Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/548185/Gau-16389.inp" -scrdir="/scratch/webmo-5066/548185/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16390. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Mar-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------- C4H5N pyrrole C2V ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.37565 B2 1.37814 B3 1.4254 B4 1.37814 B5 1.08042 B6 1.08178 B7 1.08178 B8 1.08042 B9 1.00805 A1 107.68225 A2 107.42479 A3 107.42479 A4 131.26729 A5 126.87238 A6 125.70283 A7 121.05046 A8 125.10704 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.375650 3 6 0 1.313030 0.000000 1.794243 4 6 0 2.132787 0.000000 0.628151 5 6 0 1.294437 0.000000 -0.465666 6 1 0 1.505485 0.000000 -1.525272 7 1 0 3.214056 0.000000 0.594826 8 1 0 1.647689 0.000000 2.822959 9 1 0 -0.925609 0.000000 1.932922 10 1 0 -0.824663 0.000000 -0.579734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.375650 0.000000 3 C 2.223366 1.378140 0.000000 4 C 2.223366 2.259986 1.425402 0.000000 5 C 1.375649 2.250780 2.259986 1.378140 0.000000 6 H 2.143114 3.268307 3.325089 2.242931 1.080419 7 H 3.268635 3.307544 2.247777 1.081783 2.193076 8 H 3.268635 2.193076 1.081783 2.247777 3.307544 9 H 2.143114 1.080419 2.242931 3.325089 3.268307 10 H 1.008048 2.122167 3.194605 3.194605 2.122167 6 7 8 9 10 6 H 0.000000 7 H 2.722872 0.000000 8 H 4.350555 2.723616 0.000000 9 H 4.227212 4.350555 2.722872 0.000000 10 H 2.514683 4.206049 4.206049 2.514683 0.000000 Stoichiometry C4H5N Framework group CS[SG(C4H5N)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.122497 0.000000 0.000000 2 6 0 -0.331353 1.125390 0.000000 3 6 0 0.983545 0.712701 0.000000 4 6 0 0.983545 -0.712701 0.000000 5 6 0 -0.331353 -1.125390 0.000000 6 1 0 -0.768084 -2.113606 0.000000 7 1 0 1.848943 -1.361808 0.000000 8 1 0 1.848943 1.361808 0.000000 9 1 0 -0.768084 2.113606 0.000000 10 1 0 -2.130545 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1340172 9.0004931 4.5333818 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7134056201 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 85 RedAO= T EigKep= 1.86D-03 NBF= 65 20 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=10351094. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -210.165890499 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.37344 -10.19682 -10.19680 -10.16052 -10.16008 Alpha occ. eigenvalues -- -0.96374 -0.76099 -0.70958 -0.58141 -0.55476 Alpha occ. eigenvalues -- -0.53575 -0.42105 -0.41494 -0.39351 -0.37997 Alpha occ. eigenvalues -- -0.36473 -0.23222 -0.20154 Alpha virt. eigenvalues -- 0.05093 0.07928 0.09686 0.14139 0.16481 Alpha virt. eigenvalues -- 0.17228 0.18326 0.24157 0.24556 0.34143 Alpha virt. eigenvalues -- 0.37236 0.45549 0.54427 0.55797 0.58191 Alpha virt. eigenvalues -- 0.60574 0.60909 0.61846 0.63404 0.63658 Alpha virt. eigenvalues -- 0.65167 0.69690 0.77708 0.81954 0.83378 Alpha virt. eigenvalues -- 0.86070 0.86561 0.91891 0.93061 0.94025 Alpha virt. eigenvalues -- 0.99122 1.14457 1.16659 1.25438 1.29367 Alpha virt. eigenvalues -- 1.34993 1.37443 1.40140 1.49910 1.50920 Alpha virt. eigenvalues -- 1.55503 1.55718 1.79886 1.88306 1.99894 Alpha virt. eigenvalues -- 2.01565 2.05261 2.11522 2.21840 2.24462 Alpha virt. eigenvalues -- 2.25873 2.26628 2.33602 2.34351 2.56153 Alpha virt. eigenvalues -- 2.60350 2.64028 2.69807 2.69866 2.97043 Alpha virt. eigenvalues -- 3.00903 3.02001 3.91269 4.12965 4.14058 Alpha virt. eigenvalues -- 4.34835 4.47819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.37344 -10.19682 -10.19680 -10.16052 -10.16008 1 1 N 1S 0.99262 0.00000 -0.00018 0.00007 0.00000 2 2S 0.03480 0.00000 0.00020 0.00021 0.00000 3 2PX -0.00010 0.00000 -0.00009 0.00011 0.00000 4 2PY 0.00000 -0.00019 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00448 0.00000 0.00016 -0.00287 0.00000 7 3PX -0.00011 0.00000 -0.00235 -0.00131 0.00000 8 3PY 0.00000 0.00015 0.00000 0.00000 0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00840 0.00000 -0.00046 0.00022 0.00000 11 4YY -0.00849 0.00000 -0.00074 0.00015 0.00000 12 4ZZ -0.00842 0.00000 0.00020 0.00014 0.00000 13 4XY 0.00000 -0.00036 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.70207 0.70184 -0.00619 0.00620 17 2S 0.00018 0.03503 0.03445 -0.00073 0.00064 18 2PX -0.00019 -0.00035 -0.00047 -0.00031 0.00015 19 2PY -0.00029 -0.00057 -0.00057 0.00006 -0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00047 -0.01119 -0.00618 0.00488 -0.00634 22 3PX 0.00027 -0.00238 0.00022 0.00169 -0.00194 23 3PY 0.00005 0.00279 -0.00136 -0.00187 0.00228 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00008 -0.00658 -0.00651 -0.00018 0.00026 26 4YY 0.00011 -0.00646 -0.00622 -0.00004 0.00017 27 4ZZ -0.00002 -0.00674 -0.00694 -0.00007 0.00006 28 4XY 0.00007 0.00001 0.00006 0.00002 -0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00588 0.00591 0.70187 -0.70212 32 2S 0.00003 -0.00011 -0.00003 0.03483 -0.03546 33 2PX 0.00005 0.00021 0.00029 -0.00014 0.00028 34 2PY 0.00001 -0.00004 -0.00012 0.00006 0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 0.00667 0.00151 -0.00811 0.01754 37 3PX 0.00008 -0.00330 -0.00046 0.00177 -0.00370 38 3PY 0.00001 -0.00041 0.00049 -0.00020 -0.00402 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 -0.00026 -0.00029 -0.00663 0.00628 41 4YY -0.00001 -0.00029 -0.00012 -0.00686 0.00624 42 4ZZ -0.00001 -0.00019 -0.00014 -0.00687 0.00663 43 4XY -0.00001 -0.00006 0.00003 0.00006 -0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00588 0.00591 0.70185 0.70213 47 2S 0.00003 0.00011 -0.00003 0.03483 0.03546 48 2PX 0.00005 -0.00021 0.00029 -0.00014 -0.00028 49 2PY -0.00001 -0.00004 0.00012 -0.00006 0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00009 -0.00667 0.00152 -0.00811 -0.01754 52 3PX 0.00008 0.00330 -0.00046 0.00177 0.00370 53 3PY -0.00001 -0.00041 -0.00049 0.00020 -0.00402 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00007 0.00026 -0.00029 -0.00663 -0.00628 56 4YY -0.00001 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0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00001 -0.00002 -0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 H 1S 0.00002 0.00000 0.00004 0.00000 0.00000 77 2S 0.00051 0.00008 0.00014 0.00000 0.00000 78 7 H 1S -0.00006 -0.00077 0.00381 0.00000 0.00000 79 2S 0.00011 -0.00095 0.00081 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 81 2S -0.00035 0.00007 0.00027 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05066 62 2S -0.01389 0.33126 63 2PX 0.00000 0.00000 0.40522 64 2PY 0.00000 0.00000 0.00000 0.38712 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38870 66 3S -0.02521 0.18366 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07523 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.04270 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.15710 70 4XX -0.00138 -0.00198 0.00000 0.00000 0.00000 71 4YY -0.00157 0.00197 0.00000 0.00000 0.00000 72 4ZZ -0.00087 -0.01235 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00223 0.03459 0.01639 0.08175 0.00000 77 2S -0.00146 0.01529 0.01079 0.05066 0.00000 78 7 H 1S 0.00000 -0.00019 -0.00054 0.00000 0.00000 79 2S 0.00024 -0.00387 -0.00859 -0.00003 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00022 0.00045 0.00018 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00014 0.00005 0.00059 0.00000 84 10 H 1S 0.00000 -0.00022 -0.00077 -0.00030 0.00000 85 2S 0.00005 -0.00110 -0.00683 -0.00165 0.00000 66 67 68 69 70 66 3S 0.23118 67 3PX 0.00000 0.04838 68 3PY 0.00000 0.00000 0.03495 69 3PZ 0.00000 0.00000 0.00000 0.20188 70 4XX -0.00184 0.00000 0.00000 0.00000 0.00089 71 4YY 0.00143 0.00000 0.00000 0.00000 -0.00023 72 4ZZ -0.00619 0.00000 0.00000 0.00000 0.00011 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.04728 0.00902 0.02901 0.00000 -0.00091 77 2S 0.04387 0.00879 0.01974 0.00000 -0.00175 78 7 H 1S -0.00427 -0.00340 0.00025 0.00000 0.00006 79 2S -0.02006 -0.01275 0.00082 0.00000 0.00028 80 8 H 1S 0.00017 0.00023 0.00002 0.00000 0.00000 81 2S 0.00266 0.00273 0.00039 0.00000 -0.00001 82 9 H 1S 0.00016 0.00003 0.00028 0.00000 0.00000 83 2S 0.00175 0.00023 0.00313 0.00000 0.00001 84 10 H 1S -0.00356 -0.00236 -0.00212 0.00000 0.00011 85 2S -0.00509 -0.00553 -0.00290 0.00000 0.00055 71 72 73 74 75 71 4YY 0.00183 72 4ZZ -0.00009 0.00110 73 4XY 0.00000 0.00000 0.00262 74 4XZ 0.00000 0.00000 0.00000 0.00111 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 76 6 H 1S 0.00405 -0.00072 0.00286 0.00000 0.00000 77 2S 0.00392 -0.00058 0.00061 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 79 2S 0.00002 0.00005 0.00011 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00005 0.00000 0.00001 0.00000 0.00000 85 2S -0.00058 0.00011 -0.00017 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21429 77 2S 0.10790 0.14566 78 7 H 1S 0.00000 -0.00028 0.21488 79 2S -0.00022 -0.00147 0.11262 0.15631 80 8 H 1S 0.00000 0.00000 0.00000 -0.00037 0.21488 81 2S 0.00000 -0.00014 -0.00037 -0.00275 0.11262 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00012 0.00000 -0.00014 -0.00028 84 10 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 85 2S -0.00033 -0.00187 0.00000 -0.00014 0.00000 81 82 83 84 85 81 2S 0.15631 82 9 H 1S -0.00022 0.21429 83 2S -0.00147 0.10790 0.14566 84 10 H 1S 0.00000 -0.00001 -0.00054 0.20790 85 2S -0.00014 -0.00033 -0.00187 0.06675 0.06558 Gross orbital populations: 1 1 1 N 1S 1.99156 2 2S 0.77598 3 2PX 0.81694 4 2PY 0.81753 5 2PZ 0.92340 6 3S 0.82968 7 3PX 0.36517 8 3PY 0.34958 9 3PZ 0.65531 10 4XX 0.02554 11 4YY 0.00116 12 4ZZ -0.02484 13 4XY 0.00868 14 4XZ 0.00242 15 4YZ 0.01042 16 2 C 1S 1.99161 17 2S 0.70694 18 2PX 0.73232 19 2PY 0.70057 20 2PZ 0.64189 21 3S 0.42305 22 3PX 0.17675 23 3PY 0.11887 24 3PZ 0.45726 25 4XX 0.00046 26 4YY 0.01551 27 4ZZ -0.02584 28 4XY 0.02083 29 4XZ 0.00913 30 4YZ 0.00500 31 3 C 1S 1.99178 32 2S 0.70227 33 2PX 0.74600 34 2PY 0.73339 35 2PZ 0.61351 36 3S 0.51703 37 3PX 0.19417 38 3PY 0.19749 39 3PZ 0.46772 40 4XX 0.01014 41 4YY 0.00358 42 4ZZ -0.02457 43 4XY 0.01238 44 4XZ 0.00443 45 4YZ 0.00529 46 4 C 1S 1.99178 47 2S 0.70227 48 2PX 0.74600 49 2PY 0.73339 50 2PZ 0.61351 51 3S 0.51703 52 3PX 0.19417 53 3PY 0.19749 54 3PZ 0.46772 55 4XX 0.01014 56 4YY 0.00358 57 4ZZ -0.02457 58 4XY 0.01238 59 4XZ 0.00443 60 4YZ 0.00529 61 5 C 1S 1.99161 62 2S 0.70694 63 2PX 0.73232 64 2PY 0.70057 65 2PZ 0.64189 66 3S 0.42305 67 3PX 0.17675 68 3PY 0.11887 69 3PZ 0.45726 70 4XX 0.00046 71 4YY 0.01551 72 4ZZ -0.02584 73 4XY 0.02083 74 4XZ 0.00913 75 4YZ 0.00500 76 6 H 1S 0.52971 77 2S 0.33202 78 7 H 1S 0.53038 79 2S 0.34899 80 8 H 1S 0.53038 81 2S 0.34899 82 9 H 1S 0.52971 83 2S 0.33202 84 10 H 1S 0.50889 85 2S 0.16245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.700955 0.372297 -0.062896 -0.062896 0.372297 -0.051842 2 C 0.372297 4.880752 0.582024 -0.038492 -0.122245 0.006326 3 C -0.062896 0.582024 4.866039 0.527613 -0.038492 0.004131 4 C -0.062896 -0.038492 0.527613 4.866039 0.582024 -0.038613 5 C 0.372297 -0.122245 -0.038492 0.582024 4.880751 0.370970 6 H -0.051842 0.006326 0.004131 -0.038613 0.370970 0.575745 7 H 0.005034 0.007012 -0.043398 0.371902 -0.051876 -0.001974 8 H 0.005034 -0.051876 0.371902 -0.043398 0.007012 -0.000143 9 H -0.051842 0.370970 -0.038613 0.004131 0.006326 -0.000123 10 H 0.322360 -0.032411 0.006298 0.006298 -0.032411 -0.002738 7 8 9 10 1 N 0.005034 0.005034 -0.051842 0.322360 2 C 0.007012 -0.051876 0.370970 -0.032411 3 C -0.043398 0.371902 -0.038613 0.006298 4 C 0.371902 -0.043398 0.004131 0.006298 5 C -0.051876 0.007012 0.006326 -0.032411 6 H -0.001974 -0.000143 -0.000123 -0.002738 7 H 0.596439 -0.003480 -0.000143 -0.000144 8 H -0.003480 0.596439 -0.001974 -0.000144 9 H -0.000143 -0.001974 0.575745 -0.002738 10 H -0.000144 -0.000144 -0.002738 0.406972 Mulliken charges: 1 1 N -0.548501 2 C 0.025642 3 C -0.174608 4 C -0.174608 5 C 0.025643 6 H 0.138261 7 H 0.120627 8 H 0.120627 9 H 0.138261 10 H 0.328658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.219844 2 C 0.163904 3 C -0.053982 4 C -0.053982 5 C 0.163904 Electronic spatial extent (au): = 304.9982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9102 Y= 0.0000 Z= 0.0000 Tot= 1.9102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1968 YY= -26.3863 ZZ= -32.8830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2919 YY= 1.1024 ZZ= -5.3943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5130 YYY= 0.0000 ZZZ= 0.0000 XYY= -2.6268 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.9552 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.8416 YYYY= -174.4547 ZZZZ= -33.4309 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.3955 XXZZ= -39.1192 YYZZ= -41.5881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.607134056201D+02 E-N=-8.089344456894D+02 KE= 2.081086205639D+02 Symmetry A' KE= 2.006368462412D+02 Symmetry A" KE= 7.471774322721D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.373438 21.955961 2 O -10.196816 15.880773 3 O -10.196803 15.879700 4 O -10.160519 15.875794 5 O -10.160076 15.884660 6 O -0.963737 1.833100 7 O -0.760990 1.652826 8 O -0.709585 1.658999 9 O -0.581406 1.475053 10 O -0.554764 1.479212 11 O -0.535753 1.189992 12 O -0.421047 1.408126 13 O -0.414941 1.411731 14 O -0.393506 1.201067 15 O -0.379975 1.360280 16 O -0.364735 1.372219 17 O -0.232221 1.345139 18 O -0.201538 1.189680 19 V 0.050932 1.608862 20 V 0.079278 1.054073 21 V 0.096858 1.431023 22 V 0.141387 1.140461 23 V 0.164806 1.043136 24 V 0.172281 1.130209 25 V 0.183258 1.096884 26 V 0.241567 1.698600 27 V 0.245556 1.486805 28 V 0.341434 1.416035 29 V 0.372364 1.341364 30 V 0.455491 2.144476 31 V 0.544267 1.495470 32 V 0.557971 2.029561 33 V 0.581908 2.582396 34 V 0.605737 2.010322 35 V 0.609093 2.351107 36 V 0.618461 2.164795 37 V 0.634040 2.137837 38 V 0.636584 2.403370 39 V 0.651665 2.126805 40 V 0.696900 2.249986 41 V 0.777083 2.726399 42 V 0.819537 2.479215 43 V 0.833777 2.581296 44 V 0.860704 2.902297 45 V 0.865611 3.026868 46 V 0.918908 2.690410 47 V 0.930614 2.543038 48 V 0.940247 2.654507 49 V 0.991217 2.301662 50 V 1.144569 2.406036 51 V 1.166591 2.265984 52 V 1.254383 2.326272 53 V 1.293667 2.365298 54 V 1.349931 2.506648 55 V 1.374430 2.523675 56 V 1.401398 2.518374 57 V 1.499104 2.796675 58 V 1.509199 2.528347 59 V 1.555034 2.757465 60 V 1.557179 2.758711 61 V 1.798858 3.046192 62 V 1.883055 3.256872 63 V 1.998938 3.523136 64 V 2.015654 3.548982 65 V 2.052613 3.764145 66 V 2.115219 3.740696 67 V 2.218396 3.424080 68 V 2.244623 3.442233 69 V 2.258730 3.588537 70 V 2.266282 3.768850 71 V 2.336024 3.551020 72 V 2.343509 3.577402 73 V 2.561533 3.800405 74 V 2.603505 4.336896 75 V 2.640278 4.295322 76 V 2.698070 4.605339 77 V 2.698665 4.529034 78 V 2.970434 4.913236 79 V 3.009031 4.559762 80 V 3.020005 4.585887 81 V 3.912691 10.279011 82 V 4.129647 10.185196 83 V 4.140581 10.152835 84 V 4.348347 10.070218 85 V 4.478188 10.212768 Total kinetic energy from orbitals= 2.081086205639D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-5066/548185/Gau-16390.EIn" output file "/scratch/webmo-5066/548185/Gau-16390.EOu" message file "/scratch/webmo-5066/548185/Gau-16390.EMs" fchk file "/scratch/webmo-5066/548185/Gau-16390.EFC" mat. el file "/scratch/webmo-5066/548185/Gau-16390.EUF" Writing Wrt12E file "/scratch/webmo-5066/548185/Gau-16390.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3655 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2015 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H5N pyrrole C2V NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99937 -14.20403 2 N 1 s Val( 2s) 1.24580 -0.52056 3 N 1 s Ryd( 3s) 0.00025 1.66625 4 N 1 s Ryd( 4s) 0.00005 3.61904 5 N 1 px Val( 2p) 1.40151 -0.24296 6 N 1 px Ryd( 3p) 0.00343 1.37239 7 N 1 py Val( 2p) 1.30407 -0.22773 8 N 1 py Ryd( 3p) 0.00200 0.94914 9 N 1 pz Val( 2p) 1.59245 -0.24206 10 N 1 pz Ryd( 3p) 0.00144 0.76468 11 N 1 dxy Ryd( 3d) 0.00092 2.44062 12 N 1 dxz Ryd( 3d) 0.00042 1.77009 13 N 1 dyz Ryd( 3d) 0.00105 1.87969 14 N 1 dx2y2 Ryd( 3d) 0.00120 2.30816 15 N 1 dz2 Ryd( 3d) 0.00135 2.20331 16 C 2 s Cor( 1s) 1.99913 -10.06269 17 C 2 s Val( 2s) 0.93398 -0.15573 18 C 2 s Ryd( 3s) 0.00124 0.91441 19 C 2 s Ryd( 4s) 0.00009 4.16475 20 C 2 px Val( 2p) 0.99826 -0.02486 21 C 2 px Ryd( 3p) 0.00551 0.67400 22 C 2 py Val( 2p) 1.03139 -0.01798 23 C 2 py Ryd( 3p) 0.00416 0.95320 24 C 2 pz Val( 2p) 1.09744 -0.09861 25 C 2 pz Ryd( 3p) 0.00285 0.60316 26 C 2 dxy Ryd( 3d) 0.00156 2.40317 27 C 2 dxz Ryd( 3d) 0.00094 1.94220 28 C 2 dyz Ryd( 3d) 0.00064 1.88558 29 C 2 dx2y2 Ryd( 3d) 0.00084 2.35014 30 C 2 dz2 Ryd( 3d) 0.00079 2.27123 31 C 3 s Cor( 1s) 1.99908 -10.01790 32 C 3 s Val( 2s) 0.96878 -0.14956 33 C 3 s Ryd( 3s) 0.00053 1.14047 34 C 3 s Ryd( 4s) 0.00005 4.15170 35 C 3 px Val( 2p) 1.14890 -0.03086 36 C 3 px Ryd( 3p) 0.00424 0.93342 37 C 3 py Val( 2p) 1.09676 -0.02358 38 C 3 py Ryd( 3p) 0.00373 0.82746 39 C 3 pz Val( 2p) 1.09814 -0.07972 40 C 3 pz Ryd( 3p) 0.00115 0.63405 41 C 3 dxy Ryd( 3d) 0.00095 2.32066 42 C 3 dxz Ryd( 3d) 0.00062 1.89226 43 C 3 dyz Ryd( 3d) 0.00054 1.90204 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.41270 45 C 3 dz2 Ryd( 3d) 0.00080 2.27380 46 C 4 s Cor( 1s) 1.99908 -10.01790 47 C 4 s Val( 2s) 0.96878 -0.14956 48 C 4 s Ryd( 3s) 0.00053 1.14047 49 C 4 s Ryd( 4s) 0.00005 4.15170 50 C 4 px Val( 2p) 1.14890 -0.03086 51 C 4 px Ryd( 3p) 0.00424 0.93342 52 C 4 py Val( 2p) 1.09676 -0.02358 53 C 4 py Ryd( 3p) 0.00373 0.82746 54 C 4 pz Val( 2p) 1.09814 -0.07972 55 C 4 pz Ryd( 3p) 0.00115 0.63405 56 C 4 dxy Ryd( 3d) 0.00095 2.32066 57 C 4 dxz Ryd( 3d) 0.00062 1.89226 58 C 4 dyz Ryd( 3d) 0.00054 1.90204 59 C 4 dx2y2 Ryd( 3d) 0.00077 2.41270 60 C 4 dz2 Ryd( 3d) 0.00080 2.27380 61 C 5 s Cor( 1s) 1.99913 -10.06269 62 C 5 s Val( 2s) 0.93398 -0.15573 63 C 5 s Ryd( 3s) 0.00124 0.91441 64 C 5 s Ryd( 4s) 0.00009 4.16475 65 C 5 px Val( 2p) 0.99826 -0.02486 66 C 5 px Ryd( 3p) 0.00551 0.67400 67 C 5 py Val( 2p) 1.03139 -0.01798 68 C 5 py Ryd( 3p) 0.00416 0.95320 69 C 5 pz Val( 2p) 1.09744 -0.09861 70 C 5 pz Ryd( 3p) 0.00285 0.60316 71 C 5 dxy Ryd( 3d) 0.00156 2.40317 72 C 5 dxz Ryd( 3d) 0.00094 1.94220 73 C 5 dyz Ryd( 3d) 0.00064 1.88558 74 C 5 dx2y2 Ryd( 3d) 0.00084 2.35014 75 C 5 dz2 Ryd( 3d) 0.00079 2.27123 76 H 6 s Val( 1s) 0.77114 0.09169 77 H 6 s Ryd( 2s) 0.00056 0.55515 78 H 7 s Val( 1s) 0.76047 0.11534 79 H 7 s Ryd( 2s) 0.00045 0.57663 80 H 8 s Val( 1s) 0.76047 0.11534 81 H 8 s Ryd( 2s) 0.00045 0.57663 82 H 9 s Val( 1s) 0.77114 0.09169 83 H 9 s Ryd( 2s) 0.00056 0.55515 84 H 10 s Val( 1s) 0.57038 0.13625 85 H 10 s Ryd( 2s) 0.00135 0.53834 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.55528 1.99937 5.54383 0.01208 7.55528 C 2 -0.07882 1.99913 4.06107 0.01863 6.07882 C 3 -0.32505 1.99908 4.31259 0.01339 6.32505 C 4 -0.32505 1.99908 4.31259 0.01339 6.32505 C 5 -0.07882 1.99913 4.06107 0.01863 6.07882 H 6 0.22830 0.00000 0.77114 0.00056 0.77170 H 7 0.23908 0.00000 0.76047 0.00045 0.76092 H 8 0.23908 0.00000 0.76047 0.00045 0.76092 H 9 0.22830 0.00000 0.77114 0.00056 0.77170 H 10 0.42827 0.00000 0.57038 0.00135 0.57173 ==================================================================== * Total * 0.00000 9.99578 25.92473 0.07949 36.00000 Natural Population --------------------------------------------------------- Core 9.99578 ( 99.9578% of 10) Valence 25.92473 ( 99.7105% of 26) Natural Minimal Basis 35.92051 ( 99.7792% of 36) Natural Rydberg Basis 0.07949 ( 0.2208% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.25)2p( 4.30)3p( 0.01) C 2 [core]2s( 0.93)2p( 3.13)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.34)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.34)3p( 0.01) C 5 [core]2s( 0.93)2p( 3.13)3p( 0.01) H 6 1s( 0.77) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.77) H 10 1s( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.95200 2.04800 5 11 0 2 2 2 2 2 1.85 35.14847 0.85153 5 12 0 1 1 2 3 2 1.70 35.14847 0.85153 5 12 0 1 1 2 4 2 1.67 35.14847 0.85153 5 12 0 1 1 2 5 2 1.59 35.14847 0.85153 5 12 0 1 0 2 6 2 1.85 35.14847 0.85153 5 12 0 1 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 9.99578 ( 99.958% of 10) Valence Lewis 25.15268 ( 96.741% of 26) ================== ============================= Total Lewis 35.14847 ( 97.635% of 36) ----------------------------------------------------- Valence non-Lewis 0.80846 ( 2.246% of 36) Rydberg non-Lewis 0.04308 ( 0.120% of 36) ================== ============================= Total non-Lewis 0.85153 ( 2.365% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99937) CR ( 1) N 1 s(100.00%) 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 0.0000 0.0000 2. (1.99913) CR ( 1) C 2 s(100.00%) 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 0.0000 0.0000 3. (1.99908) CR ( 1) C 3 s(100.00%) 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 0.0000 0.0000 4. (1.99908) CR ( 1) C 4 s(100.00%) 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 0.0000 0.0000 5. (1.99913) CR ( 1) C 5 s(100.00%) 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 0.0000 0.0000 6. (1.59281) LP ( 1) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0113 0.0000 0.0098 0.0000 0.0000 0.0000 7. (1.98753) BD ( 1) N 1- C 2 ( 63.11%) 0.7944* N 1 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5962 0.0006 -0.0019 0.3788 -0.0255 0.7066 0.0193 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0050 -0.0196 ( 36.89%) 0.6074* C 2 s( 27.40%)p 2.64( 72.46%)d 0.00( 0.14%) 0.0000 0.5228 -0.0258 -0.0008 -0.5447 -0.0622 -0.6510 -0.0174 0.0000 0.0000 0.0287 0.0000 0.0000 -0.0085 -0.0216 8. (1.98753) BD ( 1) N 1- C 5 ( 63.11%) 0.7944* N 1 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5962 0.0006 -0.0019 0.3788 -0.0255 -0.7066 -0.0193 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0050 -0.0196 ( 36.89%) 0.6074* C 5 s( 27.40%)p 2.64( 72.46%)d 0.00( 0.14%) 0.0000 0.5228 -0.0258 -0.0008 -0.5447 -0.0622 0.6510 0.0174 0.0000 0.0000 -0.0287 0.0000 0.0000 -0.0085 -0.0216 9. (1.99211) BD ( 1) N 1- H 10 ( 71.91%) 0.8480* N 1 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.07%) 0.0000 0.5356 -0.0022 0.0034 -0.8440 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0168 ( 28.09%) 0.5300* H 10 s(100.00%) 1.0000 -0.0046 10. (1.98012) BD ( 1) C 2- C 3 ( 50.22%) 0.7086* C 2 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6208 -0.0008 -0.0037 0.7687 0.0156 -0.1473 0.0330 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0140 -0.0149 ( 49.78%) 0.7056* C 3 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0109 -0.0005 -0.7410 -0.0074 0.3269 0.0415 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0186 -0.0176 11. (1.85635) BD ( 2) C 2- C 3 ( 49.99%) 0.7070* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0308 0.0000 0.0189 -0.0142 0.0000 0.0000 ( 50.01%) 0.7072* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0215 0.0000 -0.0255 -0.0003 0.0000 0.0000 12. (1.98722) BD ( 1) C 2- H 9 ( 61.59%) 0.7848* C 2 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) 0.0000 0.5831 0.0128 0.0036 -0.3290 0.0091 0.7421 -0.0057 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0130 -0.0141 ( 38.41%) 0.6198* H 9 s(100.00%) 1.0000 0.0012 13. (1.97451) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.61%)p 1.97( 66.32%)d 0.00( 0.06%) 0.0000 0.5798 -0.0012 -0.0018 0.1002 0.0391 -0.8072 -0.0080 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0181 -0.0170 ( 50.00%) 0.7071* C 4 s( 33.61%)p 1.97( 66.32%)d 0.00( 0.06%) 0.0000 0.5798 -0.0012 -0.0018 0.1002 0.0391 0.8072 0.0080 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0181 -0.0170 14. (1.98540) BD ( 1) C 3- H 8 ( 62.06%) 0.7878* C 3 s( 32.10%)p 2.11( 67.83%)d 0.00( 0.07%) 0.0000 0.5665 0.0090 0.0018 0.6625 -0.0027 0.4893 -0.0050 0.0000 0.0000 0.0206 0.0000 0.0000 0.0053 -0.0147 ( 37.94%) 0.6160* H 8 s(100.00%) 1.0000 0.0005 15. (1.98012) BD ( 1) C 4- C 5 ( 49.78%) 0.7056* C 4 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0109 -0.0005 -0.7410 -0.0074 -0.3269 -0.0415 0.0000 0.0000 0.0093 0.0000 0.0000 0.0186 -0.0176 ( 50.22%) 0.7086* C 5 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6208 -0.0008 -0.0037 0.7687 0.0156 0.1473 -0.0330 0.0000 0.0000 0.0149 0.0000 0.0000 0.0140 -0.0149 16. (1.85635) BD ( 2) C 4- C 5 ( 50.01%) 0.7072* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0215 0.0000 -0.0255 0.0003 0.0000 0.0000 ( 49.99%) 0.7070* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0308 0.0000 0.0189 0.0142 0.0000 0.0000 17. (1.98540) BD ( 1) C 4- H 7 ( 62.06%) 0.7878* C 4 s( 32.10%)p 2.11( 67.83%)d 0.00( 0.07%) 0.0000 0.5665 0.0090 0.0018 0.6625 -0.0027 -0.4893 0.0050 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0053 -0.0147 ( 37.94%) 0.6160* H 7 s(100.00%) 1.0000 0.0005 18. (1.98722) BD ( 1) C 5- H 6 ( 61.59%) 0.7848* C 5 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) 0.0000 0.5831 0.0128 0.0036 -0.3290 0.0091 -0.7421 0.0057 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0130 -0.0141 ( 38.41%) 0.6198* H 6 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01526) BD*( 1) N 1- C 2 ( 36.89%) 0.6074* N 1 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 -0.5962 -0.0006 0.0019 -0.3788 0.0255 -0.7066 -0.0193 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0050 0.0196 ( 63.11%) -0.7944* C 2 s( 27.40%)p 2.64( 72.46%)d 0.00( 0.14%) 0.0000 -0.5228 0.0258 0.0008 0.5447 0.0622 0.6510 0.0174 0.0000 0.0000 -0.0287 0.0000 0.0000 0.0085 0.0216 20. (0.01526) BD*( 1) N 1- C 5 ( 36.89%) 0.6074* N 1 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 -0.5962 -0.0006 0.0019 -0.3788 0.0255 0.7066 0.0193 0.0000 0.0000 0.0177 0.0000 0.0000 0.0050 0.0196 ( 63.11%) -0.7944* C 5 s( 27.40%)p 2.64( 72.46%)d 0.00( 0.14%) 0.0000 -0.5228 0.0258 0.0008 0.5447 0.0622 -0.6510 -0.0174 0.0000 0.0000 0.0287 0.0000 0.0000 0.0085 0.0216 21. (0.01498) BD*( 1) N 1- H 10 ( 28.09%) 0.5300* N 1 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.07%) 0.0000 -0.5356 0.0022 -0.0034 0.8440 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0168 ( 71.91%) -0.8480* H 10 s(100.00%) -1.0000 0.0046 22. (0.01025) BD*( 1) C 2- C 3 ( 49.78%) 0.7056* C 2 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 0.6208 -0.0008 -0.0037 0.7687 0.0156 -0.1473 0.0330 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0140 -0.0149 ( 50.22%) -0.7086* C 3 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0109 -0.0005 -0.7410 -0.0074 0.3269 0.0415 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0186 -0.0176 23. (0.34158) BD*( 2) C 2- C 3 ( 50.01%) 0.7072* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0308 0.0000 0.0189 -0.0142 0.0000 0.0000 ( 49.99%) -0.7070* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0215 0.0000 -0.0255 -0.0003 0.0000 0.0000 24. (0.01267) BD*( 1) C 2- H 9 ( 38.41%) 0.6198* C 2 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) 0.0000 -0.5831 -0.0128 -0.0036 0.3290 -0.0091 -0.7421 0.0057 0.0000 0.0000 0.0192 0.0000 0.0000 0.0130 0.0141 ( 61.59%) -0.7848* H 9 s(100.00%) -1.0000 -0.0012 25. (0.01082) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.61%)p 1.97( 66.32%)d 0.00( 0.06%) 0.0000 0.5798 -0.0012 -0.0018 0.1002 0.0391 -0.8072 -0.0080 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0181 -0.0170 ( 50.00%) -0.7071* C 4 s( 33.61%)p 1.97( 66.32%)d 0.00( 0.06%) 0.0000 0.5798 -0.0012 -0.0018 0.1002 0.0391 0.8072 0.0080 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0181 -0.0170 26. (0.01157) BD*( 1) C 3- H 8 ( 37.94%) 0.6160* C 3 s( 32.10%)p 2.11( 67.83%)d 0.00( 0.07%) 0.0000 -0.5665 -0.0090 -0.0018 -0.6625 0.0027 -0.4893 0.0050 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0053 0.0147 ( 62.06%) -0.7878* H 8 s(100.00%) -1.0000 -0.0005 27. (0.01025) BD*( 1) C 4- C 5 ( 50.22%) 0.7086* C 4 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 -0.5844 0.0109 0.0005 0.7410 0.0074 0.3269 0.0415 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0186 0.0176 ( 49.78%) -0.7056* C 5 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 0.0000 -0.6208 0.0008 0.0037 -0.7687 -0.0156 -0.1473 0.0330 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0140 0.0149 28. (0.34158) BD*( 2) C 4- C 5 ( 49.99%) 0.7070* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0215 0.0000 0.0255 -0.0003 0.0000 0.0000 ( 50.01%) -0.7072* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0308 0.0000 -0.0189 -0.0142 0.0000 0.0000 29. (0.01157) BD*( 1) C 4- H 7 ( 37.94%) 0.6160* C 4 s( 32.10%)p 2.11( 67.83%)d 0.00( 0.07%) 0.0000 -0.5665 -0.0090 -0.0018 -0.6625 0.0027 0.4893 -0.0050 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0053 0.0147 ( 62.06%) -0.7878* H 7 s(100.00%) -1.0000 -0.0005 30. (0.01267) BD*( 1) C 5- H 6 ( 38.41%) 0.6198* C 5 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) 0.0000 -0.5831 -0.0128 -0.0036 0.3290 -0.0091 0.7421 -0.0057 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0130 0.0141 ( 61.59%) -0.7848* H 6 s(100.00%) -1.0000 -0.0012 31. (0.00243) RY ( 1) N 1 s( 0.09%)p99.99( 79.45%)d99.99( 20.46%) 0.0000 0.0236 -0.0137 0.0142 0.0243 0.8910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4438 -0.0873 32. (0.00150) RY ( 2) N 1 s( 0.00%)p 1.00( 82.06%)d 0.22( 17.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9058 0.0000 0.4236 0.0000 0.0000 0.0000 33. (0.00110) RY ( 3) N 1 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.9772 0.0000 0.0000 -0.2114 0.0000 0.0000 0.0000 0.0000 34. (0.00105) RY ( 4) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 35. (0.00028) RY ( 5) N 1 s( 83.25%)p 0.03( 2.22%)d 0.17( 14.53%) 0.0000 0.0168 0.9101 0.0622 -0.0039 0.1490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2115 0.3171 36. (0.00007) RY ( 6) N 1 s( 0.00%)p 1.00( 4.53%)d21.07( 95.47%) 37. (0.00004) RY ( 7) N 1 s( 14.37%)p 1.10( 15.86%)d 4.85( 69.77%) 38. (0.00002) RY ( 8) N 1 s( 82.05%)p 0.01( 0.43%)d 0.21( 17.52%) 39. (0.00001) RY ( 9) N 1 s( 20.45%)p 0.10( 1.98%)d 3.79( 77.57%) 40. (0.00000) RY (10) N 1 s( 0.00%)p 1.00( 17.95%)d 4.57( 82.05%) 41. (0.00408) RY ( 1) C 2 s( 2.65%)p31.63( 83.89%)d 5.07( 13.45%) 0.0000 -0.0108 0.1625 -0.0030 -0.0056 -0.5510 0.0275 0.7311 0.0000 0.0000 0.2341 0.0000 0.0000 0.2772 0.0537 42. (0.00222) RY ( 2) C 2 s( 0.00%)p 1.00( 72.12%)d 0.39( 27.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.8488 0.0000 -0.3623 -0.3841 0.0000 0.0000 43. (0.00194) RY ( 3) C 2 s( 2.70%)p35.31( 95.46%)d 0.68( 1.84%) 0.0000 0.0136 0.1639 -0.0010 -0.0545 0.8175 -0.0391 0.5308 0.0000 0.0000 0.1212 0.0000 0.0000 0.0190 0.0578 44. (0.00091) RY ( 4) C 2 s( 0.00%)p 1.00( 17.94%)d 4.57( 82.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.4235 0.0000 0.9019 0.0852 0.0000 0.0000 45. (0.00047) RY ( 5) C 2 s( 90.75%)p 0.03( 2.69%)d 0.07( 6.56%) 0.0000 0.0066 0.9398 -0.1554 -0.0028 -0.0674 -0.0284 -0.1466 0.0000 0.0000 -0.1994 0.0000 0.0000 -0.1428 0.0741 46. (0.00018) RY ( 6) C 2 s( 3.98%)p 0.25( 1.00%)d23.90( 95.02%) 0.0000 0.0035 -0.0555 0.1915 -0.0318 0.0449 -0.0237 0.0803 0.0000 0.0000 -0.7857 0.0000 0.0000 0.5362 0.2130 47. (0.00006) RY ( 7) C 2 s( 72.10%)p 0.04( 2.65%)d 0.35( 25.25%) 48. (0.00002) RY ( 8) C 2 s( 2.93%)p 2.47( 7.24%)d30.70( 89.84%) 49. (0.00000) RY ( 9) C 2 s( 24.93%)p 0.29( 7.31%)d 2.72( 67.76%) 50. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 51. (0.00339) RY ( 1) C 3 s( 5.61%)p15.10( 84.70%)d 1.73( 9.69%) 0.0000 -0.0154 0.2361 -0.0107 0.0077 0.8519 0.0265 0.3471 0.0000 0.0000 -0.2980 0.0000 0.0000 -0.0656 0.0614 52. (0.00178) RY ( 2) C 3 s( 0.11%)p99.99( 99.20%)d 6.59( 0.69%) 0.0000 0.0083 0.0265 -0.0168 -0.0356 0.3883 0.0282 -0.9161 0.0000 0.0000 0.0510 0.0000 0.0000 0.0659 0.0000 53. (0.00071) RY ( 3) C 3 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.4012 0.0000 -0.3343 0.8526 0.0000 0.0000 54. (0.00056) RY ( 4) C 3 s( 0.00%)p 1.00( 70.35%)d 0.42( 29.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.8387 0.0000 -0.5082 0.1955 0.0000 0.0000 55. (0.00014) RY ( 5) C 3 s( 82.59%)p 0.02( 1.76%)d 0.19( 15.65%) 0.0000 0.0050 0.9006 -0.1213 -0.0204 -0.1307 -0.0062 -0.0102 0.0000 0.0000 0.3703 0.0000 0.0000 -0.0610 0.1250 56. (0.00007) RY ( 6) C 3 s( 26.32%)p 0.20( 5.20%)d 2.60( 68.48%) 57. (0.00004) RY ( 7) C 3 s( 36.00%)p 0.03( 1.09%)d 1.75( 62.91%) 58. (0.00002) RY ( 8) C 3 s( 30.36%)p 0.13( 3.85%)d 2.17( 65.79%) 59. (0.00000) RY ( 9) C 3 s( 19.13%)p 0.22( 4.28%)d 4.00( 76.59%) 60. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 13.59%)d 6.36( 86.41%) 61. (0.00339) RY ( 1) C 4 s( 5.61%)p15.10( 84.70%)d 1.73( 9.69%) 0.0000 -0.0154 0.2361 -0.0107 0.0077 0.8519 -0.0265 -0.3471 0.0000 0.0000 0.2980 0.0000 0.0000 -0.0656 0.0614 62. (0.00178) RY ( 2) C 4 s( 0.11%)p99.99( 99.20%)d 6.59( 0.69%) 0.0000 0.0083 0.0265 -0.0168 -0.0356 0.3883 -0.0282 0.9161 0.0000 0.0000 -0.0510 0.0000 0.0000 0.0659 0.0000 63. (0.00071) RY ( 3) C 4 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.4012 0.0000 0.3343 0.8526 0.0000 0.0000 64. (0.00056) RY ( 4) C 4 s( 0.00%)p 1.00( 70.35%)d 0.42( 29.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.8387 0.0000 -0.5082 -0.1955 0.0000 0.0000 65. (0.00014) RY ( 5) C 4 s( 82.59%)p 0.02( 1.76%)d 0.19( 15.65%) 0.0000 0.0050 0.9006 -0.1213 -0.0204 -0.1307 0.0062 0.0102 0.0000 0.0000 -0.3703 0.0000 0.0000 -0.0610 0.1250 66. (0.00007) RY ( 6) C 4 s( 26.32%)p 0.20( 5.20%)d 2.60( 68.48%) 67. (0.00004) RY ( 7) C 4 s( 36.00%)p 0.03( 1.09%)d 1.75( 62.91%) 68. (0.00002) RY ( 8) C 4 s( 30.36%)p 0.13( 3.85%)d 2.17( 65.79%) 69. (0.00000) RY ( 9) C 4 s( 19.13%)p 0.22( 4.28%)d 4.00( 76.59%) 70. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 13.59%)d 6.36( 86.41%) 71. (0.00408) RY ( 1) C 5 s( 2.65%)p31.63( 83.89%)d 5.07( 13.45%) 0.0000 -0.0108 0.1625 -0.0030 -0.0056 -0.5510 -0.0275 -0.7311 0.0000 0.0000 -0.2341 0.0000 0.0000 0.2772 0.0537 72. (0.00222) RY ( 2) C 5 s( 0.00%)p 1.00( 72.12%)d 0.39( 27.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.8488 0.0000 -0.3623 0.3841 0.0000 0.0000 73. (0.00194) RY ( 3) C 5 s( 2.70%)p35.31( 95.46%)d 0.68( 1.84%) 0.0000 0.0136 0.1639 -0.0010 -0.0545 0.8175 0.0391 -0.5308 0.0000 0.0000 -0.1212 0.0000 0.0000 0.0190 0.0578 74. (0.00091) RY ( 4) C 5 s( 0.00%)p 1.00( 17.94%)d 4.57( 82.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.4235 0.0000 0.9019 -0.0852 0.0000 0.0000 75. (0.00047) RY ( 5) C 5 s( 90.75%)p 0.03( 2.69%)d 0.07( 6.56%) 0.0000 0.0066 0.9398 -0.1554 -0.0028 -0.0674 0.0284 0.1466 0.0000 0.0000 0.1994 0.0000 0.0000 -0.1428 0.0741 76. (0.00018) RY ( 6) C 5 s( 3.98%)p 0.25( 1.00%)d23.90( 95.02%) 0.0000 0.0035 -0.0555 0.1915 -0.0318 0.0449 0.0237 -0.0803 0.0000 0.0000 0.7857 0.0000 0.0000 0.5362 0.2130 77. (0.00006) RY ( 7) C 5 s( 72.10%)p 0.04( 2.65%)d 0.35( 25.25%) 78. (0.00002) RY ( 8) C 5 s( 2.93%)p 2.47( 7.24%)d30.70( 89.84%) 79. (0.00000) RY ( 9) C 5 s( 24.93%)p 0.29( 7.31%)d 2.72( 67.76%) 80. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 10.00%)d 9.00( 90.00%) 81. (0.00056) RY ( 1) H 6 s(100.00%) -0.0012 1.0000 82. (0.00045) RY ( 1) H 7 s(100.00%) -0.0005 1.0000 83. (0.00045) RY ( 1) H 8 s(100.00%) -0.0005 1.0000 84. (0.00056) RY ( 1) H 9 s(100.00%) -0.0012 1.0000 85. (0.00137) RY ( 1) H 10 s(100.00%) 0.0046 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1) N 1 -- -- 0.1 0.0 -- -- -- -- 7. BD ( 1) N 1- C 2 90.0 54.9 90.0 61.1 6.2 90.0 230.8 4.1 8. BD ( 1) N 1- C 5 90.0 305.1 90.0 298.9 6.2 90.0 129.2 4.1 10. BD ( 1) C 2- C 3 90.0 342.6 90.0 347.4 4.8 90.0 157.8 4.8 11. BD ( 2) C 2- C 3 90.0 342.6 0.8 331.7 89.2 0.9 172.5 89.1 13. BD ( 1) C 3- C 4 90.0 270.0 90.0 275.3 5.3 90.0 84.7 5.3 15. BD ( 1) C 4- C 5 90.0 197.4 90.0 202.2 4.8 90.0 12.6 4.8 16. BD ( 2) C 4- C 5 90.0 197.4 0.9 187.5 89.1 0.8 28.3 89.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 1. CR ( 1) N 1 43. RY ( 3) C 2 2.09 14.84 0.157 1. CR ( 1) N 1 73. RY ( 3) C 5 2.09 14.84 0.157 2. CR ( 1) C 2 20. BD*( 1) N 1- C 5 0.82 10.54 0.083 2. CR ( 1) C 2 21. BD*( 1) N 1- H 10 1.03 10.52 0.093 2. CR ( 1) C 2 22. BD*( 1) C 2- C 3 0.95 10.67 0.090 2. CR ( 1) C 2 26. BD*( 1) C 3- H 8 1.02 10.56 0.092 2. CR ( 1) C 2 33. RY ( 3) N 1 0.54 11.14 0.069 2. CR ( 1) C 2 51. RY ( 1) C 3 0.97 11.34 0.094 2. CR ( 1) C 2 52. RY ( 2) C 3 1.25 10.77 0.104 3. CR ( 1) C 3 22. BD*( 1) C 2- C 3 0.60 10.63 0.071 3. CR ( 1) C 3 24. BD*( 1) C 2- H 9 1.31 10.50 0.105 3. CR ( 1) C 3 29. BD*( 1) C 4- H 7 0.95 10.52 0.089 3. CR ( 1) C 3 41. RY ( 1) C 2 0.86 11.25 0.088 3. CR ( 1) C 3 43. RY ( 3) C 2 0.73 10.65 0.079 3. CR ( 1) C 3 62. RY ( 2) C 4 1.43 10.72 0.111 4. CR ( 1) C 4 26. BD*( 1) C 3- H 8 0.95 10.52 0.089 4. CR ( 1) C 4 27. BD*( 1) C 4- C 5 0.60 10.63 0.071 4. CR ( 1) C 4 30. BD*( 1) C 5- H 6 1.31 10.50 0.105 4. CR ( 1) C 4 52. RY ( 2) C 3 1.43 10.72 0.111 4. CR ( 1) C 4 71. RY ( 1) C 5 0.86 11.25 0.088 4. CR ( 1) C 4 73. RY ( 3) C 5 0.73 10.65 0.079 5. CR ( 1) C 5 19. BD*( 1) N 1- C 2 0.82 10.54 0.083 5. CR ( 1) C 5 21. BD*( 1) N 1- H 10 1.03 10.52 0.093 5. CR ( 1) C 5 27. BD*( 1) C 4- C 5 0.95 10.67 0.090 5. CR ( 1) C 5 29. BD*( 1) C 4- H 7 1.02 10.56 0.092 5. CR ( 1) C 5 33. RY ( 3) N 1 0.54 11.14 0.069 5. CR ( 1) C 5 61. RY ( 1) C 4 0.97 11.34 0.094 5. CR ( 1) C 5 62. RY ( 2) C 4 1.25 10.77 0.104 6. LP ( 1) N 1 23. BD*( 2) C 2- C 3 36.42 0.29 0.092 6. LP ( 1) N 1 28. BD*( 2) C 4- C 5 36.42 0.29 0.092 6. LP ( 1) N 1 32. RY ( 2) N 1 1.46 1.13 0.036 6. LP ( 1) N 1 42. RY ( 2) C 2 4.30 1.20 0.064 6. LP ( 1) N 1 72. RY ( 2) C 5 4.30 1.20 0.064 7. BD ( 1) N 1- C 2 20. BD*( 1) N 1- C 5 1.65 1.26 0.041 7. BD ( 1) N 1- C 2 21. BD*( 1) N 1- H 10 0.89 1.23 0.030 7. BD ( 1) N 1- C 2 22. BD*( 1) C 2- C 3 1.10 1.39 0.035 7. BD ( 1) N 1- C 2 26. BD*( 1) C 3- H 8 2.92 1.28 0.055 7. BD ( 1) N 1- C 2 30. BD*( 1) C 5- H 6 2.47 1.26 0.050 7. BD ( 1) N 1- C 2 52. RY ( 2) C 3 1.13 1.48 0.037 7. BD ( 1) N 1- C 2 71. RY ( 1) C 5 1.10 2.01 0.042 7. BD ( 1) N 1- C 2 73. RY ( 3) C 5 0.97 1.41 0.033 8. BD ( 1) N 1- C 5 19. BD*( 1) N 1- C 2 1.65 1.26 0.041 8. BD ( 1) N 1- C 5 21. BD*( 1) N 1- H 10 0.89 1.23 0.030 8. BD ( 1) N 1- C 5 24. BD*( 1) C 2- H 9 2.47 1.26 0.050 8. BD ( 1) N 1- C 5 27. BD*( 1) C 4- C 5 1.10 1.39 0.035 8. BD ( 1) N 1- C 5 29. BD*( 1) C 4- H 7 2.92 1.28 0.055 8. BD ( 1) N 1- C 5 41. RY ( 1) C 2 1.10 2.01 0.042 8. BD ( 1) N 1- C 5 43. RY ( 3) C 2 0.97 1.41 0.033 8. BD ( 1) N 1- C 5 62. RY ( 2) C 4 1.13 1.48 0.037 9. BD ( 1) N 1- H 10 22. BD*( 1) C 2- C 3 1.38 1.29 0.038 9. BD ( 1) N 1- H 10 27. BD*( 1) C 4- C 5 1.38 1.29 0.038 9. BD ( 1) N 1- H 10 41. RY ( 1) C 2 0.71 1.91 0.033 9. BD ( 1) N 1- H 10 71. RY ( 1) C 5 0.71 1.91 0.033 10. BD ( 1) C 2- C 3 21. BD*( 1) N 1- H 10 3.71 1.13 0.058 10. BD ( 1) C 2- C 3 24. BD*( 1) C 2- H 9 2.09 1.15 0.044 10. BD ( 1) C 2- C 3 25. BD*( 1) C 3- C 4 1.74 1.23 0.041 10. BD ( 1) C 2- C 3 26. BD*( 1) C 3- H 8 1.75 1.17 0.040 10. BD ( 1) C 2- C 3 29. BD*( 1) C 4- H 7 3.45 1.17 0.057 10. BD ( 1) C 2- C 3 33. RY ( 3) N 1 0.71 1.75 0.031 10. BD ( 1) C 2- C 3 61. RY ( 1) C 4 0.80 1.95 0.035 10. BD ( 1) C 2- C 3 62. RY ( 2) C 4 0.56 1.38 0.025 11. BD ( 2) C 2- C 3 28. BD*( 2) C 4- C 5 20.13 0.29 0.068 11. BD ( 2) C 2- C 3 32. RY ( 2) N 1 1.45 1.12 0.036 11. BD ( 2) C 2- C 3 63. RY ( 3) C 4 0.93 1.95 0.038 12. BD ( 1) C 2- H 9 20. BD*( 1) N 1- C 5 3.00 1.01 0.049 12. BD ( 1) C 2- H 9 22. BD*( 1) C 2- C 3 1.25 1.15 0.034 12. BD ( 1) C 2- H 9 25. BD*( 1) C 3- C 4 1.61 1.09 0.037 12. BD ( 1) C 2- H 9 31. RY ( 1) N 1 0.66 2.24 0.034 12. BD ( 1) C 2- H 9 51. RY ( 1) C 3 0.86 1.81 0.035 13. BD ( 1) C 3- C 4 19. BD*( 1) N 1- C 2 1.27 1.10 0.033 13. BD ( 1) C 3- C 4 20. BD*( 1) N 1- C 5 1.27 1.10 0.033 13. BD ( 1) C 3- C 4 22. BD*( 1) C 2- C 3 1.97 1.24 0.044 13. BD ( 1) C 3- C 4 24. BD*( 1) C 2- H 9 4.84 1.11 0.065 13. BD ( 1) C 3- C 4 26. BD*( 1) C 3- H 8 1.36 1.13 0.035 13. BD ( 1) C 3- C 4 27. BD*( 1) C 4- C 5 1.97 1.24 0.044 13. BD ( 1) C 3- C 4 29. BD*( 1) C 4- H 7 1.36 1.13 0.035 13. BD ( 1) C 3- C 4 30. BD*( 1) C 5- H 6 4.84 1.11 0.065 13. BD ( 1) C 3- C 4 43. RY ( 3) C 2 1.15 1.26 0.034 13. BD ( 1) C 3- C 4 73. RY ( 3) C 5 1.15 1.26 0.034 14. BD ( 1) C 3- H 8 19. BD*( 1) N 1- C 2 2.34 0.99 0.043 14. BD ( 1) C 3- H 8 22. BD*( 1) C 2- C 3 1.04 1.12 0.030 14. BD ( 1) C 3- H 8 25. BD*( 1) C 3- C 4 0.70 1.07 0.024 14. BD ( 1) C 3- H 8 27. BD*( 1) C 4- C 5 1.62 1.12 0.038 14. BD ( 1) C 3- H 8 41. RY ( 1) C 2 0.71 1.74 0.031 14. BD ( 1) C 3- H 8 61. RY ( 1) C 4 0.74 1.78 0.032 15. BD ( 1) C 4- C 5 21. BD*( 1) N 1- H 10 3.71 1.13 0.058 15. BD ( 1) C 4- C 5 25. BD*( 1) C 3- C 4 1.74 1.23 0.041 15. BD ( 1) C 4- C 5 26. BD*( 1) C 3- H 8 3.45 1.17 0.057 15. BD ( 1) C 4- C 5 29. BD*( 1) C 4- H 7 1.75 1.17 0.040 15. BD ( 1) C 4- C 5 30. BD*( 1) C 5- H 6 2.09 1.15 0.044 15. BD ( 1) C 4- C 5 33. RY ( 3) N 1 0.71 1.75 0.031 15. BD ( 1) C 4- C 5 51. RY ( 1) C 3 0.80 1.95 0.035 15. BD ( 1) C 4- C 5 52. RY ( 2) C 3 0.56 1.38 0.025 16. BD ( 2) C 4- C 5 23. BD*( 2) C 2- C 3 20.13 0.29 0.068 16. BD ( 2) C 4- C 5 32. RY ( 2) N 1 1.45 1.12 0.036 16. BD ( 2) C 4- C 5 53. RY ( 3) C 3 0.93 1.95 0.038 17. BD ( 1) C 4- H 7 20. BD*( 1) N 1- C 5 2.34 0.99 0.043 17. BD ( 1) C 4- H 7 22. BD*( 1) C 2- C 3 1.62 1.12 0.038 17. BD ( 1) C 4- H 7 25. BD*( 1) C 3- C 4 0.70 1.07 0.024 17. BD ( 1) C 4- H 7 27. BD*( 1) C 4- C 5 1.04 1.12 0.030 17. BD ( 1) C 4- H 7 51. RY ( 1) C 3 0.74 1.78 0.032 17. BD ( 1) C 4- H 7 71. RY ( 1) C 5 0.71 1.74 0.031 18. BD ( 1) C 5- H 6 19. BD*( 1) N 1- C 2 3.00 1.01 0.049 18. BD ( 1) C 5- H 6 25. BD*( 1) C 3- C 4 1.61 1.09 0.037 18. BD ( 1) C 5- H 6 27. BD*( 1) C 4- C 5 1.25 1.15 0.034 18. BD ( 1) C 5- H 6 31. RY ( 1) N 1 0.66 2.24 0.034 18. BD ( 1) C 5- H 6 61. RY ( 1) C 4 0.86 1.81 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H5N) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99937 -14.20403 43(v),73(v) 2. CR ( 1) C 2 1.99913 -10.06269 52(v),21(v),26(v),51(v) 22(g),20(v),33(v) 3. CR ( 1) C 3 1.99908 -10.01790 62(v),24(v),29(v),41(v) 43(v),22(g) 4. CR ( 1) C 4 1.99908 -10.01790 52(v),30(v),26(v),71(v) 73(v),27(g) 5. CR ( 1) C 5 1.99913 -10.06269 62(v),21(v),29(v),61(v) 27(g),19(v),33(v) 6. LP ( 1) N 1 1.59281 -0.24239 23(v),28(v),42(v),72(v) 32(g) 7. BD ( 1) N 1- C 2 1.98753 -0.77845 26(v),30(v),20(g),52(v) 71(v),22(g),73(v),21(g) 8. BD ( 1) N 1- C 5 1.98753 -0.77845 29(v),24(v),19(g),62(v) 41(v),27(g),43(v),21(g) 9. BD ( 1) N 1- H 10 1.99211 -0.67776 22(v),27(v),41(v),71(v) 10. BD ( 1) C 2- C 3 1.98012 -0.67059 21(v),29(v),24(g),26(g) 25(g),61(v),33(v),62(v) 11. BD ( 2) C 2- C 3 1.85635 -0.23418 28(v),32(v),63(v) 12. BD ( 1) C 2- H 9 1.98722 -0.53531 20(v),25(v),22(g),51(v) 31(v) 13. BD ( 1) C 3- C 4 1.97451 -0.62659 24(v),30(v),22(g),27(g) 26(g),29(g),19(v),20(v) 43(v),73(v) 14. BD ( 1) C 3- H 8 1.98540 -0.50906 19(v),27(v),22(g),61(v) 41(v),25(g) 15. BD ( 1) C 4- C 5 1.98012 -0.67059 21(v),26(v),30(g),29(g) 25(g),51(v),33(v),52(v) 16. BD ( 2) C 4- C 5 1.85635 -0.23418 23(v),32(v),53(v) 17. BD ( 1) C 4- H 7 1.98540 -0.50906 20(v),22(v),27(g),51(v) 71(v),25(g) 18. BD ( 1) C 5- H 6 1.98722 -0.53531 19(v),25(v),27(g),61(v) 31(v) ------ non-Lewis ---------------------------------- 19. BD*( 1) N 1- C 2 0.01526 0.47688 20. BD*( 1) N 1- C 5 0.01526 0.47688 21. BD*( 1) N 1- H 10 0.01498 0.45477 22. BD*( 1) C 2- C 3 0.01025 0.61202 23. BD*( 2) C 2- C 3 0.34158 0.05237 24. BD*( 1) C 2- H 9 0.01267 0.48331 25. BD*( 1) C 3- C 4 0.01082 0.55939 26. BD*( 1) C 3- H 8 0.01157 0.49955 27. BD*( 1) C 4- C 5 0.01025 0.61202 28. BD*( 2) C 4- C 5 0.34158 0.05237 29. BD*( 1) C 4- H 7 0.01157 0.49955 30. BD*( 1) C 5- H 6 0.01267 0.48331 31. RY ( 1) N 1 0.00243 1.70706 32. RY ( 2) N 1 0.00150 0.89040 33. RY ( 3) N 1 0.00110 1.07615 34. RY ( 4) N 1 0.00105 1.87969 35. RY ( 5) N 1 0.00028 1.42585 36. RY ( 6) N 1 0.00007 2.30496 37. RY ( 7) N 1 0.00004 2.06560 38. RY ( 8) N 1 0.00002 3.54167 39. RY ( 9) N 1 0.00001 2.42980 40. RY (10) N 1 0.00000 1.64471 41. RY ( 1) C 2 0.00408 1.22906 42. RY ( 2) C 2 0.00222 0.96200 43. RY ( 3) C 2 0.00194 0.63571 44. RY ( 4) C 2 0.00091 1.69891 45. RY ( 5) C 2 0.00047 1.00806 46. RY ( 6) C 2 0.00018 2.43077 47. RY ( 7) C 2 0.00006 3.62030 48. RY ( 8) C 2 0.00002 2.19940 49. RY ( 9) C 2 0.00000 2.57704 50. RY (10) C 2 0.00000 1.77216 51. RY ( 1) C 3 0.00339 1.27488 52. RY ( 2) C 3 0.00178 0.70528 53. RY ( 3) C 3 0.00071 1.71472 54. RY ( 4) C 3 0.00056 0.99053 55. RY ( 5) C 3 0.00014 1.17308 56. RY ( 6) C 3 0.00007 2.57613 57. RY ( 7) C 3 0.00004 3.05453 58. RY ( 8) C 3 0.00002 2.77589 59. RY ( 9) C 3 0.00000 2.48090 60. RY (10) C 3 0.00000 1.72443 61. RY ( 1) C 4 0.00339 1.27488 62. RY ( 2) C 4 0.00178 0.70528 63. RY ( 3) C 4 0.00071 1.71472 64. RY ( 4) C 4 0.00056 0.99053 65. RY ( 5) C 4 0.00014 1.17308 66. RY ( 6) C 4 0.00007 2.57613 67. RY ( 7) C 4 0.00004 3.05453 68. RY ( 8) C 4 0.00002 2.77589 69. RY ( 9) C 4 0.00000 2.48090 70. RY (10) C 4 0.00000 1.72443 71. RY ( 1) C 5 0.00408 1.22906 72. RY ( 2) C 5 0.00222 0.96200 73. RY ( 3) C 5 0.00194 0.63571 74. RY ( 4) C 5 0.00091 1.69891 75. RY ( 5) C 5 0.00047 1.00806 76. RY ( 6) C 5 0.00018 2.43078 77. RY ( 7) C 5 0.00006 3.62030 78. RY ( 8) C 5 0.00002 2.19940 79. RY ( 9) C 5 0.00000 2.57704 80. RY (10) C 5 0.00000 1.77216 81. RY ( 1) H 6 0.00056 0.55452 82. RY ( 1) H 7 0.00045 0.57639 83. RY ( 1) H 8 0.00045 0.57639 84. RY ( 1) H 9 0.00056 0.55452 85. RY ( 1) H 10 0.00137 0.53544 ------------------------------- Total Lewis 35.14847 ( 97.6346%) Valence non-Lewis 0.80846 ( 2.2457%) Rydberg non-Lewis 0.04308 ( 0.1197%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1538465 words of 99966100 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 3.20 kcal/mol for reference 2 Delocalization list threshold set to 3.20 kcal/mol for reference 3 Reference 1: rho*=0.85153, f(w)=0.98077 converged after 36 iterations Reference 2: rho*=1.29094, f(w)=0.96372 converged after 28 iterations Reference 3: rho*=1.29094, f(w)=0.96372 converged after 28 iterations Multi-ref( 3): D(W)=0.05939, F(W)=0.17542 converged after 196 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.38228 0.85153 0.07233 0.98077 0.98770 0.98804 2 0.30886 1.29094 0.13582 0.96372 0.96469 0.96472 3 0.30886 1.29094 0.13582 0.96372 0.96469 0.96472 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. N 1 1 0 0 1 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 1 0 0 4. C 0 0 1 0 2 0 1 0 0 0 5. C 1 0 0 2 0 1 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 44.09 2* 15.55 N 1- C 2, ( C 2- C 3), ( N 1), C 3 3* 15.55 N 1- C 5, ( C 4- C 5), ( N 1), C 4 4 4.53 N 1- C 2, ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( N 1), C 5 5 4.53 N 1- C 5, ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( N 1), C 2 6 2.58 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 7 2.58 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 8 2.00 N 1- C 5, ( C 2- C 3), ( C 4- C 5), ( N 1), C 2, C 3 9 2.00 N 1- C 2, ( C 2- C 3), ( C 4- C 5), ( N 1), C 4, C 5 10 0.97 N 1- C 5, ( C 2- C 3), ( C 4- C 5), ( N 1), C 3, C 4 11 0.97 N 1- C 2, ( C 2- C 3), ( C 4- C 5), ( N 1), C 3, C 4 12 0.20 N 1- C 2, ( C 2- H 9), ( C 3- C 4), ( N 1), C 3, H 9 13 0.20 N 1- C 2, ( C 2- C 3), ( C 3- C 4), C 4- C 5, ( C 5- H 6), ( N 1), C 3, H 6 14 0.20 N 1- C 5, C 2- C 3, ( C 2- H 9), ( C 3- C 4), ( C 4- C 5), ( N 1), C 4, H 9 15 0.20 N 1- C 5, ( C 3- C 4), ( C 5- H 6), ( N 1), C 4, H 6 16 0.18 N 1- C 2, ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- H 7), ( N 1), C 3, H 7 17 0.18 N 1- C 2, ( C 2- C 3), C 3- C 4, ( C 3- H 8), ( C 4- C 5), ( N 1), C 3, H 8 18 0.18 N 1- C 5, ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- H 7), ( N 1), C 4, H 7 19 0.18 N 1- C 5, C 3- C 4, ( C 3- H 8), ( C 4- C 5), ( C 4- C 5), ( N 1), C 4, H 8 20 0.16 ( N 1- C 2), C 2- C 3, ( C 3- H 8), N 1 21 0.16 ( N 1- C 5), C 4- C 5, ( C 4- H 7), N 1 22 0.16 N 1- C 2, ( N 1- H 10), ( C 2- C 3), H 10 23 0.16 N 1- C 5, ( N 1- H 10), ( C 4- C 5), H 10 24 0.12 N 1- C 2, N 1- C 2, ( N 1- H 10), ( C 2- C 3), ( C 2- C 3), ( N 1), C 3, H 10 25 0.12 N 1- C 2, N 1- C 5, ( N 1- H 10), ( C 2- C 3), ( C 4- C 5), ( N 1), C 3, H 10 26 0.12 N 1- C 2, N 1- C 5, ( N 1- H 10), ( C 2- C 3), ( C 4- C 5), ( N 1), C 4, H 10 27 0.12 N 1- C 5, N 1- C 5, ( N 1- H 10), ( C 4- C 5), ( C 4- C 5), ( N 1), C 4, H 10 28 0.11 C 2- C 3, ( C 2- H 9), ( C 3- C 4), H 9 29 0.11 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 30-63 1.81 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.5236 1.2416 0.0000 0.0000 1.2416 0.0000 0.0000 0.0000 0.0000 c --- 0.8376 0.0000 0.0000 0.8376 0.0000 0.0000 0.0000 0.0000 i --- 0.4041 0.0000 0.0000 0.4041 0.0000 0.0000 0.0000 0.0000 2. C t 1.2416 0.0946 1.6297 0.0000 0.0000 0.0000 0.0000 0.0000 0.9912 c 0.8376 --- 1.5313 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 i 0.4041 --- 0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.2297 3. C t 0.0000 1.6297 0.2093 1.1367 0.0000 0.0000 0.0000 0.9913 0.0000 c 0.0000 1.5313 --- 1.0095 0.0000 0.0000 0.0000 0.7522 0.0000 i 0.0000 0.0984 --- 0.1273 0.0000 0.0000 0.0000 0.2391 0.0000 4. C t 0.0000 0.0000 1.1367 0.2093 1.6297 0.0000 0.9913 0.0000 0.0000 c 0.0000 0.0000 1.0095 --- 1.5313 0.0000 0.7522 0.0000 0.0000 i 0.0000 0.0000 0.1273 --- 0.0984 0.0000 0.2391 0.0000 0.0000 5. C t 1.2416 0.0000 0.0000 1.6297 0.0946 0.9912 0.0000 0.0000 0.0000 c 0.8376 0.0000 0.0000 1.5313 --- 0.7615 0.0000 0.0000 0.0000 i 0.4041 0.0000 0.0000 0.0984 --- 0.2297 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9912 0.0066 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7615 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2297 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9913 0.0000 0.0000 0.0061 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7522 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9913 0.0000 0.0000 0.0000 0.0000 0.0061 0.0000 c 0.0000 0.0000 0.7522 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 c 0.0000 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. N t 0.9909 c 0.5567 i 0.4342 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0079 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.4741 2.2318 1.2423 2. C 3.8625 3.1303 0.7322 3. C 3.7578 3.2930 0.4648 4. C 3.7578 3.2930 0.4648 5. C 3.8625 3.1303 0.7322 6. H 0.9912 0.7615 0.2297 7. H 0.9913 0.7522 0.2391 8. H 0.9913 0.7522 0.2391 9. H 0.9912 0.7615 0.2297 10. H 0.9909 0.5567 0.4342 $NRTSTR STR ! Wgt = 44.09% LONE 1 1 END BOND S 1 2 S 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.55% LONE 3 1 END BOND D 1 2 S 1 5 S 1 10 S 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END STR ! Wgt = 15.55% LONE 4 1 END BOND S 1 2 D 1 5 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 S 4 5 S 4 7 S 5 6 END END $END Maximum scratch memory used by NBO was 1685873 words Maximum scratch memory used by G09NBO was 45140 words FORTRAN STOP Read Unf file /scratch/webmo-5066/548185/Gau-16390.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H5N pyrrole C2V NAtoms= 10 NBasis= 85 NBsUse= 85 ICharg= 0 Multip= 1 NE= 36 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -210.165890499 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C4H5N1\BESSELMAN\31-Mar-2016\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H5N pyrrole C2V\\0,1\N\C,1,1.3756495\C,2,1.3781397,1,107.68225\C,3, 1.425402,2,107.42479,1,0.,0\C,4,1.3781397,3,107.42479,2,0.,0\H,5,1.080 4188,4,131.26729,3,180.,0\H,4,1.0817826,3,126.87238,2,180.,0\H,3,1.081 7826,2,125.70283,1,180.,0\H,2,1.0804188,1,121.05046,5,180.,0\H,1,1.008 048,2,125.10704,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-210. 1658905\RMSD=4.822e-09\Dipole=-0.6148026,0.,-0.4322034\Quadrupole=2.40 6627,-4.0105366,1.6039096,0.,1.1156781,0.\PG=CS [SG(C4H5N1)]\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 31 15:21:26 2016.