*( 5) N 2 s( 0.00%)p 1.00( 40.29%)d 1.48( 59.71%) 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 0.0600 0.3649 0.4646 -0.2242 -0.0000 0.0000 0.2127 -0.3313 0.6464 0.1558 0.0000 -0.0000 -0.0000 0.0000 41. (0.00016) RY*( 6) N 2 s( 0.00%)p 1.00( 18.17%)d 4.50( 81.83%) 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 0.0290 0.3861 -0.1331 -0.1188 0.0000 0.0000 -0.1599 0.8205 0.3310 -0.0996 -0.0000 -0.0000 0.0000 -0.0000 42. (0.00006) RY*( 7) N 2 s( 32.62%)p 1.06( 34.52%)d 1.01( 32.86%) 43. (0.00003) RY*( 8) N 2 s( 10.95%)p 2.10( 22.99%)d 6.03( 66.05%) 44. (0.00000) RY*( 9) N 2 s( 0.07%)p99.99( 95.11%)d72.62( 4.82%) 45. (0.00000) RY*(10) N 2 s( 1.31%)p67.29( 88.35%)d 7.88( 10.34%) 46. (0.00001) RY*(11) N 2 s( 0.00%)p 1.00( 59.10%)d 0.69( 40.90%) 47. (0.00001) RY*(12) N 2 s( 0.00%)p 1.00( 96.11%)d 0.04( 3.89%) 48. (0.00000) RY*(13) N 2 s( 1.06%)p86.83( 91.85%)d 6.71( 7.09%) 49. (0.00000) RY*(14) N 2 s( 0.54%)p 3.87( 2.10%)d99.99( 97.36%) 50. (0.00001) RY*(15) N 2 s( 0.00%)p 1.00( 4.32%)d22.14( 95.68%) 51. (0.00000) RY*(16) N 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 52. (0.00000) RY*(17) N 2 s( 15.87%)p 3.69( 58.47%)d 1.62( 25.67%) 53. (0.00001) RY*(18) N 2 s( 0.00%)p 1.00( 4.55%)d20.97( 95.45%) 54. (0.00000) RY*(19) N 2 s( 25.86%)p 0.87( 22.41%)d 2.00( 51.73%) 55. (0.00000) RY*(20) N 2 s( 2.13%)p 0.98( 2.08%)d45.05( 95.79%) 56. (0.00000) RY*(21) N 2 s( 2.49%)p 4.03( 10.04%)d35.16( 87.48%) 57. (0.00000) RY*(22) N 2 s( 5.72%)p 0.97( 5.53%)d15.52( 88.75%) 58. (0.00336) RY*( 1) C 3 s( 15.76%)p 4.33( 68.24%)d 1.02( 16.00%) -0.0000 -0.0020 0.3663 0.1527 0.0075 0.0010 0.0418 0.0190 -0.0337 0.0352 -0.4574 -0.1680 -0.0377 0.0026 0.6537 -0.1042 0.0309 0.0790 -0.0080 0.0955 0.0615 0.1070 -0.0468 -0.1220 -0.0765 -0.3172 -0.0758 59. (0.00124) RY*( 2) C 3 s( 15.03%)p 5.53( 83.10%)d 0.12( 1.86%) -0.0000 0.0163 0.1744 0.3451 -0.0239 -0.0076 0.4861 0.1016 0.0024 0.0186 0.6296 0.0453 -0.2054 0.0349 0.2345 -0.2474 -0.1610 -0.0429 0.0148 -0.1057 -0.0506 0.0028 -0.0376 0.0006 0.0135 0.0248 0.0244 60. (0.00117) RY*( 3) C 3 s( 13.48%)p 1.97( 26.52%)d 4.45( 60.01%) 0.0000 0.0015 -0.0029 0.3671 -0.0002 0.0195 -0.3050 -0.0975 -0.1325 -0.0042 0.1236 0.0175 -0.1130 -0.0001 -0.1903 -0.2807 0.0360 0.4649 0.0309 0.5609 0.2427 -0.0061 -0.0410 -0.0071 0.0837 -0.0173 0.0221 61. (0.00026) RY*( 4) C 3 s( 37.90%)p 1.02( 38.60%)d 0.62( 23.49%) 0.0000 -0.0043 -0.1750 0.5886 0.0446 -0.0079 -0.0959 0.0715 0.0555 -0.0147 -0.2563 -0.0675 0.2446 -0.0174 -0.1894 -0.4148 0.1733 -0.3070 -0.0268 -0.2996 -0.0781 -0.1331 -0.1058 -0.0925 -0.0620 0.0358 0.0399 62. (0.00016) RY*( 5) C 3 s( 1.76%)p41.26( 72.50%)d14.65( 25.75%) -0.0000 0.0070 0.0989 -0.0845 0.0245 0.0011 -0.6266 -0.1119 0.0722 0.0167 0.3905 0.1199 0.0881 0.0338 0.3648 -0.0469 0.0573 -0.3245 -0.1829 -0.0717 0.2122 -0.2438 -0.0168 0.0612 -0.0363 -0.0227 -0.0570 63. (0.00005) RY*( 6) C 3 s( 1.30%)p16.53( 21.51%)d59.33( 77.19%) 64. (0.00000) RY*( 7) C 3 s( 33.75%)p 1.42( 47.84%)d 0.55( 18.40%) 65. (0.00000) RY*( 8) C 3 s( 4.56%)p18.84( 85.94%)d 2.08( 9.49%) 66. (0.00000) RY*( 9) C 3 s( 3.14%)p28.58( 89.75%)d 2.27( 7.11%) 67. (0.00000) RY*(10) C 3 s( 25.53%)p 1.19( 30.26%)d 1.73( 44.21%) 68. (0.00000) RY*(11) C 3 s( 99.06%)p 0.00( 0.35%)d 0.01( 0.59%) 69. (0.00000) RY*(12) C 3 s( 0.37%)p99.99( 95.90%)d10.23( 3.74%) 70. (0.00000) RY*(13) C 3 s( 29.32%)p 0.78( 22.84%)d 1.63( 47.84%) 71. (0.00000) RY*(14) C 3 s( 0.33%)p 7.09( 2.35%)d99.99( 97.32%) 72. (0.00000) RY*(15) C 3 s( 0.19%)p99.99( 96.77%)d16.44( 3.05%) 73. (0.00000) RY*(16) C 3 s( 0.16%)p99.99( 96.56%)d20.93( 3.28%) 74. (0.00000) RY*(17) C 3 s( 3.09%)p 1.99( 6.16%)d29.35( 90.74%) 75. (0.00000) RY*(18) C 3 s( 0.94%)p 1.37( 1.28%)d99.99( 97.78%) 76. (0.00000) RY*(19) C 3 s( 1.03%)p 2.03( 2.09%)d94.05( 96.88%) 77. (0.00000) RY*(20) C 3 s( 0.05%)p20.57( 0.97%)d99.99( 98.99%) 78. (0.00001) RY*(21) C 3 s( 12.88%)p 0.78( 10.02%)d 5.99( 77.10%) 79. (0.00000) RY*(22) C 3 s( 0.20%)p 4.24( 0.87%)d99.99( 98.93%) 80. (0.00038) RY*( 1) H 4 s( 97.61%)p 0.02( 2.39%) -0.0026 0.9880 0.0052 0.0114 0.0258 0.1520 81. (0.00015) RY*( 2) H 4 s( 2.72%)p35.72( 97.28%) -0.0004 0.0279 0.1626 0.9178 -0.2975 -0.2049 82. (0.00009) RY*( 3) H 4 s( 95.02%)p 0.05( 4.98%) 83. (0.00009) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 84. (0.00002) RY*( 5) H 4 s( 3.97%)p24.17( 96.03%) 85. (0.00091) RY*( 1) H 5 s( 98.31%)p 0.02( 1.69%) -0.0008 0.9915 -0.0029 0.0881 -0.0033 0.0956 86. (0.00015) RY*( 2) H 5 s( 38.20%)p 1.62( 61.80%) -0.0036 0.0577 0.6154 0.0342 0.5143 -0.5935 87. (0.00010) RY*( 3) H 5 s( 47.65%)p 1.10( 52.35%) 88. (0.00008) RY*( 4) H 5 s( 3.66%)p26.34( 96.34%) 89. (0.00003) RY*( 5) H 5 s( 12.23%)p 7.18( 87.77%) 90. (0.00256) RY*( 1) H 6 s( 97.25%)p 0.03( 2.75%) -0.0046 0.9862 -0.0009 -0.1178 -0.0407 0.1093 91. (0.00012) RY*( 2) H 6 s( 46.67%)p 1.14( 53.33%) -0.0070 0.0452 0.6816 -0.1509 0.6342 -0.3291 92. (0.00010) RY*( 3) H 6 s( 21.74%)p 3.60( 78.26%) 93. (0.00008) RY*( 4) H 6 s( 5.88%)p16.02( 94.12%) 94. (0.00003) RY*( 5) H 6 s( 28.52%)p 2.51( 71.48%) 95. (0.00127) RY*( 1) H 7 s( 94.45%)p 0.06( 5.55%) 0.0066 0.9717 -0.0156 -0.0363 0.2328 0.0000 96. (0.00055) RY*( 2) H 7 s( 8.45%)p10.84( 91.55%) 0.0016 0.1817 0.2269 -0.4927 -0.8202 -0.0000 97. (0.00023) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 98. (0.00015) RY*( 4) H 7 s( 93.99%)p 0.06( 6.01%) 0.0008 -0.0420 0.9686 0.0246 0.2438 0.0000 99. (0.00001) RY*( 5) H 7 s( 3.15%)p30.79( 96.85%) 100. (0.00038) RY*( 1) H 8 s( 97.61%)p 0.02( 2.39%) -0.0026 0.9880 0.0052 0.0114 0.0258 -0.1520 101. (0.00015) RY*( 2) H 8 s( 2.72%)p35.72( 97.28%) -0.0004 0.0279 0.1626 0.9178 -0.2975 0.2049 102. (0.00009) RY*( 3) H 8 s( 95.02%)p 0.05( 4.98%) 103. (0.00009) RY*( 4) H 8 s( 0.72%)p99.99( 99.28%) 104. (0.00002) RY*( 5) H 8 s( 3.97%)p24.17( 96.03%) 105. (0.00256) RY*( 1) H 9 s( 97.25%)p 0.03( 2.75%) -0.0046 0.9862 -0.0009 -0.1178 -0.0407 -0.1093 106. (0.00012) RY*( 2) H 9 s( 46.67%)p 1.14( 53.33%) -0.0070 0.0452 0.6816 -0.1509 0.6342 0.3291 107. (0.00010) RY*( 3) H 9 s( 21.74%)p 3.60( 78.26%) 108. (0.00008) RY*( 4) H 9 s( 5.88%)p16.02( 94.12%) 109. (0.00003) RY*( 5) H 9 s( 28.52%)p 2.51( 71.48%) 110. (0.00091) RY*( 1) H 10 s( 98.31%)p 0.02( 1.69%) -0.0008 0.9915 -0.0029 0.0881 -0.0033 -0.0956 111. (0.00015) RY*( 2) H 10 s( 38.20%)p 1.62( 61.80%) -0.0036 0.0577 0.6154 0.0342 0.5143 0.5935 112. (0.00010) RY*( 3) H 10 s( 47.65%)p 1.10( 52.35%) 113. (0.00008) RY*( 4) H 10 s( 3.66%)p26.34( 96.34%) 114. (0.00003) RY*( 5) H 10 s( 12.23%)p 7.18( 87.77%) 115. (0.00669) BD*( 1) C 1 - N 2 ( 60.38%) 0.7770* C 1 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) 0.0002 0.5094 -0.0428 0.0056 0.0000 -0.0224 -0.0036 -0.0022 -0.0016 0.4656 -0.0411 -0.0006 0.0013 -0.7196 0.0299 -0.0089 0.0031 -0.0006 -0.0010 -0.0013 -0.0007 -0.0229 0.0020 -0.0089 -0.0008 0.0144 -0.0024 ( 39.62%) -0.6295* N 2 s( 30.67%)p 2.25( 69.09%)d 0.01( 0.23%) 0.0000 0.5535 0.0208 0.0007 0.0000 0.0110 -0.0080 0.0064 0.0020 -0.4383 -0.0025 0.0094 0.0010 0.7052 -0.0347 -0.0058 0.0005 -0.0010 0.0021 -0.0165 0.0009 -0.0348 -0.0034 -0.0237 0.0018 0.0161 0.0016 116. (0.00712) BD*( 1) C 1 - H 8 ( 40.42%) 0.6358* C 1 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0001 -0.4941 -0.0055 0.0009 0.0000 0.0558 0.0038 -0.0001 0.0002 -0.5251 -0.0159 0.0005 -0.0011 -0.6900 -0.0070 0.0050 -0.0007 0.0021 0.0002 0.0015 -0.0002 -0.0200 0.0030 0.0052 -0.0037 -0.0096 0.0001 ( 59.58%) -0.7719* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0002 0.0001 -0.0003 0.0129 0.0178 117. (0.02885) BD*( 1) C 1 - H 9 ( 41.37%) 0.6432* C 1 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0000 0.5015 0.0131 -0.0012 -0.0001 -0.6600 -0.0086 0.0005 -0.0005 -0.5583 -0.0026 -0.0004 0.0009 0.0127 -0.0156 -0.0007 -0.0010 0.0190 -0.0033 -0.0029 -0.0023 0.0015 0.0013 0.0029 -0.0007 -0.0132 0.0009 ( 58.63%) -0.7657* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0071 -0.0001 0.0166 0.0154 -0.0016 118. (0.01414) BD*( 1) C 1 - H 10 ( 40.61%) 0.6372* C 1 s( 24.46%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 -0.4944 -0.0111 0.0010 -0.0000 -0.7483 -0.0098 0.0003 -0.0016 0.4393 0.0044 0.0012 -0.0003 -0.0411 0.0129 0.0008 -0.0002 0.0175 -0.0022 -0.0032 -0.0017 -0.0017 -0.0013 -0.0091 0.0034 0.0121 -0.0012 ( 59.39%) -0.7707* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0024 0.0002 0.0192 -0.0107 0.0021 119. (0.00669) BD*( 1) N 2 - C 3 ( 39.62%) 0.6295* N 2 s( 30.67%)p 2.25( 69.09%)d 0.01( 0.23%) 0.0000 0.5535 0.0208 0.0007 0.0000 0.0110 -0.0080 0.0064 0.0020 -0.4383 -0.0025 0.0094 0.0010 -0.7052 0.0347 0.0058 -0.0005 -0.0010 0.0021 0.0165 -0.0009 0.0348 0.0034 -0.0237 0.0018 0.0161 0.0016 ( 60.38%) -0.7770* C 3 s( 26.14%)p 2.82( 73.78%)d 0.00( 0.08%) 0.0002 0.5094 -0.0428 0.0056 0.0000 -0.0224 -0.0036 -0.0022 -0.0016 0.4656 -0.0411 -0.0006 0.0013 0.7196 -0.0299 0.0089 -0.0031 -0.0006 -0.0010 0.0013 0.0007 0.0229 -0.0020 -0.0089 -0.0008 0.0144 -0.0024 120. (0.01549) BD*( 1) N 2 - H 7 ( 32.46%) 0.5697* N 2 s( 21.58%)p 3.62( 78.15%)d 0.01( 0.26%) 0.0002 -0.4644 0.0132 -0.0005 0.0004 0.6783 -0.0078 0.0022 -0.0011 -0.5662 0.0285 -0.0020 -0.0016 0.0000 0.0000 0.0000 -0.0000 0.0307 0.0048 -0.0000 0.0000 0.0000 0.0000 -0.0382 0.0022 0.0133 0.0062 ( 67.54%) -0.8218* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0040 -0.0009 -0.0173 0.0091 -0.0000 121. (0.00712) BD*( 1) C 3 - H 4 ( 40.42%) 0.6358* C 3 s( 24.41%)p 3.09( 75.53%)d 0.00( 0.05%) 0.0001 -0.4941 -0.0055 0.0009 0.0000 0.0558 0.0038 -0.0001 0.0002 -0.5251 -0.0159 0.0005 -0.0011 0.6900 0.0070 -0.0050 0.0007 0.0021 0.0002 -0.0015 0.0002 0.0200 -0.0030 0.0052 -0.0037 -0.0096 0.0001 ( 59.58%) -0.7719* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0002 0.0001 -0.0003 0.0129 -0.0178 122. (0.01414) BD*( 1) C 3 - H 5 ( 40.61%) 0.6372* C 3 s( 24.46%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 -0.4944 -0.0111 0.0010 -0.0000 -0.7483 -0.0098 0.0003 -0.0016 0.4393 0.0044 0.0012 -0.0003 0.0411 -0.0129 -0.0008 0.0002 0.0175 -0.0022 0.0032 0.0017 0.0017 0.0013 -0.0091 0.0034 0.0121 -0.0012 ( 59.39%) -0.7707* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0024 0.0002 0.0192 -0.0107 -0.0021 123. (0.02885) BD*( 1) C 3 - H 6 ( 41.37%) 0.6432* C 3 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0000 0.5015 0.0131 -0.0012 -0.0001 -0.6600 -0.0086 0.0005 -0.0005 -0.5583 -0.0026 -0.0004 0.0009 -0.0127 0.0156 0.0007 0.0010 0.0190 -0.0033 0.0029 0.0023 -0.0015 -0.0013 0.0029 -0.0007 -0.0132 0.0009 ( 58.63%) -0.7657* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0071 -0.0001 0.0166 0.0154 0.0016 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 ======================================================================================== 1. BD ( 1) C 1 - N 2 146.6 90.0 148.5 94.0 2.9 -- -- -- 2. BD ( 1) C 1 - H 8 36.9 95.4 38.2 96.3 1.4 -- -- -- 3. BD ( 1) C 1 - H 9 87.3 221.5 90.3 220.0 3.4 -- -- -- 4. BD ( 1) C 1 - H 10 86.5 329.3 88.2 329.7 1.8 -- -- -- 5. BD ( 1) N 2 - C 3 146.6 270.0 -- -- -- 31.5 94.0 2.9 6. BD ( 1) N 2 - H 7 90.0 142.3 90.0 141.1 1.2 -- -- -- 7. BD ( 1) C 3 - H 4 143.1 95.4 141.8 96.3 1.4 -- -- -- 8. BD ( 1) C 3 - H 5 93.5 329.3 91.8 329.7 1.8 -- -- -- 9. BD ( 1) C 3 - H 6 92.7 221.5 89.7 220.0 3.4 -- -- -- 13. LP ( 1) N 2 -- -- 90.0 36.4 -- -- -- -- 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 - N 2 / 58. RY*( 1) C 3 1.00 1.57 0.035 1. BD ( 1) C 1 - N 2 / 59. RY*( 2) C 3 0.80 1.70 0.033 1. BD ( 1) C 1 - N 2 /121. BD*( 1) C 3 - H 4 1.26 1.11 0.033 2. BD ( 1) C 1 - H 8 /119. BD*( 1) N 2 - C 3 3.64 0.87 0.050 3. BD ( 1) C 1 - H 9 / 36. RY*( 1) N 2 0.83 1.04 0.026 4. BD ( 1) C 1 - H 10 /120. BD*( 1) N 2 - H 7 2.74 0.92 0.045 5. BD ( 1) N 2 - C 3 / 14. RY*( 1) C 1 1.00 1.57 0.035 5. BD ( 1) N 2 - C 3 / 15. RY*( 2) C 1 0.80 1.70 0.033 5. BD ( 1) N 2 - C 3 /116. BD*( 1) C 1 - H 8 1.26 1.11 0.033 6. BD ( 1) N 2 - H 7 / 15. RY*( 2) C 1 0.80 1.59 0.032 6. BD ( 1) N 2 - H 7 / 59. RY*( 2) C 3 0.80 1.59 0.032 6. BD ( 1) N 2 - H 7 /116. BD*( 1) C 1 - H 8 0.55 0.99 0.021 6. BD ( 1) N 2 - H 7 /118. BD*( 1) C 1 - H 10 2.29 0.99 0.043 6. BD ( 1) N 2 - H 7 /121. BD*( 1) C 3 - H 4 0.55 0.99 0.021 6. BD ( 1) N 2 - H 7 /122. BD*( 1) C 3 - H 5 2.29 0.99 0.043 7. BD ( 1) C 3 - H 4 /115. BD*( 1) C 1 - N 2 3.64 0.87 0.050 8. BD ( 1) C 3 - H 5 /120. BD*( 1) N 2 - H 7 2.74 0.92 0.045 9. BD ( 1) C 3 - H 6 / 36. RY*( 1) N 2 0.83 1.04 0.026 10. CR ( 1) C 1 /119. BD*( 1) N 2 - C 3 0.67 10.42 0.075 11. CR ( 1) N 2 / 15. RY*( 2) C 1 0.52 15.13 0.079 11. CR ( 1) N 2 / 17. RY*( 4) C 1 0.54 15.20 0.081 11. CR ( 1) N 2 / 59. RY*( 2) C 3 0.52 15.13 0.079 11. CR ( 1) N 2 / 61. RY*( 4) C 3 0.54 15.20 0.081 11. CR ( 1) N 2 / 98. RY*( 4) H 7 0.71 16.52 0.096 12. CR ( 1) C 3 /115. BD*( 1) C 1 - N 2 0.67 10.42 0.075 13. LP ( 1) N 2 / 14. RY*( 1) C 1 0.74 1.15 0.027 13. LP ( 1) N 2 / 58. RY*( 1) C 3 0.74 1.15 0.027 13. LP ( 1) N 2 / 96. RY*( 2) H 7 0.78 2.24 0.038 13. LP ( 1) N 2 /116. BD*( 1) C 1 - H 8 1.01 0.69 0.024 13. LP ( 1) N 2 /117. BD*( 1) C 1 - H 9 7.92 0.67 0.066 13. LP ( 1) N 2 /118. BD*( 1) C 1 - H 10 2.29 0.68 0.036 13. LP ( 1) N 2 /121. BD*( 1) C 3 - H 4 1.01 0.69 0.024 13. LP ( 1) N 2 /122. BD*( 1) C 3 - H 5 2.29 0.68 0.036 13. LP ( 1) N 2 /123. BD*( 1) C 3 - H 6 7.92 0.67 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H7N) 1. BD ( 1) C 1 - N 2 1.99338 -0.71066 121(v),58(v),59(v) 2. BD ( 1) C 1 - H 8 1.99025 -0.50446 119(v) 3. BD ( 1) C 1 - H 9 1.99609 -0.50345 36(v) 4. BD ( 1) C 1 - H 10 1.99072 -0.50221 120(v) 5. BD ( 1) N 2 - C 3 1.99338 -0.71066 116(v),14(v),15(v) 6. BD ( 1) N 2 - H 7 1.98100 -0.59300 118(v),122(v),15(v),59(v) 116(v),121(v) 7. BD ( 1) C 3 - H 4 1.99025 -0.50446 115(v) 8. BD ( 1) C 3 - H 5 1.99072 -0.50221 120(v) 9. BD ( 1) C 3 - H 6 1.99609 -0.50345 36(v) 10. CR ( 1) C 1 1.99939 -10.05078 119(v) 11. CR ( 1) N 2 1.99950 -14.13680 98(v),17(v),61(v),15(v) 59(v) 12. CR ( 1) C 3 1.99939 -10.05078 115(v) 13. LP ( 1) N 2 1.91844 -0.28673 117(v),123(v),118(v),122(v) 116(v),121(v),96(v),14(v) 58(v) 14. RY*( 1) C 1 0.00336 0.86281 15. RY*( 2) C 1 0.00124 0.99246 16. RY*( 3) C 1 0.00117 1.54784 17. RY*( 4) C 1 0.00026 1.06583 18. RY*( 5) C 1 0.00016 1.07990 19. RY*( 6) C 1 0.00005 2.17724 20. RY*( 7) C 1 0.00000 0.78538 21. RY*( 8) C 1 0.00000 0.64022 22. RY*( 9) C 1 0.00000 2.36519 23. RY*( 10) C 1 0.00000 1.63146 24. RY*( 11) C 1 0.00000 23.13222 25. RY*( 12) C 1 0.00000 2.68744 26. RY*( 13) C 1 0.00000 1.71359 27. RY*( 14) C 1 0.00000 2.71704 28. RY*( 15) C 1 0.00000 0.44661 29. RY*( 16) C 1 0.00000 2.77027 30. RY*( 17) C 1 0.00000 2.76763 31. RY*( 18) C 1 0.00000 2.45450 32. RY*( 19) C 1 0.00000 2.59882 33. RY*( 20) C 1 0.00000 2.36280 34. RY*( 21) C 1 0.00001 2.33493 35. RY*( 22) C 1 0.00000 2.42024 36. RY*( 1) N 2 0.00482 0.53196 37. RY*( 2) N 2 0.00140 1.28915 38. RY*( 3) N 2 0.00057 1.44655 39. RY*( 4) N 2 0.00047 0.95184 40. RY*( 5) N 2 0.00028 1.71359 41. RY*( 6) N 2 0.00016 3.49846 42. RY*( 7) N 2 0.00006 1.07184 43. RY*( 8) N 2 0.00003 1.64671 44. RY*( 9) N 2 0.00000 3.90160 45. RY*( 10) N 2 0.00000 0.67826 46. RY*( 11) N 2 0.00001 0.95061 47. RY*( 12) N 2 0.00001 4.16389 48. RY*( 13) N 2 0.00000 3.74114 49. RY*( 14) N 2 0.00000 4.84730 50. RY*( 15) N 2 0.00001 1.78969 51. RY*( 16) N 2 0.00000 35.02863 52. RY*( 17) N 2 0.00000 0.95767 53. RY*( 18) N 2 0.00001 4.97739 54. RY*( 19) N 2 0.00000 1.39242 55. RY*( 20) N 2 0.00000 4.73844 56. RY*( 21) N 2 0.00000 1.36883 57. RY*( 22) N 2 0.00000 4.39413 58. RY*( 1) C 3 0.00336 0.86281 59. RY*( 2) C 3 0.00124 0.99246 60. RY*( 3) C 3 0.00117 1.54784 61. RY*( 4) C 3 0.00026 1.06583 62. RY*( 5) C 3 0.00016 1.07990 63. RY*( 6) C 3 0.00005 2.17724 64. RY*( 7) C 3 0.00000 0.78538 65. RY*( 8) C 3 0.00000 0.64022 66. RY*( 9) C 3 0.00000 2.36519 67. RY*( 10) C 3 0.00000 1.63146 68. RY*( 11) C 3 0.00000 23.13222 69. RY*( 12) C 3 0.00000 2.68744 70. RY*( 13) C 3 0.00000 1.71359 71. RY*( 14) C 3 0.00000 2.71704 72. RY*( 15) C 3 0.00000 0.44661 73. RY*( 16) C 3 0.00000 2.77027 74. RY*( 17) C 3 0.00000 2.76763 75. RY*( 18) C 3 0.00000 2.45450 76. RY*( 19) C 3 0.00000 2.59882 77. RY*( 20) C 3 0.00000 2.36280 78. RY*( 21) C 3 0.00001 2.33493 79. RY*( 22) C 3 0.00000 2.42024 80. RY*( 1) H 4 0.00038 0.66018 81. RY*( 2) H 4 0.00015 1.83838 82. RY*( 3) H 4 0.00009 2.02507 83. RY*( 4) H 4 0.00009 1.93069 84. RY*( 5) H 4 0.00002 2.74342 85. RY*( 1) H 5 0.00091 0.61395 86. RY*( 2) H 5 0.00015 1.99489 87. RY*( 3) H 5 0.00010 1.90206 88. RY*( 4) H 5 0.00008 2.07147 89. RY*( 5) H 5 0.00003 2.68397 90. RY*( 1) H 6 0.00256 0.56484 91. RY*( 2) H 6 0.00012 2.03846 92. RY*( 3) H 6 0.00010 1.87712 93. RY*( 4) H 6 0.00008 2.07341 94. RY*( 5) H 6 0.00003 2.69205 95. RY*( 1) H 7 0.00127 0.75723 96. RY*( 2) H 7 0.00055 1.94878 97. RY*( 3) H 7 0.00023 2.07685 98. RY*( 4) H 7 0.00015 2.38457 99. RY*( 5) H 7 0.00001 2.63360 100. RY*( 1) H 8 0.00038 0.66018 101. RY*( 2) H 8 0.00015 1.83838 102. RY*( 3) H 8 0.00009 2.02507 103. RY*( 4) H 8 0.00009 1.93069 104. RY*( 5) H 8 0.00002 2.74342 105. RY*( 1) H 9 0.00256 0.56484 106. RY*( 2) H 9 0.00012 2.03846 107. RY*( 3) H 9 0.00010 1.87712 108. RY*( 4) H 9 0.00008 2.07341 109. RY*( 5) H 9 0.00003 2.69205 110. RY*( 1) H 10 0.00091 0.61395 111. RY*( 2) H 10 0.00015 1.99489 112. RY*( 3) H 10 0.00010 1.90206 113. RY*( 4) H 10 0.00008 2.07147 114. RY*( 5) H 10 0.00003 2.68397 115. BD*( 1) C 1 - N 2 0.00669 0.36635 116. BD*( 1) C 1 - H 8 0.00712 0.40183 117. BD*( 1) C 1 - H 9 0.02885 0.38210 118. BD*( 1) C 1 - H 10 0.01414 0.39597 119. BD*( 1) N 2 - C 3 0.00669 0.36635 120. BD*( 1) N 2 - H 7 0.01549 0.42040 121. BD*( 1) C 3 - H 4 0.00712 0.40183 122. BD*( 1) C 3 - H 5 0.01414 0.39597 123. BD*( 1) C 3 - H 6 0.02885 0.38210 ------------------------------- Total Lewis 25.83860 ( 99.3792%) Valence non-Lewis 0.12907 ( 0.4964%) Rydberg non-Lewis 0.03233 ( 0.1244%) ------------------------------- Total unit 1 26.00000 (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)\C2H7N1\ESSELMAN\23-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H7N dime thyl amine\\0,1\C\N,1,1.45712145\C,2,1.45712145,1,113.1399179\H,3,1.09 143498,2,109.7373083,1,176.5807397,0\H,3,1.09330151,2,109.3757457,1,-6 5.52677736,0\H,3,1.10304046,2,113.8661562,1,54.86323484,0\H,2,1.013688 614,1,109.6964766,3,122.839665,0\H,1,1.09143498,2,109.7373083,3,-176.5 807397,0\H,1,1.10304046,2,113.8661562,3,-54.86323484,0\H,1,1.09330151, 2,109.3757457,3,65.52677736,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -135.2124465\RMSD=5.266e-09\Dipole=0.1272491,0.3735004,-0.0840011\Quad rupole=-0.1947853,-0.1139654,0.3087507,-1.3904809,0.5891241,0.9178996\ PG=CS [SG(H1N1),X(C2H6)]\\@ The archive entry for this job was punched. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 27.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 09:18:25 2026.