Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87155/Gau-22684.inp" -scrdir="/home/scan-user-1/run/87155/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22686. 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: ES64L-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6417614.cx1b/rwf ----------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ pyridinium opt ptf ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.71672 1.21173 0. C -1.41546 0.00003 0. C -0.71677 -1.2117 0. C 0.6669 -1.19025 0. C 0.66695 1.19023 0. H -1.23466 2.16346 0. H -2.5007 0.00005 0. H -1.23474 -2.16341 0. H 1.28557 -2.07944 0. H 2.32595 -0.00004 0. H 1.28565 2.07939 0. N 1.30908 -0.00003 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211698 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000052 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285568 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079393 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.423424 1.398727 0.000000 4 C 2.771989 2.398539 1.383840 0.000000 5 C 1.383836 2.398541 2.771992 2.380485 0.000000 6 H 1.083534 2.170971 3.414654 3.855294 2.136179 7 H 2.156557 1.085243 2.156558 3.383865 3.383863 8 H 3.414658 2.170972 1.083534 2.136179 3.855296 9 H 3.852398 3.408774 2.182281 1.083239 3.327682 10 H 3.275097 3.741411 3.275100 2.041825 2.041827 11 H 2.182281 3.408778 3.852399 3.327678 1.083239 12 N 2.360552 2.724536 2.360553 1.352417 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.506629 0.000000 8 H 4.326867 2.506639 0.000000 9 H 4.934950 4.319738 2.521702 0.000000 10 H 4.166374 4.826655 4.166372 2.325146 0.000000 11 H 2.521711 4.319739 4.934951 4.158837 2.325142 12 N 3.339347 3.809779 3.339344 2.079551 1.016876 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211698 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000051 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285568 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079393 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831686 5.6655261 2.8618715 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885525482 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -248.668060917 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 1 1 C 1S 0.00000 -0.00404 0.00422 0.02694 0.70234 2 2S 0.00009 0.00012 0.00011 0.00081 0.03520 3 2PX -0.00003 0.00018 -0.00029 0.00013 0.00024 4 2PY 0.00000 0.00003 -0.00001 0.00030 -0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00038 -0.00445 -0.00021 0.00691 -0.01071 7 3PX -0.00014 -0.00315 0.00044 0.00033 -0.00101 8 3PY 0.00029 -0.00021 0.00174 -0.00355 0.00200 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 0.00027 -0.00036 -0.00060 -0.00645 11 4YY -0.00004 0.00024 -0.00028 -0.00070 -0.00654 12 4ZZ 0.00000 0.00012 -0.00009 -0.00045 -0.00677 13 4XY 0.00006 0.00002 0.00003 -0.00013 0.00000 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 0.00000 0.00000 -0.00002 0.99208 -0.00002 17 2S -0.00001 -0.00001 -0.00038 0.04947 0.00000 18 2PX 0.00000 0.00000 -0.00003 0.00042 0.00000 19 2PY 0.00000 0.00008 0.00000 0.00000 -0.00036 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00043 0.00007 0.00295 -0.01749 0.00001 22 3PX 0.00024 0.00005 0.00188 -0.00432 0.00000 23 3PY 0.00000 -0.00142 0.00004 0.00000 0.00221 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00000 0.00013 -0.00910 0.00000 26 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 27 4ZZ 0.00000 0.00000 -0.00011 -0.00952 0.00000 28 4XY 0.00000 -0.00009 0.00000 0.00000 -0.00015 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 0.00424 0.00402 0.02694 -0.70164 32 2S 0.00009 -0.00012 0.00011 0.00081 -0.03516 33 2PX -0.00003 -0.00019 -0.00029 0.00013 -0.00024 34 2PY 0.00000 0.00003 0.00001 -0.00030 -0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00038 0.00443 -0.00043 0.00691 0.01070 37 3PX -0.00014 0.00316 0.00028 0.00033 0.00101 38 3PY -0.00029 -0.00030 -0.00173 0.00355 0.00199 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 -0.00029 -0.00034 -0.00060 0.00644 41 4YY -0.00004 -0.00025 -0.00027 -0.00070 0.00653 42 4ZZ 0.00000 -0.00013 -0.00009 -0.00045 0.00677 43 4XY -0.00006 0.00001 -0.00003 0.00013 0.00000 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 0.00004 0.71921 0.68430 -0.00020 0.00443 47 2S 0.00020 0.03581 0.03347 -0.00012 0.00049 48 2PX 0.00017 0.00019 0.00032 0.00007 -0.00026 49 2PY 0.00028 0.00083 0.00069 -0.00003 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00907 -0.00526 -0.00196 -0.00406 52 3PX -0.00028 0.00387 -0.00069 0.00059 0.00139 53 3PY 0.00003 -0.00048 0.00196 -0.00080 -0.00090 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00009 -0.00654 -0.00620 0.00006 0.00033 56 4YY 0.00012 -0.00652 -0.00598 0.00001 0.00014 57 4ZZ -0.00002 -0.00692 -0.00681 -0.00004 0.00004 58 4XY 0.00002 0.00011 0.00014 -0.00002 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00004 -0.68440 0.71912 -0.00020 -0.00443 62 2S 0.00020 -0.03410 0.03520 -0.00012 -0.00049 63 2PX 0.00017 -0.00017 0.00033 0.00007 0.00026 64 2PY -0.00028 0.00079 -0.00073 0.00003 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00029 0.00880 -0.00570 -0.00196 0.00407 67 3PX -0.00028 -0.00390 -0.00050 0.00059 -0.00139 68 3PY -0.00003 -0.00057 -0.00193 0.00080 -0.00090 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00623 -0.00652 0.00006 -0.00033 71 4YY 0.00012 0.00621 -0.00629 0.00001 -0.00014 72 4ZZ -0.00002 0.00657 -0.00714 -0.00004 -0.00004 73 4XY -0.00002 0.00010 -0.00015 0.00002 0.00001 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 0.00000 0.00004 -0.00008 0.00004 -0.00034 77 2S -0.00011 -0.00018 -0.00044 0.00072 0.00066 78 3PX 0.00000 0.00002 0.00004 0.00005 -0.00006 79 3PY -0.00002 0.00008 -0.00008 -0.00006 0.00012 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 82 2S 0.00005 0.00002 0.00064 0.00081 0.00000 83 3PX 0.00000 0.00000 -0.00002 -0.00019 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00004 -0.00008 0.00004 0.00034 87 2S -0.00011 0.00016 -0.00045 0.00072 -0.00066 88 3PX 0.00000 -0.00002 0.00004 0.00005 0.00006 89 3PY 0.00002 0.00009 0.00008 0.00006 0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00003 -0.00046 -0.00017 -0.00002 0.00000 92 2S 0.00011 0.00035 0.00212 -0.00008 -0.00021 93 3PX 0.00000 -0.00005 0.00002 -0.00003 0.00003 94 3PY -0.00008 -0.00018 -0.00012 0.00000 -0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 97 2S -0.00062 -0.00001 -0.00047 0.00005 0.00000 98 3PX -0.00003 -0.00001 -0.00021 -0.00001 0.00000 99 3PY 0.00000 -0.00023 0.00001 0.00000 0.00006 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00003 0.00045 -0.00019 -0.00002 0.00000 102 2S 0.00011 -0.00025 0.00214 -0.00008 0.00021 103 3PX 0.00000 0.00005 0.00001 -0.00003 -0.00003 104 3PY 0.00008 -0.00017 0.00013 0.00000 -0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00001 -0.00021 -0.00004 0.00000 107 2S 0.03486 0.00001 0.00024 -0.00017 0.00000 108 2PX -0.00004 0.00000 0.00003 0.00003 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 -0.00002 -0.00093 0.00161 0.00000 112 3PX 0.00022 0.00005 0.00212 -0.00062 0.00000 113 3PY 0.00000 0.00261 -0.00006 0.00000 -0.00053 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00843 -0.00001 -0.00048 -0.00008 0.00000 116 4YY -0.00847 -0.00002 -0.00097 -0.00005 0.00000 117 4ZZ -0.00843 0.00001 0.00021 -0.00009 0.00000 118 4XY 0.00000 -0.00037 0.00001 0.00000 -0.00006 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 1 1 C 1S 0.70118 -0.03030 -0.11185 0.09133 0.01049 2 2S 0.03533 0.05151 0.21888 -0.18052 -0.02289 3 2PX 0.00027 0.03052 -0.00033 -0.07216 -0.16593 4 2PY -0.00024 -0.01896 -0.07474 0.00026 -0.08620 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.20959 97 2S 0.05349 0.03989 98 3PX 0.00000 0.00000 0.00120 99 3PY 0.00000 0.00000 0.00000 0.00026 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 101 11 H 1S -0.00003 -0.00083 0.00000 0.00000 0.00000 102 2S -0.00111 -0.00273 -0.00002 -0.00005 0.00000 103 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00200 -0.00057 -0.00042 0.00000 0.00000 107 2S 0.03139 0.00420 0.00546 0.00000 0.00000 108 2PX 0.09664 0.02508 0.00590 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00167 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00239 111 3S 0.06177 0.01224 0.00432 0.00000 0.00000 112 3PX 0.07175 0.03133 0.00045 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00263 115 4XX 0.00384 0.00253 0.00003 0.00000 0.00000 116 4YY -0.00121 -0.00166 -0.00006 0.00000 0.00000 117 4ZZ -0.00089 -0.00049 -0.00011 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.21570 102 2S 0.08464 0.08790 103 3PX 0.00000 0.00000 0.00022 104 3PY 0.00000 0.00000 0.00000 0.00046 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.52729 109 2PY 0.00000 0.00000 0.00000 0.51848 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.58132 111 3S -0.03648 0.36085 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.12902 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11398 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.20247 115 4XX -0.00072 -0.00389 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00044 -0.01098 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56180 112 3PX 0.00000 0.12055 113 3PY 0.00000 0.00000 0.09687 114 3PZ 0.00000 0.00000 0.00000 0.26321 115 4XX -0.00324 0.00000 0.00000 0.00000 0.00134 116 4YY -0.00455 0.00000 0.00000 0.00000 -0.00026 117 4ZZ -0.01307 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00146 117 4ZZ 0.00008 0.00096 118 4XY 0.00000 0.00000 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71804 3 2PX 0.75382 4 2PY 0.77758 5 2PZ 0.55022 6 3S 0.53749 7 3PX 0.15724 8 3PY 0.23992 9 3PZ 0.38292 10 4XX 0.00087 11 4YY 0.00227 12 4ZZ -0.02447 13 4XY 0.01058 14 4XZ 0.00403 15 4YZ 0.00312 16 2 C 1S 1.99196 17 2S 0.73012 18 2PX 0.78439 19 2PY 0.76745 20 2PZ 0.49068 21 3S 0.51113 22 3PX 0.23854 23 3PY 0.15090 24 3PZ 0.34585 25 4XX 0.00148 26 4YY 0.00055 27 4ZZ -0.02453 28 4XY 0.01170 29 4XZ 0.00283 30 4YZ 0.00532 31 3 C 1S 1.99192 32 2S 0.71804 33 2PX 0.75382 34 2PY 0.77759 35 2PZ 0.55022 36 3S 0.53749 37 3PX 0.15724 38 3PY 0.23992 39 3PZ 0.38292 40 4XX 0.00087 41 4YY 0.00227 42 4ZZ -0.02447 43 4XY 0.01058 44 4XZ 0.00403 45 4YZ 0.00312 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.78621 49 2PY 0.71274 50 2PZ 0.54812 51 3S 0.38603 52 3PX 0.19903 53 3PY 0.11006 54 3PZ 0.34478 55 4XX 0.00156 56 4YY 0.00197 57 4ZZ -0.02558 58 4XY 0.01980 59 4XZ 0.00668 60 4YZ 0.00630 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.78621 64 2PY 0.71273 65 2PZ 0.54812 66 3S 0.38603 67 3PX 0.19903 68 3PY 0.11005 69 3PZ 0.34478 70 4XX 0.00156 71 4YY 0.00197 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52520 77 2S 0.27208 78 3PX 0.00350 79 3PY 0.00736 80 3PZ 0.00234 81 7 H 1S 0.52692 82 2S 0.26962 83 3PX 0.00909 84 3PY 0.00177 85 3PZ 0.00198 86 8 H 1S 0.52520 87 2S 0.27208 88 3PX 0.00350 89 3PY 0.00736 90 3PZ 0.00234 91 9 H 1S 0.52516 92 2S 0.25050 93 3PX 0.00368 94 3PY 0.00689 95 3PZ 0.00234 96 10 H 1S 0.50274 97 2S 0.13003 98 3PX 0.01615 99 3PY 0.00339 100 3PZ 0.00564 101 11 H 1S 0.52516 102 2S 0.25050 103 3PX 0.00368 104 3PY 0.00689 105 3PZ 0.00234 106 12 N 1S 1.99167 107 2S 0.78055 108 2PX 0.84858 109 2PY 0.84462 110 2PZ 0.85528 111 3S 0.89280 112 3PX 0.38787 113 3PY 0.29383 114 3PZ 0.57951 115 4XX -0.00192 116 4YY 0.00441 117 4ZZ -0.02552 118 4XY 0.00970 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.514059 -0.018861 -0.035865 0.544373 0.384663 2 C 0.514059 4.757777 0.514062 -0.034422 -0.034422 -0.026777 3 C -0.018861 0.514062 4.781444 0.544370 -0.035865 0.003884 4 C -0.035865 -0.034422 0.544370 4.712184 -0.053536 0.000292 5 C 0.544373 -0.034422 -0.035865 -0.053536 4.712184 -0.034452 6 H 0.384663 -0.026777 0.003884 0.000292 -0.034452 0.487327 7 H -0.034069 0.381148 -0.034069 0.004486 0.004486 -0.004567 8 H 0.003884 -0.026777 0.384663 -0.034452 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024918 0.382042 0.003086 0.000009 10 H 0.003909 -0.000051 0.003909 -0.027770 -0.027770 -0.000105 11 H -0.024917 0.003233 0.000146 0.003086 0.382042 -0.003077 12 N -0.013200 -0.042681 -0.013199 0.360818 0.360815 0.003384 7 8 9 10 11 12 1 C -0.034069 0.003884 0.000146 0.003909 -0.024917 -0.013200 2 C 0.381148 -0.026777 0.003233 -0.000051 0.003233 -0.042681 3 C -0.034069 0.384663 -0.024918 0.003909 0.000146 -0.013199 4 C 0.004486 -0.034452 0.382042 -0.027770 0.003086 0.360818 5 C 0.004486 0.000292 0.003086 -0.027770 0.382042 0.360815 6 H -0.004567 -0.000109 0.000009 -0.000105 -0.003077 0.003384 7 H 0.496743 -0.004567 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004567 0.487327 -0.003077 -0.000105 0.000009 0.003384 9 H -0.000107 -0.003077 0.473724 -0.004808 -0.000135 -0.040620 10 H 0.000013 -0.000105 -0.004808 0.358365 -0.004808 0.357177 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473724 -0.040621 12 N -0.000012 0.003384 -0.040620 0.357177 -0.040621 6.537354 Mulliken charges: 1 1 C -0.105564 2 C -0.008381 3 C -0.105564 4 C 0.178769 5 C 0.178768 6 H 0.189528 7 H 0.190622 8 H 0.189528 9 H 0.211425 10 H 0.342045 11 H 0.211425 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.182241 3 C 0.083964 4 C 0.390194 5 C 0.390192 12 N -0.130554 Electronic spatial extent (au): = 433.1673 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2121 YYY= -0.0003 ZZZ= 0.0000 XYY= 2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6015 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= -0.0005 XXXZ= -0.0001 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.159885525482D+02 E-N=-9.985003673676D+02 KE= 2.461911071507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636900 21.955753 2 O -10.458073 15.881386 3 O -10.458062 15.880044 4 O -10.418065 15.880699 5 O -10.408223 15.879621 6 O -10.408209 15.881302 7 O -1.213994 1.925748 8 O -1.026306 1.624846 9 O -0.993206 1.710507 10 O -0.864059 1.613257 11 O -0.859820 1.633092 12 O -0.790092 1.277434 13 O -0.705949 1.536600 14 O -0.699528 1.384847 15 O -0.665891 1.246256 16 O -0.650855 1.253467 17 O -0.640619 1.272454 18 O -0.577391 1.412696 19 O -0.574327 1.435203 20 O -0.508471 1.240280 21 O -0.478861 1.170061 22 V -0.258412 1.578141 23 V -0.220343 1.413755 24 V -0.128169 1.051215 25 V -0.073164 1.755231 26 V -0.059801 1.099234 27 V -0.043430 1.025900 28 V -0.035311 1.470054 29 V -0.004986 1.370212 30 V 0.012046 1.303619 31 V 0.061310 1.531466 32 V 0.081738 1.730886 33 V 0.099297 1.591997 34 V 0.105213 1.609367 35 V 0.227920 1.389520 36 V 0.253600 1.890110 37 V 0.310508 1.989805 38 V 0.321550 2.108319 39 V 0.344875 2.347755 40 V 0.362233 2.140650 41 V 0.383796 1.979102 42 V 0.387825 2.139476 43 V 0.397545 2.044968 44 V 0.402575 2.231679 45 V 0.410217 2.004706 46 V 0.431194 2.384148 47 V 0.457042 2.143278 48 V 0.490043 2.277603 49 V 0.590521 2.572850 50 V 0.605665 2.748848 51 V 0.611280 2.490029 52 V 0.622638 2.473904 53 V 0.632020 2.557121 54 V 0.648834 2.414530 55 V 0.703536 2.649236 56 V 0.718893 2.443802 57 V 0.761268 2.395569 58 V 0.787713 2.633224 59 V 0.864839 2.103506 60 V 0.901770 2.262992 61 V 0.945435 2.190655 62 V 0.961212 2.311392 63 V 1.019037 2.410570 64 V 1.053064 2.375048 65 V 1.056158 2.390379 66 V 1.171288 2.512648 67 V 1.172852 2.514216 68 V 1.195789 2.565268 69 V 1.197209 2.560522 70 V 1.229332 2.504634 71 V 1.274441 2.701037 72 V 1.491926 2.802350 73 V 1.524147 2.923481 74 V 1.552899 3.146850 75 V 1.679567 3.315707 76 V 1.681474 3.307619 77 V 1.745836 3.336383 78 V 1.758024 3.034950 79 V 1.763794 3.217424 80 V 1.765291 3.038617 81 V 1.776703 3.354763 82 V 1.816924 2.999343 83 V 1.875891 3.521417 84 V 1.911546 3.632738 85 V 2.068775 3.530488 86 V 2.082323 3.568660 87 V 2.136373 3.542779 88 V 2.158602 3.273227 89 V 2.164694 3.581249 90 V 2.195998 3.328983 91 V 2.201736 3.533812 92 V 2.208105 3.340322 93 V 2.225224 3.616265 94 V 2.229231 3.865915 95 V 2.264281 4.057370 96 V 2.264787 3.995141 97 V 2.279226 3.955321 98 V 2.361758 3.925245 99 V 2.393819 3.605803 100 V 2.398214 3.621931 101 V 2.453128 3.968495 102 V 2.575836 3.863461 103 V 2.604132 4.211119 104 V 2.617346 4.348915 105 V 2.831522 4.509146 106 V 2.858103 4.519837 107 V 2.908137 5.107901 108 V 3.031175 5.214444 109 V 3.031777 4.841514 110 V 3.043192 4.924402 111 V 3.171942 5.103277 112 V 3.283336 5.580396 113 V 3.322081 5.441074 114 V 3.754435 6.116401 115 V 3.864148 10.122370 116 V 3.948365 10.123526 117 V 3.982373 10.170654 118 V 4.136677 9.764215 119 V 4.223115 9.848755 120 V 4.576012 9.877907 Total kinetic energy from orbitals= 2.461911071507D+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 Analyzing the SCF density Job title: pyridinium opt ptf Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.26443 2 C 1 S Val( 2S) 0.98865 -0.39722 3 C 1 S Ryd( 3S) 0.00068 0.97787 4 C 1 S Ryd( 4S) 0.00002 3.85855 5 C 1 px Val( 2p) 1.08637 -0.25538 6 C 1 px Ryd( 3p) 0.00477 0.60350 7 C 1 py Val( 2p) 1.19945 -0.26452 8 C 1 py Ryd( 3p) 0.00507 0.82182 9 C 1 pz Val( 2p) 0.95416 -0.31078 10 C 1 pz Ryd( 3p) 0.00024 0.42471 11 C 1 dxy Ryd( 3d) 0.00052 2.32734 12 C 1 dxz Ryd( 3d) 0.00040 1.72398 13 C 1 dyz Ryd( 3d) 0.00046 1.69915 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.29245 15 C 1 dz2 Ryd( 3d) 0.00039 2.13839 16 C 2 S Cor( 1S) 1.99913 -10.27362 17 C 2 S Val( 2S) 0.99093 -0.39716 18 C 2 S Ryd( 3S) 0.00058 0.96775 19 C 2 S Ryd( 4S) 0.00003 3.85150 20 C 2 px Val( 2p) 1.22952 -0.26779 21 C 2 px Ryd( 3p) 0.00617 0.92304 22 C 2 py Val( 2p) 1.04572 -0.24039 23 C 2 py Ryd( 3p) 0.00423 0.50537 24 C 2 pz Val( 2p) 0.84322 -0.30726 25 C 2 pz Ryd( 3p) 0.00009 0.42494 26 C 2 dxy Ryd( 3d) 0.00070 2.23430 27 C 2 dxz Ryd( 3d) 0.00049 1.68094 28 C 2 dyz Ryd( 3d) 0.00046 1.72791 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.35897 30 C 2 dz2 Ryd( 3d) 0.00038 2.13864 31 C 3 S Cor( 1S) 1.99912 -10.26443 32 C 3 S Val( 2S) 0.98865 -0.39722 33 C 3 S Ryd( 3S) 0.00068 0.97787 34 C 3 S Ryd( 4S) 0.00002 3.85855 35 C 3 px Val( 2p) 1.08637 -0.25538 36 C 3 px Ryd( 3p) 0.00477 0.60351 37 C 3 py Val( 2p) 1.19944 -0.26452 38 C 3 py Ryd( 3p) 0.00507 0.82181 39 C 3 pz Val( 2p) 0.95417 -0.31078 40 C 3 pz Ryd( 3p) 0.00024 0.42471 41 C 3 dxy Ryd( 3d) 0.00052 2.32735 42 C 3 dxz Ryd( 3d) 0.00040 1.72398 43 C 3 dyz Ryd( 3d) 0.00046 1.69916 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.29245 45 C 3 dz2 Ryd( 3d) 0.00039 2.13840 46 C 4 S Cor( 1S) 1.99918 -10.32289 47 C 4 S Val( 2S) 0.95221 -0.40571 48 C 4 S Ryd( 3S) 0.00159 0.76053 49 C 4 S Ryd( 4S) 0.00008 3.79153 50 C 4 px Val( 2p) 1.07426 -0.26272 51 C 4 px Ryd( 3p) 0.00665 0.53558 52 C 4 py Val( 2p) 0.99145 -0.24984 53 C 4 py Ryd( 3p) 0.00563 0.70082 54 C 4 pz Val( 2p) 0.89272 -0.33293 55 C 4 pz Ryd( 3p) 0.00124 0.38493 56 C 4 dxy Ryd( 3d) 0.00123 2.34514 57 C 4 dxz Ryd( 3d) 0.00068 1.70627 58 C 4 dyz Ryd( 3d) 0.00081 1.69418 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.23908 60 C 4 dz2 Ryd( 3d) 0.00043 2.12808 61 C 5 S Cor( 1S) 1.99918 -10.32289 62 C 5 S Val( 2S) 0.95221 -0.40571 63 C 5 S Ryd( 3S) 0.00159 0.76053 64 C 5 S Ryd( 4S) 0.00008 3.79153 65 C 5 px Val( 2p) 1.07428 -0.26272 66 C 5 px Ryd( 3p) 0.00665 0.53560 67 C 5 py Val( 2p) 0.99144 -0.24983 68 C 5 py Ryd( 3p) 0.00563 0.70080 69 C 5 pz Val( 2p) 0.89272 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38493 71 C 5 dxy Ryd( 3d) 0.00123 2.34515 72 C 5 dxz Ryd( 3d) 0.00068 1.70627 73 C 5 dyz Ryd( 3d) 0.00081 1.69418 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23906 75 C 5 dz2 Ryd( 3d) 0.00043 2.12808 76 H 6 S Val( 1S) 0.70178 -0.06343 77 H 6 S Ryd( 2S) 0.00048 0.39264 78 H 6 px Ryd( 2p) 0.00014 2.45259 79 H 6 py Ryd( 2p) 0.00033 2.72962 80 H 6 pz Ryd( 2p) 0.00008 2.04666 81 H 7 S Val( 1S) 0.70719 -0.06366 82 H 7 S Ryd( 2S) 0.00057 0.39415 83 H 7 px Ryd( 2p) 0.00044 2.84061 84 H 7 py Ryd( 2p) 0.00005 2.34669 85 H 7 pz Ryd( 2p) 0.00006 2.04417 86 H 8 S Val( 1S) 0.70178 -0.06343 87 H 8 S Ryd( 2S) 0.00048 0.39264 88 H 8 px Ryd( 2p) 0.00014 2.45260 89 H 8 py Ryd( 2p) 0.00033 2.72961 90 H 8 pz Ryd( 2p) 0.00008 2.04666 91 H 9 S Val( 1S) 0.71397 -0.09384 92 H 9 S Ryd( 2S) 0.00053 0.36561 93 H 9 px Ryd( 2p) 0.00015 2.46348 94 H 9 py Ryd( 2p) 0.00034 2.67536 95 H 9 pz Ryd( 2p) 0.00008 2.02041 96 H 10 S Val( 1S) 0.51476 -0.05934 97 H 10 S Ryd( 2S) 0.00143 0.36252 98 H 10 px Ryd( 2p) 0.00062 2.82978 99 H 10 py Ryd( 2p) 0.00013 2.31335 100 H 10 pz Ryd( 2p) 0.00027 2.02723 101 H 11 S Val( 1S) 0.71397 -0.09384 102 H 11 S Ryd( 2S) 0.00053 0.36561 103 H 11 px Ryd( 2p) 0.00015 2.46350 104 H 11 py Ryd( 2p) 0.00034 2.67534 105 H 11 pz Ryd( 2p) 0.00008 2.02041 106 N 12 S Cor( 1S) 1.99937 -14.46171 107 N 12 S Val( 2S) 1.25149 -0.77664 108 N 12 S Ryd( 3S) 0.00022 1.20549 109 N 12 S Ryd( 4S) 0.00002 3.75698 110 N 12 px Val( 2p) 1.44556 -0.49497 111 N 12 px Ryd( 3p) 0.00381 1.17302 112 N 12 py Val( 2p) 1.31859 -0.48421 113 N 12 py Ryd( 3p) 0.00179 0.84380 114 N 12 pz Val( 2p) 1.45193 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31723 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00089 1.70890 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47587 120 N 12 dz2 Ryd( 3d) 0.00052 2.10534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24107 1.99912 4.22863 0.01331 6.24107 C 2 -0.12238 1.99913 4.10938 0.01386 6.12238 C 3 -0.24107 1.99912 4.22863 0.01331 6.24107 C 4 0.07102 1.99918 3.91065 0.01916 5.92898 C 5 0.07101 1.99918 3.91065 0.01916 5.92899 H 6 0.29720 0.00000 0.70178 0.00103 0.70280 H 7 0.29169 0.00000 0.70719 0.00113 0.70831 H 8 0.29720 0.00000 0.70178 0.00103 0.70280 H 9 0.28493 0.00000 0.71397 0.00110 0.71507 H 10 0.48278 0.00000 0.51476 0.00246 0.51722 H 11 0.28493 0.00000 0.71397 0.00110 0.71507 N 12 -0.47623 1.99937 5.46757 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.70) H 7 1S( 0.71) H 8 1S( 0.70) H 9 1S( 0.71) H 10 1S( 0.51) H 11 1S( 0.71) N 12 [core]2S( 1.25)2p( 4.22)3p( 0.01) 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 4(2) 1.80 39.52447 2.47553 6 13 0 2 2 3 0.47 5(1) 1.70 39.52447 2.47553 6 13 0 2 2 3 0.47 6(2) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 7(1) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 8(2) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 9(1) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 10(2) 1.50 40.47150 1.52850 6 14 0 1 1 3 0.41 11(3) 1.50 40.77816 1.22184 6 15 0 0 0 3 0.47 12(4) 1.50 39.76598 2.23402 6 15 0 0 1 5 0.74 13(5) 1.50 40.77813 1.22187 6 15 0 0 0 3 0.47 14(6) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 15(7) 1.50 40.47150 1.52850 6 14 0 1 1 3 0.41 16(8) 1.50 40.77816 1.22184 6 15 0 0 0 3 0.47 17(9) 1.50 39.76598 2.23402 6 15 0 0 1 5 0.74 18(1) 1.50 40.77816 1.22184 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78304 ( 95.943% of 30) ================== ============================ Total Lewis 40.77816 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16110 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22184 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 -0.4184 -0.0371 -0.6898 0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 49.74%) 0.7053* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.3934 -0.0234 0.7063 0.0290 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 2. (1.98297) BD ( 1) C 1 - C 5 ( 49.58%) 0.7042* C 1 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.8145 0.0194 -0.0007 0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.7831 -0.0046 0.0141 0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 3. (1.61444) BD ( 2) C 1 - C 5 ( 52.23%) 0.7227* C 1 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 0.9997 -0.0068 0.0000 0.0191 -0.0159 0.0000 0.0000 ( 47.77%) 0.6912* 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 0.9995 -0.0175 0.0000 -0.0196 -0.0153 0.0000 0.0000 4. (1.97822) BD ( 1) C 1 - H 6 ( 64.83%) 0.8052* C 1 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 -0.3989 0.0072 0.7228 -0.0181 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0085 -0.0099 ( 35.17%) 0.5930* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0116 -0.0208 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.3934 -0.0234 -0.7063 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 50.26%) 0.7089* C 3 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 -0.4184 -0.0371 0.6898 -0.0067 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 6. (1.54876) BD ( 2) C 2 - C 3 ( 45.72%) 0.6762* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0241 -0.0101 0.0000 0.0000 ( 54.28%) 0.7367* 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 0.9997 -0.0080 0.0000 0.0086 0.0228 0.0000 0.0000 7. (1.98140) BD ( 1) C 2 - H 7 ( 64.63%) 0.8040* C 2 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5572 -0.0131 0.0007 0.8298 -0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 35.37%) 0.5947* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0242 0.0000 0.0000 8. (1.98297) BD ( 1) C 3 - C 4 ( 49.58%) 0.7042* C 3 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.8145 0.0194 0.0007 -0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 4 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.7831 -0.0046 -0.0141 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 9. (1.97822) BD ( 1) C 3 - H 8 ( 64.83%) 0.8052* C 3 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.3990 -0.0072 0.7227 -0.0181 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0085 0.0099 ( 35.17%) 0.5930* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 -0.0116 -0.0208 0.0000 10. (1.98154) BD ( 1) C 4 - H 9 ( 64.26%) 0.8016* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 -0.4694 0.0193 0.6665 -0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0128 -0.0209 0.0000 11. (1.98862) BD ( 1) C 4 - N 12 ( 36.68%) 0.6057* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.4043 0.0563 0.7417 0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 -0.3659 0.0187 -0.7069 -0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 12. (1.82446) BD ( 2) C 4 - N 12 ( 28.54%) 0.5343* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0102 0.0394 0.0000 0.0000 ( 71.46%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 -0.0128 -0.0077 0.0000 0.0000 13. (1.98154) BD ( 1) C 5 - H 11 ( 64.26%) 0.8016* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.4694 -0.0193 0.6665 -0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0128 -0.0209 0.0000 14. (1.98862) BD ( 1) C 5 - N 12 ( 36.68%) 0.6057* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 -0.3659 0.0187 0.7069 0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 15. (1.98630) BD ( 1) H 10 - N 12 ( 25.41%) 0.5041* H 10 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 -0.0342 0.0000 0.0000 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.8553 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0106 16. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 18. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00470) RY*( 1) C 1 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 -0.0091 -0.5678 0.0329 0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1551 0.0192 23. (0.00237) RY*( 2) C 1 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 -0.0387 0.8039 -0.0137 0.5862 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0721 -0.0077 24. (0.00036) RY*( 3) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0799 0.0000 0.8277 0.5554 0.0000 0.0000 25. (0.00023) RY*( 4) C 1 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0216 -0.0231 -0.0134 -0.0385 0.0000 -0.0001 -0.0446 0.0000 0.0000 -0.3670 0.0015 26. (0.00020) RY*( 5) C 1 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9194 0.0000 0.1540 -0.3619 0.0000 0.0000 27. (0.00007) RY*( 6) C 1 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 28. (0.00004) RY*( 7) C 1 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 30. (0.00001) RY*( 9) C 1 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 31. (0.00001) RY*(10) C 1 s( 55.50%)p 0.00( 0.05%)d 0.80( 44.45%) 32. (0.00524) RY*( 1) C 2 s( 1.26%)p72.53( 91.68%)d 5.58( 7.05%) 0.0000 -0.0145 0.1097 0.0199 -0.0362 -0.9568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2641 0.0286 33. (0.00270) RY*( 2) C 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9935 0.0000 0.0000 -0.1069 0.0000 0.0000 0.0000 0.0000 34. (0.00055) RY*( 3) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 -0.0079 0.9998 0.0000 0.0000 35. (0.00015) RY*( 4) C 2 s( 91.69%)p 0.00( 0.24%)d 0.09( 8.07%) 0.0000 0.0053 0.9530 0.0937 0.0228 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2561 0.1228 36. (0.00010) RY*( 5) C 2 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 38. (0.00005) RY*( 7) C 2 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 40. (0.00001) RY*( 9) C 2 s( 30.06%)p 0.21( 6.18%)d 2.12( 63.77%) 41. (0.00001) RY*(10) C 2 s( 21.11%)p 0.04( 0.91%)d 3.69( 77.99%) 42. (0.00470) RY*( 1) C 3 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 -0.0091 -0.5678 -0.0329 -0.7788 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1550 0.0192 43. (0.00237) RY*( 2) C 3 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 -0.0387 0.8039 0.0137 -0.5863 0.0000 0.0000 -0.0491 0.0000 0.0000 -0.0721 -0.0077 44. (0.00036) RY*( 3) C 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0339 0.0000 0.8026 -0.5955 0.0000 0.0000 45. (0.00023) RY*( 4) C 3 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 0.0000 0.0025 0.9252 0.0687 0.0216 -0.0231 0.0134 0.0385 0.0000 0.0000 0.0446 0.0000 0.0000 -0.3670 0.0015 46. (0.00019) RY*( 5) C 3 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9222 0.0000 0.2548 0.2908 0.0000 0.0000 47. (0.00007) RY*( 6) C 3 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 48. (0.00004) RY*( 7) C 3 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 50. (0.00001) RY*( 9) C 3 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 51. (0.00001) RY*(10) C 3 s( 55.50%)p 0.00( 0.05%)d 0.80( 44.45%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0160 0.7469 -0.0406 -0.5974 0.0000 0.0000 0.2478 0.0000 0.0000 0.1461 0.0121 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 0.4969 0.4763 0.0000 0.0000 54. (0.00270) RY*( 3) C 4 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0440 -0.6334 0.0409 -0.7522 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0563 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0077 0.0579 0.0431 0.0073 0.0000 0.0000 -0.3163 0.0000 0.0000 0.1588 0.0788 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.87%)d 1.64( 62.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6154 0.0000 0.7784 0.1239 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.39%) 0.0000 -0.0014 0.2756 0.1218 -0.0252 0.0929 -0.0186 0.0756 0.0000 0.0000 0.3882 0.0000 0.0000 -0.8595 -0.0666 58. (0.00007) RY*( 7) C 4 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 59. (0.00002) RY*( 8) C 4 s( 19.26%)p 0.39( 7.58%)d 3.80( 73.16%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 61. (0.00001) RY*(10) C 4 s( 5.06%)p 0.12( 0.60%)d18.65( 94.34%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0160 0.7469 0.0406 0.5974 0.0000 0.0000 -0.2478 0.0000 0.0000 0.1461 0.0121 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0439 -0.6334 -0.0409 0.7522 0.0000 0.0000 -0.1247 0.0000 0.0000 -0.0563 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 0.4985 -0.4780 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0077 0.0579 -0.0431 -0.0073 0.0000 0.0000 0.3163 0.0000 0.0000 0.1588 0.0787 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.7772 -0.1229 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.08%)p 0.17( 1.53%)d 9.85( 89.39%) 0.0000 -0.0014 0.2756 0.1218 -0.0252 0.0929 0.0186 -0.0756 0.0000 0.0000 -0.3881 0.0000 0.0000 -0.8595 -0.0667 68. (0.00007) RY*( 7) C 5 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 69. (0.00002) RY*( 8) C 5 s( 19.26%)p 0.39( 7.58%)d 3.80( 73.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 71. (0.00001) RY*(10) C 5 s( 5.06%)p 0.12( 0.60%)d18.65( 94.34%) 72. (0.00048) RY*( 1) H 6 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 -0.0272 0.0059 0.0000 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 75. (0.00001) RY*( 4) H 6 s( 0.08%)p99.99( 99.92%) 76. (0.00058) RY*( 1) H 7 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 -0.0311 0.0000 0.0000 77. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 80. (0.00048) RY*( 1) H 8 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 -0.0272 -0.0059 0.0000 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 83. (0.00001) RY*( 4) H 8 s( 0.08%)p99.99( 99.92%) 84. (0.00053) RY*( 1) H 9 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0252 -0.0681 0.0000 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00003) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) 87. (0.00001) RY*( 4) H 9 s( 0.53%)p99.99( 99.47%) 88. (0.00145) RY*( 1) H 10 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0058 0.0000 0.0000 89. (0.00027) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00013) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 91. (0.00001) RY*( 4) H 10 s( 0.12%)p99.99( 99.88%) 92. (0.00053) RY*( 1) H 11 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0252 0.0681 0.0000 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00003) RY*( 3) H 11 s( 0.06%)p99.99( 99.94%) 95. (0.00001) RY*( 4) H 11 s( 0.53%)p99.99( 99.47%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.78( 12.97%) 0.0000 0.0163 0.0583 0.0083 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3576 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9600 0.0000 0.0000 0.2795 0.0000 0.0000 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 0.0321 0.9969 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 -0.4069 0.0789 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1809 -0.0072 0.1226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.9600 0.0000 0.0000 0.0000 0.0000 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.72%)p 1.99( 11.38%)d14.49( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.82%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 106. (0.01390) BD*( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 0.4184 0.0371 0.6898 -0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 50.26%) -0.7089* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 -0.3934 0.0234 -0.7063 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 107. (0.01345) BD*( 1) C 1 - C 5 ( 50.42%) 0.7100* C 1 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.8145 0.0194 -0.0007 0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.7831 -0.0046 0.0141 0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 108. (0.23348) BD*( 2) C 1 - C 5 ( 47.77%) 0.6912* C 1 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 -0.9997 0.0068 0.0000 -0.0191 0.0159 0.0000 0.0000 ( 52.23%) -0.7227* 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 -0.9995 0.0175 0.0000 0.0196 0.0153 0.0000 0.0000 109. (0.00994) BD*( 1) C 1 - H 6 ( 35.17%) 0.5930* C 1 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.3989 -0.0072 -0.7228 0.0181 0.0000 0.0000 0.0110 0.0000 0.0000 0.0085 0.0099 ( 64.83%) -0.8052* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 -0.0116 0.0208 0.0000 110. (0.01390) BD*( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.3934 -0.0234 -0.7063 -0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 49.74%) -0.7053* C 3 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 -0.4184 -0.0371 0.6898 -0.0067 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 111. (0.24958) BD*( 2) C 2 - C 3 ( 54.28%) 0.7367* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0241 -0.0101 0.0000 0.0000 ( 45.72%) -0.6762* 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 0.9997 -0.0080 0.0000 0.0086 0.0228 0.0000 0.0000 112. (0.01065) BD*( 1) C 2 - H 7 ( 35.37%) 0.5947* C 2 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5572 0.0131 -0.0007 -0.8298 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 64.63%) -0.8040* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0242 0.0000 0.0000 113. (0.01345) BD*( 1) C 3 - C 4 ( 50.42%) 0.7100* C 3 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.8145 0.0194 0.0007 -0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 4 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.7831 -0.0046 -0.0141 -0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 114. (0.00994) BD*( 1) C 3 - H 8 ( 35.17%) 0.5930* C 3 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 -0.3990 0.0072 -0.7227 0.0181 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0085 -0.0099 ( 64.83%) -0.8052* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0116 0.0208 0.0000 115. (0.00962) BD*( 1) C 4 - H 9 ( 35.74%) 0.5978* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.4694 -0.0193 -0.6665 0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0128 0.0209 0.0000 116. (0.01981) BD*( 1) C 4 - N 12 ( 63.32%) 0.7957* C 4 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.4043 0.0563 0.7417 0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 -0.3659 0.0187 -0.7069 -0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 117. (0.51972) BD*( 2) C 4 - N 12 ( 71.46%) 0.8453* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0102 0.0394 0.0000 0.0000 ( 28.54%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 -0.0128 -0.0077 0.0000 0.0000 118. (0.00962) BD*( 1) C 5 - H 11 ( 35.74%) 0.5978* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 -0.4694 0.0193 -0.6665 0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0128 0.0209 0.0000 119. (0.01981) BD*( 1) C 5 - N 12 ( 63.32%) 0.7957* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.4042 0.0563 -0.7417 -0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 -0.3659 0.0187 0.7069 0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 120. (0.01423) BD*( 1) H 10 - N 12 ( 74.59%) 0.8637* H 10 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 -0.0342 0.0000 0.0000 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.8553 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0106 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 - C 2 90.0 240.0 90.0 236.3 3.7 90.0 63.3 3.3 2. BD ( 1) C 1 - C 5 90.0 359.1 90.0 2.1 3.0 90.0 176.6 2.5 3. BD ( 2) C 1 - C 5 90.0 359.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 300.0 90.0 296.7 3.3 90.0 123.7 3.7 6. BD ( 2) C 2 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 0.9 90.0 357.8 3.0 90.0 183.4 2.5 11. BD ( 1) C 4 - N 12 90.0 61.7 90.0 59.1 2.6 90.0 244.3 2.6 12. BD ( 2) C 4 - N 12 90.0 61.7 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 298.3 90.0 300.9 2.6 90.0 115.7 2.6 108. BD*( 2) C 1 - C 5 90.0 359.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) C 4 - N 12 90.0 61.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.18 1.21 0.046 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 5 - H 11 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.84 2.01 0.037 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.43 1.44 0.041 2. BD ( 1) C 1 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 2. BD ( 1) C 1 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.83 1.29 0.043 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 1.02 1.24 0.032 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.01 1.24 0.045 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 5 - H 11 1.27 1.21 0.035 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 2. BD ( 1) C 1 - C 5 /120. BD*( 1) H 10 - N 12 2.64 1.17 0.050 3. BD ( 2) C 1 - C 5 / 37. RY*( 6) C 2 1.11 1.12 0.035 3. BD ( 2) C 1 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 3. BD ( 2) C 1 - C 5 /108. BD*( 2) C 1 - C 5 1.31 0.29 0.018 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 3. BD ( 2) C 1 - C 5 /117. BD*( 2) C 4 - N 12 15.41 0.22 0.054 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.17 1.80 0.041 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.00 1.67 0.037 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.87 1.09 0.027 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.47 1.08 0.055 4. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 / 54. RY*( 3) C 4 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.18 1.21 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.21 1.21 0.034 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 9 2.49 1.19 0.049 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 16.09 0.27 0.062 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 4 - N 12 47.08 0.20 0.089 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.09 1.79 0.039 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.09 1.79 0.039 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.73 1.09 0.057 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.73 1.09 0.057 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.84 2.01 0.037 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.43 1.44 0.041 8. BD ( 1) C 3 - C 4 / 96. RY*( 1) N 12 0.66 2.36 0.035 8. BD ( 1) C 3 - C 4 / 97. RY*( 2) N 12 1.06 1.94 0.041 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.01 1.24 0.045 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 1.02 1.24 0.032 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 9 1.27 1.21 0.035 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - N 12 0.80 1.20 0.028 8. BD ( 1) C 3 - C 4 /120. BD*( 1) H 10 - N 12 2.64 1.17 0.050 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.17 1.80 0.041 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.00 1.67 0.037 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.47 1.08 0.055 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.87 1.09 0.027 9. BD ( 1) C 3 - H 8 /116. BD*( 1) C 4 - N 12 4.91 0.99 0.062 10. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.30 1.82 0.044 10. BD ( 1) C 4 - H 9 / 96. RY*( 1) N 12 0.96 2.18 0.041 10. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 10. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 1.18 1.12 0.032 10. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 1.33 1.58 0.041 11. BD ( 1) C 4 - N 12 / 62. RY*( 1) C 5 1.99 2.02 0.057 11. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 0.97 1.51 0.034 11. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - C 4 0.89 1.43 0.032 11. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - H 8 1.47 1.38 0.040 11. BD ( 1) C 4 - N 12 /118. BD*( 1) C 5 - H 11 1.30 1.35 0.037 11. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - N 12 2.10 1.33 0.047 11. BD ( 1) C 4 - N 12 /120. BD*( 1) H 10 - N 12 0.74 1.31 0.028 12. BD ( 2) C 4 - N 12 / 46. RY*( 5) C 3 0.72 1.15 0.027 12. BD ( 2) C 4 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 12. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 20.53 0.39 0.081 12. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 13. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.30 1.82 0.044 13. BD ( 1) C 5 - H 11 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 1.18 1.12 0.032 13. BD ( 1) C 5 - H 11 /116. BD*( 1) C 4 - N 12 5.21 1.02 0.065 14. BD ( 1) C 5 - N 12 / 23. RY*( 2) C 1 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 / 52. RY*( 1) C 4 1.99 2.02 0.057 14. BD ( 1) C 5 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - C 5 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /109. BD*( 1) C 1 - H 6 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - H 9 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /116. BD*( 1) C 4 - N 12 2.10 1.33 0.047 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 10 - N 12 0.74 1.31 0.028 15. BD ( 1) H 10 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 10 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 10 - N 12 /107. BD*( 1) C 1 - C 5 2.95 1.26 0.054 15. BD ( 1) H 10 - N 12 /113. BD*( 1) C 3 - C 4 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.65 10.78 0.119 16. CR ( 1) C 1 / 62. RY*( 1) C 5 0.74 11.22 0.081 16. CR ( 1) C 1 / 63. RY*( 2) C 5 0.91 10.71 0.088 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.56 10.65 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.66 10.63 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.54 10.57 0.067 16. CR ( 1) C 1 /118. BD*( 1) C 5 - H 11 0.71 10.55 0.078 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.72 10.79 0.121 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.72 10.79 0.121 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.55 10.66 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.63 10.64 0.074 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.60 10.58 0.072 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.63 10.64 0.074 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.60 10.58 0.072 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.65 10.78 0.119 18. CR ( 1) C 3 / 52. RY*( 1) C 4 0.74 11.22 0.081 18. CR ( 1) C 3 / 54. RY*( 3) C 4 0.91 10.71 0.088 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.56 10.65 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.66 10.63 0.075 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.54 10.57 0.067 18. CR ( 1) C 3 /115. BD*( 1) C 4 - H 9 0.71 10.55 0.078 18. CR ( 1) C 3 /116. BD*( 1) C 4 - N 12 0.53 10.53 0.067 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.54 10.84 0.115 19. CR ( 1) C 4 / 84. RY*( 1) H 9 0.57 10.69 0.069 19. CR ( 1) C 4 / 97. RY*( 2) N 12 0.60 11.34 0.074 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 19. CR ( 1) C 4 /113. BD*( 1) C 3 - C 4 0.63 10.69 0.073 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.52 10.63 0.067 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /120. BD*( 1) H 10 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.54 10.84 0.115 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.57 10.69 0.069 20. CR ( 1) C 5 / 97. RY*( 2) N 12 0.60 11.34 0.074 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.52 10.63 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /120. BD*( 1) H 10 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.46 0.77 0.087 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.10 1.37 0.101 111. BD*( 2) C 2 - C 3 / 37. RY*( 6) C 2 1.50 0.82 0.089 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.45 0.75 0.083 117. BD*( 2) C 4 - N 12 / 46. RY*( 5) C 3 0.90 0.83 0.048 117. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 117. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 117. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 117. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 31.22 0.07 0.067 117. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 50.23 0.08 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98249 -0.90379 118(v),114(v),107(g),63(v) 110(g),109(g),43(v),42(v) 112(g) 2. BD ( 1) C 1 - C 5 1.98297 -0.92652 120(v),112(v),106(g),33(v) 118(g),97(v),109(g),32(v) 119(g),96(v) 3. BD ( 2) C 1 - C 5 1.61444 -0.46666 111(v),117(v),99(v),108(g) 37(v) 4. BD ( 1) C 1 - H 6 1.97822 -0.71854 119(v),110(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98249 -0.90379 115(v),109(v),113(g),54(v) 106(g),114(g),23(v),22(v) 112(g) 6. BD ( 2) C 2 - C 3 1.54876 -0.44892 117(v),108(v),56(v),26(v) 7. BD ( 1) C 2 - H 7 1.98140 -0.71803 107(v),113(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - C 4 1.98297 -0.92652 120(v),112(v),110(g),33(v) 115(g),97(v),114(g),32(v) 116(g),96(v) 9. BD ( 1) C 3 - H 8 1.97822 -0.71854 116(v),106(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - H 9 1.98154 -0.75116 119(v),110(v),42(v),113(g) 96(v) 11. BD ( 1) C 4 - N 12 1.98862 -1.06555 119(g),62(v),114(v),43(v) 118(v),63(v),113(g),120(g) 12. BD ( 2) C 4 - N 12 1.82446 -0.56810 108(v),111(v),64(v),46(v) 13. BD ( 1) C 5 - H 11 1.98154 -0.75116 116(v),106(v),22(v),107(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98862 -1.06555 116(g),52(v),109(v),23(v) 115(v),54(v),107(g),120(g) 15. BD ( 1) H 10 - N 12 1.98630 -0.89233 107(v),113(v),52(v),62(v) 16. CR ( 1) C 1 1.99913 -10.26481 33(v),63(v),62(v),118(v) 110(v),72(v),112(v),119(v) 17. CR ( 1) C 2 1.99914 -10.27395 23(v),43(v),107(v),113(v) 109(v),114(v),76(v) 18. CR ( 1) C 3 1.99913 -10.26481 33(v),54(v),52(v),115(v) 106(v),80(v),112(v),116(v) 19. CR ( 1) C 4 1.99918 -10.32334 43(v),119(v),120(v),110(v) 113(g),97(v),84(v),114(v) 20. CR ( 1) C 5 1.99918 -10.32334 23(v),116(v),120(v),106(v) 107(g),97(v),92(v),109(v) 21. CR ( 1) N 12 1.99937 -14.46221 54(v),63(v) 22. RY*( 1) C 1 0.00470 1.06715 23. RY*( 2) C 1 0.00237 0.51516 24. RY*( 3) C 1 0.00036 1.72459 25. RY*( 4) C 1 0.00023 1.06878 26. RY*( 5) C 1 0.00020 0.58723 27. RY*( 6) C 1 0.00007 2.11876 28. RY*( 7) C 1 0.00004 2.91377 29. RY*( 8) C 1 0.00000 1.53594 30. RY*( 9) C 1 0.00001 2.30977 31. RY*( 10) C 1 0.00001 3.00750 32. RY*( 1) C 2 0.00524 1.08092 33. RY*( 2) C 2 0.00270 0.51750 34. RY*( 3) C 2 0.00055 1.72734 35. RY*( 4) C 2 0.00015 0.92200 36. RY*( 5) C 2 0.00010 2.20844 37. RY*( 6) C 2 0.00010 0.65430 38. RY*( 7) C 2 0.00005 3.28378 39. RY*( 8) C 2 0.00000 1.45141 40. RY*( 9) C 2 0.00001 2.51654 41. RY*( 10) C 2 0.00001 2.43226 42. RY*( 1) C 3 0.00470 1.06715 43. RY*( 2) C 3 0.00237 0.51515 44. RY*( 3) C 3 0.00036 1.73013 45. RY*( 4) C 3 0.00023 1.06878 46. RY*( 5) C 3 0.00019 0.58184 47. RY*( 6) C 3 0.00007 2.11878 48. RY*( 7) C 3 0.00004 2.91375 49. RY*( 8) C 3 0.00000 1.53595 50. RY*( 9) C 3 0.00001 2.30978 51. RY*( 10) C 3 0.00001 3.00749 52. RY*( 1) C 4 0.00574 0.95558 53. RY*( 2) C 4 0.00295 1.00707 54. RY*( 3) C 4 0.00270 0.44756 55. RY*( 4) C 4 0.00044 0.92510 56. RY*( 5) C 4 0.00036 1.19564 57. RY*( 6) C 4 0.00020 2.04890 58. RY*( 7) C 4 0.00007 3.61314 59. RY*( 8) C 4 0.00002 2.35132 60. RY*( 9) C 4 0.00000 1.57807 61. RY*( 10) C 4 0.00001 2.12847 62. RY*( 1) C 5 0.00574 0.95558 63. RY*( 2) C 5 0.00270 0.44756 64. RY*( 3) C 5 0.00186 1.01626 65. RY*( 4) C 5 0.00044 0.92509 66. RY*( 5) C 5 0.00038 1.19201 67. RY*( 6) C 5 0.00020 2.04891 68. RY*( 7) C 5 0.00007 3.61315 69. RY*( 8) C 5 0.00002 2.35131 70. RY*( 9) C 5 0.00000 1.57807 71. RY*( 10) C 5 0.00001 2.12847 72. RY*( 1) H 6 0.00048 0.38907 73. RY*( 2) H 6 0.00008 2.04666 74. RY*( 3) H 6 0.00005 2.33958 75. RY*( 4) H 6 0.00001 2.83977 76. RY*( 1) H 7 0.00058 0.38834 77. RY*( 2) H 7 0.00006 2.04417 78. RY*( 3) H 7 0.00005 2.34669 79. RY*( 4) H 7 0.00001 2.83985 80. RY*( 1) H 8 0.00048 0.38907 81. RY*( 2) H 8 0.00008 2.04666 82. RY*( 3) H 8 0.00005 2.33958 83. RY*( 4) H 8 0.00001 2.83977 84. RY*( 1) H 9 0.00053 0.36215 85. RY*( 2) H 9 0.00008 2.02041 86. RY*( 3) H 9 0.00003 2.43330 87. RY*( 4) H 9 0.00001 2.70232 88. RY*( 1) H 10 0.00145 0.36021 89. RY*( 2) H 10 0.00027 2.02723 90. RY*( 3) H 10 0.00013 2.31335 91. RY*( 4) H 10 0.00001 2.81661 92. RY*( 1) H 11 0.00053 0.36215 93. RY*( 2) H 11 0.00008 2.02041 94. RY*( 3) H 11 0.00003 2.43330 95. RY*( 4) H 11 0.00001 2.70232 96. RY*( 1) N 12 0.00346 1.43258 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70241 99. RY*( 4) N 12 0.00061 0.70220 100. RY*( 5) N 12 0.00015 1.27939 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00001 3.72950 103. RY*( 8) N 12 0.00002 2.13682 104. RY*( 9) N 12 0.00002 2.13580 105. RY*( 10) N 12 0.00000 1.50482 106. BD*( 1) C 1 - C 2 0.01390 0.36488 107. BD*( 1) C 1 - C 5 0.01345 0.36730 108. BD*( 2) C 1 - C 5 0.23348 -0.17792 111(v),117(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.00994 0.30950 110. BD*( 1) C 2 - C 3 0.01390 0.36489 111. BD*( 2) C 2 - C 3 0.24958 -0.16845 108(v),117(v),37(g),46(g) 112. BD*( 1) C 2 - H 7 0.01065 0.31011 113. BD*( 1) C 3 - C 4 0.01345 0.36729 114. BD*( 1) C 3 - H 8 0.00994 0.30950 115. BD*( 1) C 4 - H 9 0.00962 0.28659 116. BD*( 1) C 4 - N 12 0.01981 0.26858 117. BD*( 2) C 4 - N 12 0.51972 -0.24689 111(v),108(v),53(g),99(g) 46(v),98(g) 118. BD*( 1) C 5 - H 11 0.00962 0.28659 119. BD*( 1) C 5 - N 12 0.01981 0.26858 120. BD*( 1) H 10 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77816 ( 97.0908%) Valence non-Lewis 1.16110 ( 2.7645%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\31-Ja n-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultr afine\\pyridinium opt ptf\\1,1\C,0,-0.71672216,1.21172598,-0.00000117\ C,0,-1.41545839,0.00002617,-0.00000178\C,0,-0.71677209,-1.21169753,0.0 0000179\C,0,0.66690188,-1.19025422,-0.00000078\C,0,0.66694723,1.190230 65,0.00000352\H,0,-1.23465607,2.16345571,-0.00000164\H,0,-2.50070175,0 .00005163,0.00000028\H,0,-1.23473614,-2.16341084,0.0000044\H,0,1.28556 762,-2.07944444,0.00000145\H,0,2.32595285,-0.00004492,-0.00000266\H,0, 1.28565321,2.0793926,0.00000332\N,0,1.30907735,-0.00002658,-0.0000021\ \Version=ES64L-G09RevD.01\State=1-A\HF=-248.6680609\RMSD=9.831e-09\Dip ole=0.7366281,-0.0000175,0.0000014\Quadrupole=5.5538497,2.7535714,-8.3 074212,-0.0000651,-0.0000037,-0.0000051\PG=C01 [X(C5H6N1)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 27.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 04:15:01 2014.