Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350777/Gau-13603.inp" -scrdir="/scratch/webmo-13362/350777/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13604. 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 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------------------- 4-aminopyridine + H (amino) --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.48899 B2 1.38742 B3 1.39905 B4 1.34263 B5 1.34263 B6 1.38742 B7 1.08766 B8 1.08704 B9 1.08704 B10 1.08766 B11 1.0304 B12 1.0304 B13 1.03114 A1 118.83677 A2 116.21792 A3 123.61027 A4 118.03723 A5 122.30411 A6 123.0549 A7 120.17178 A8 116.21793 A9 120.72634 A10 111.3903 A11 111.3903 A12 111.77506 D1 -178.80649 D2 0.28903 D3 -0.04823 D4 -0.54697 D5 -179.78293 D6 179.65528 D7 179.89811 D8 179.96737 D9 -150.64695 D10 -31.03237 D11 89.16034 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 1.488993 3 6 0 1.215380 0.000000 2.158170 4 6 0 1.151586 -0.026143 3.555524 5 7 0 0.000820 -0.055959 4.246532 6 6 0 -1.150325 -0.059880 3.555524 7 6 0 -1.214858 -0.035617 2.158170 8 1 0 -2.174382 -0.039502 1.646011 9 1 0 -2.063814 -0.082568 4.144323 10 1 0 2.065347 -0.022052 4.144323 11 1 0 2.174605 0.024236 1.646011 12 1 0 -0.836248 0.470299 -0.375806 13 1 0 0.822106 0.494604 -0.375806 14 1 0 0.014032 -0.957461 -0.382515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488993 0.000000 3 C 2.476862 1.387424 0.000000 4 C 3.737457 2.365879 1.399054 0.000000 5 N 4.246901 2.758107 2.416515 1.342625 0.000000 6 C 3.737457 2.365879 2.748226 2.302158 1.342625 7 C 2.476862 1.387424 2.430498 2.748226 2.416515 8 H 2.727425 2.180401 3.428461 3.835163 3.390352 9 H 4.630503 3.364063 3.834674 3.269352 2.067333 10 H 4.630503 3.364063 2.160494 1.087042 2.067333 11 H 2.727425 2.180401 1.087662 2.166875 3.390352 12 H 1.030399 2.097133 3.294145 4.433204 4.726906 13 H 1.030399 2.097133 2.611576 3.979333 4.726906 14 H 1.031139 2.102254 2.969014 4.203515 4.716032 6 7 8 9 10 6 C 0.000000 7 C 1.399054 0.000000 8 H 2.166875 1.087662 0.000000 9 H 1.087042 2.160494 2.501128 0.000000 10 H 3.269352 3.834674 4.921094 4.129604 0.000000 11 H 3.835163 3.428461 4.349454 4.921094 2.501128 12 H 3.979333 2.611576 2.477548 4.716370 5.393813 13 H 4.433204 3.294145 3.654032 5.393813 4.716370 14 H 4.203515 2.969014 3.121974 5.057187 5.057187 11 12 13 14 11 H 0.000000 12 H 3.654032 0.000000 13 H 2.477548 1.658532 0.000000 14 H 3.121974 1.661782 1.661782 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.017417 2.307327 0.000000 2 6 0 -0.009437 0.818576 0.000000 3 6 0 -0.003698 0.149187 1.215249 4 6 0 -0.003698 -1.248395 1.151079 5 7 0 -0.003213 -1.939524 0.000000 6 6 0 -0.003698 -1.248395 -1.151079 7 6 0 -0.003698 0.149187 -1.215249 8 1 0 -0.004636 0.661446 -2.174727 9 1 0 -0.005019 -1.837265 -2.064802 10 1 0 -0.005019 -1.837265 2.064802 11 1 0 -0.004636 0.661446 2.174727 12 1 0 -0.458230 2.691774 -0.829266 13 1 0 -0.458230 2.691774 0.829266 14 1 0 0.981724 2.672510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329465 2.4803100 1.7480203 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 0.4173511460D+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 **** 6 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 **** 7 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 **** 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9888623049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 6.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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") (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -302.063586228 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 11 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 13 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 16 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4601891931D-01 E2= -0.1270263401D+00 alpha-beta T2 = 0.2414107788D+00 E2= -0.6983441496D+00 beta-beta T2 = 0.4601891931D-01 E2= -0.1270263401D+00 ANorm= 0.1154750457D+01 E2 = -0.9523968297D+00 EUMP2 = -0.30301598305805D+03 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.92176 -15.73111 -11.50063 -11.44194 -11.44192 Alpha occ. eigenvalues -- -11.42677 -11.42675 -1.53237 -1.41567 -1.26289 Alpha occ. eigenvalues -- -1.20690 -1.04617 -1.04267 -0.97793 -0.96197 Alpha occ. eigenvalues -- -0.91706 -0.83794 -0.82602 -0.78333 -0.77137 Alpha occ. eigenvalues -- -0.70489 -0.69295 -0.57394 -0.56021 -0.51177 Alpha virt. eigenvalues -- -0.06003 -0.03520 -0.02996 0.04229 0.04752 Alpha virt. eigenvalues -- 0.07881 0.13845 0.17351 0.18534 0.18604 Alpha virt. eigenvalues -- 0.18837 0.26410 0.31739 0.32234 0.32944 Alpha virt. eigenvalues -- 0.48280 0.51133 0.55071 0.55890 0.57683 Alpha virt. eigenvalues -- 0.62006 0.63097 0.64006 0.64499 0.64978 Alpha virt. eigenvalues -- 0.72639 0.72644 0.74298 0.76789 0.77312 Alpha virt. eigenvalues -- 0.81342 0.85797 0.87731 0.88068 0.89961 Alpha virt. eigenvalues -- 0.92523 0.92927 0.95369 0.95686 0.98404 Alpha virt. eigenvalues -- 1.00956 1.03450 1.04531 1.14027 1.15791 Alpha virt. eigenvalues -- 1.20805 1.22888 1.27978 1.32572 1.39603 Alpha virt. eigenvalues -- 1.40491 1.52713 1.55214 1.55804 1.61714 Alpha virt. eigenvalues -- 1.61831 1.63465 1.76205 1.88361 1.91680 Alpha virt. eigenvalues -- 1.93897 1.95439 1.97322 2.03461 2.11035 Alpha virt. eigenvalues -- 2.19118 2.26520 2.28710 2.29050 2.31581 Alpha virt. eigenvalues -- 2.34812 2.41052 2.41681 2.49058 2.51446 Alpha virt. eigenvalues -- 2.53531 2.55516 2.72308 2.73835 2.81875 Alpha virt. eigenvalues -- 2.82943 2.86419 2.89240 3.03531 3.06152 Alpha virt. eigenvalues -- 3.25985 3.57556 3.97340 4.28430 4.34758 Alpha virt. eigenvalues -- 4.38684 4.48889 4.56422 4.84948 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.92176 -15.73111 -11.50063 -11.44194 -11.44192 1 1 N 1S 0.99496 -0.00001 -0.00012 0.00000 -0.00002 2 2S 0.02534 -0.00004 0.00048 0.00000 -0.00010 3 2PX -0.00001 0.00000 0.00005 0.00000 0.00000 4 2PY 0.00012 0.00000 0.00003 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S -0.00321 0.00061 0.00022 0.00000 0.00115 7 3PX 0.00007 -0.00003 -0.00025 0.00000 0.00000 8 3PY 0.00079 -0.00024 0.00010 0.00000 -0.00054 9 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 10 4XX -0.00342 -0.00002 0.00020 0.00000 -0.00004 11 4YY -0.00359 0.00000 -0.00084 0.00000 -0.00003 12 4ZZ -0.00342 -0.00001 0.00008 0.00000 -0.00003 13 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 16 2 C 1S 0.00001 -0.00003 0.99564 0.00000 -0.00056 17 2S 0.00017 -0.00015 0.02724 0.00000 -0.00045 18 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 19 2PY 0.00019 0.00004 0.00116 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 21 3S 0.00054 0.00342 -0.01397 0.00000 0.00396 22 3PX 0.00000 0.00001 -0.00005 0.00000 -0.00001 23 3PY 0.00213 -0.00218 0.00199 0.00000 -0.00308 24 3PZ 0.00000 0.00000 0.00000 0.00034 0.00000 25 4XX -0.00006 -0.00007 -0.00219 0.00000 -0.00008 26 4YY 0.00008 -0.00005 -0.00165 0.00000 0.00011 27 4ZZ -0.00003 -0.00002 -0.00143 0.00000 0.00016 28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 31 3 C 1S -0.00001 0.00004 0.00798 0.02716 0.02627 32 2S -0.00002 0.00020 -0.00010 0.00067 0.00093 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00002 0.00005 -0.00003 0.00011 0.00017 35 2PZ 0.00000 0.00001 0.00013 -0.00002 0.00000 36 3S 0.00054 -0.00358 0.00511 0.00379 -0.00132 37 3PX 0.00001 0.00000 0.00000 0.00000 0.00001 38 3PY -0.00041 0.00121 0.00042 -0.00201 0.00023 39 3PZ -0.00052 0.00211 -0.00259 -0.00007 0.00257 40 4XX -0.00003 0.00005 -0.00016 -0.00013 -0.00006 41 4YY -0.00005 0.00002 -0.00040 -0.00041 -0.00047 42 4ZZ 0.00003 0.00002 -0.00024 -0.00026 -0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00003 -0.00006 0.00006 0.00005 0.00003 46 4 C 1S -0.00001 0.00001 0.00005 0.70355 0.70352 47 2S 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0.00000 0.00000 0.00000 68 3PY -0.00002 -0.00303 0.00036 0.00000 -0.00159 69 3PZ 0.00000 0.00000 0.00000 -0.00137 0.00000 70 4XX -0.00001 -0.00315 -0.00007 0.00000 0.00035 71 4YY -0.00001 -0.00281 -0.00005 0.00000 -0.00029 72 4ZZ 0.00000 -0.00256 -0.00006 0.00000 -0.00067 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 -0.00020 0.00000 76 6 C 1S -0.00001 0.00001 0.00005 -0.70355 0.70352 77 2S -0.00004 0.00030 -0.00011 -0.01943 0.01887 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00003 -0.00002 0.00000 -0.00017 0.00007 80 2PZ -0.00001 0.00007 -0.00001 -0.00051 0.00051 81 3S -0.00020 0.00428 -0.00104 0.00787 -0.00399 82 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 83 3PY 0.00002 0.00109 -0.00015 0.00277 0.00034 84 3PZ 0.00010 0.00214 -0.00060 0.00061 0.00204 85 4XX -0.00003 -0.00007 -0.00001 0.00165 -0.00180 86 4YY 0.00001 -0.00018 0.00013 0.00106 -0.00096 87 4ZZ 0.00000 -0.00040 0.00004 0.00118 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9 H 1S 0.00001 0.00003 -0.00003 0.00021 0.00001 109 2S 0.00009 0.00047 -0.00002 -0.00053 0.00188 110 10 H 1S 0.00001 0.00003 -0.00003 -0.00021 0.00001 111 2S 0.00009 0.00047 -0.00002 0.00053 0.00188 112 11 H 1S 0.00003 -0.00008 -0.00005 -0.00007 -0.00017 113 2S 0.00022 -0.00063 0.00037 0.00006 -0.00087 114 12 H 1S 0.00036 -0.00001 -0.00001 0.00004 -0.00002 115 2S 0.00033 0.00002 0.00004 -0.00003 0.00009 116 13 H 1S 0.00036 -0.00001 -0.00001 -0.00004 -0.00002 117 2S 0.00033 0.00002 0.00004 0.00003 0.00009 118 14 H 1S 0.00035 0.00000 -0.00005 0.00000 -0.00003 119 2S 0.00026 0.00004 0.00055 0.00000 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -11.42677 -11.42675 -1.53237 -1.41567 -1.26289 1 1 N 1S 0.00000 0.00002 -0.19274 0.02884 0.04733 2 2S 0.00000 -0.00011 0.41100 -0.06283 -0.10549 3 2PX 0.00000 0.00000 -0.00093 -0.00025 -0.00238 4 2PY 0.00000 0.00004 -0.00386 -0.02085 -0.12535 5 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.42713 -0.07056 -0.12423 7 3PX 0.00000 0.00002 -0.00046 0.00005 -0.00035 8 3PY 0.00000 -0.00013 -0.00124 -0.01025 -0.07004 9 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00004 0.01318 -0.00332 -0.00949 11 4YY 0.00000 0.00013 0.01062 0.00103 0.00908 12 4ZZ 0.00000 0.00007 0.01377 -0.00338 -0.00883 13 4XY 0.00000 0.00001 0.00005 0.00005 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.01208 -0.07068 -0.03739 -0.13576 17 2S 0.00000 -0.00055 0.13379 0.07575 0.26885 18 2PX 0.00000 0.00000 0.00156 0.00013 0.00091 19 2PY 0.00000 0.00018 0.07468 -0.05055 -0.07987 20 2PZ -0.00025 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00956 0.04037 0.00388 0.20646 22 3PX 0.00000 0.00001 0.00086 -0.00012 0.00022 23 3PY 0.00000 -0.00320 -0.00640 0.00965 -0.03583 24 3PZ 0.00234 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00016 -0.00814 -0.00270 -0.01063 26 4YY 0.00000 -0.00054 0.02025 -0.00151 -0.00282 27 4ZZ 0.00000 -0.00080 -0.00217 0.00505 0.01588 28 4XY 0.00000 0.00000 0.00049 -0.00012 -0.00013 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00017 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70349 0.70351 -0.02085 -0.05021 -0.09658 32 2S 0.01981 0.01979 0.03968 0.09280 0.18616 33 2PX 0.00000 0.00000 0.00020 -0.00009 -0.00031 34 2PY 0.00006 0.00006 0.01486 -0.03617 0.03387 35 2PZ -0.00038 -0.00038 -0.02006 -0.03059 -0.07222 36 3S -0.00955 -0.01242 0.02156 0.07868 0.11304 37 3PX 0.00001 0.00002 -0.00085 0.00004 0.00005 38 3PY 0.00047 0.00143 0.00442 -0.00909 0.01362 39 3PZ 0.00157 0.00303 -0.00451 -0.02699 0.01270 40 4XX -0.00168 -0.00166 -0.00183 -0.00502 -0.00796 41 4YY -0.00120 -0.00112 0.00156 0.00656 0.00160 42 4ZZ -0.00129 -0.00108 0.00234 0.00225 0.01192 43 4XY 0.00000 0.00000 -0.00005 -0.00001 -0.00005 44 4XZ 0.00000 0.00000 0.00003 0.00001 0.00002 45 4YZ -0.00007 -0.00012 -0.00276 0.00118 -0.00479 46 4 C 1S -0.02753 -0.02659 -0.00742 -0.09554 0.01086 47 2S -0.00086 -0.00088 0.01471 0.18562 -0.02132 48 2PX 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0.06470 -0.02731 69 3PZ -0.00030 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00018 -0.00077 -0.01302 0.00562 71 4YY 0.00000 0.00026 0.00036 0.00470 0.00123 72 4ZZ 0.00000 0.00028 0.00035 0.00807 -0.00547 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02753 -0.02659 -0.00742 -0.09554 0.01086 77 2S 0.00086 -0.00088 0.01471 0.18562 -0.02132 78 2PX 0.00000 0.00000 -0.00004 0.00002 -0.00007 79 2PY 0.00009 -0.00012 0.00499 -0.01708 0.09633 80 2PZ 0.00003 -0.00001 0.00560 0.09717 -0.05717 81 3S -0.00353 0.00570 0.00369 0.05056 0.01153 82 3PX 0.00000 0.00000 0.00047 -0.00005 0.00001 83 3PY -0.00119 0.00195 0.00008 0.00195 0.01149 84 3PZ -0.00068 0.00164 -0.00430 -0.02231 0.01236 85 4XX 0.00000 -0.00004 -0.00074 -0.01073 0.00177 86 4YY 0.00026 -0.00025 0.00090 0.00217 0.00884 87 4ZZ 0.00014 -0.00013 0.00050 0.01549 -0.01118 88 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 89 4XZ 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0.00002 -0.00073 -0.00301 119 2S 0.00000 0.00002 0.00015 -0.00307 -0.00245 116 117 118 119 116 13 H 1S 0.17969 117 2S 0.02732 0.01581 118 14 H 1S -0.00073 -0.00301 0.18116 119 2S -0.00307 -0.00245 0.02836 0.01679 Gross orbital populations: 1 1 1 N 1S 1.99542 2 2S 0.76505 3 2PX 0.84395 4 2PY 0.83716 5 2PZ 0.84415 6 3S 0.83370 7 3PX 0.57375 8 3PY 0.52192 9 3PZ 0.58631 10 4XX 0.02640 11 4YY 0.01715 12 4ZZ 0.02627 13 4XY 0.01104 14 4XZ 0.00819 15 4YZ 0.00952 16 2 C 1S 1.99656 17 2S 0.67703 18 2PX 0.59738 19 2PY 0.54894 20 2PZ 0.80947 21 3S 0.40159 22 3PX 0.46979 23 3PY 0.05327 24 3PZ 0.17644 25 4XX -0.01792 26 4YY 0.02620 27 4ZZ 0.02982 28 4XY 0.00499 29 4XZ 0.01108 30 4YZ 0.01481 31 3 C 1S 1.99659 32 2S 0.66598 33 2PX 0.54846 34 2PY 0.74702 35 2PZ 0.72169 36 3S 0.48951 37 3PX 0.48128 38 3PY 0.25907 39 3PZ 0.28737 40 4XX -0.01840 41 4YY 0.02288 42 4ZZ 0.02860 43 4XY 0.00502 44 4XZ 0.00472 45 4YZ 0.01629 46 4 C 1S 1.99658 47 2S 0.68524 48 2PX 0.47029 49 2PY 0.73879 50 2PZ 0.73576 51 3S 0.43485 52 3PX 0.37375 53 3PY 0.17138 54 3PZ 0.22855 55 4XX -0.02084 56 4YY 0.02575 57 4ZZ 0.03583 58 4XY 0.00715 59 4XZ 0.00646 60 4YZ 0.02408 61 5 N 1S 1.99620 62 2S 0.80055 63 2PX 0.59334 64 2PY 0.98665 65 2PZ 0.75768 66 3S 0.93819 67 3PX 0.50585 68 3PY 0.58069 69 3PZ 0.27574 70 4XX -0.01098 71 4YY -0.00601 72 4ZZ 0.01813 73 4XY 0.00806 74 4XZ 0.00597 75 4YZ 0.02051 76 6 C 1S 1.99658 77 2S 0.68524 78 2PX 0.47029 79 2PY 0.73879 80 2PZ 0.73576 81 3S 0.43485 82 3PX 0.37375 83 3PY 0.17138 84 3PZ 0.22855 85 4XX -0.02084 86 4YY 0.02575 87 4ZZ 0.03583 88 4XY 0.00715 89 4XZ 0.00646 90 4YZ 0.02408 91 7 C 1S 1.99659 92 2S 0.66598 93 2PX 0.54846 94 2PY 0.74702 95 2PZ 0.72169 96 3S 0.48951 97 3PX 0.48128 98 3PY 0.25907 99 3PZ 0.28737 100 4XX -0.01840 101 4YY 0.02288 102 4ZZ 0.02860 103 4XY 0.00502 104 4XZ 0.00472 105 4YZ 0.01629 106 8 H 1S 0.51235 107 2S 0.22311 108 9 H 1S 0.51934 109 2S 0.21183 110 10 H 1S 0.51934 111 2S 0.21183 112 11 H 1S 0.51235 113 2S 0.22311 114 12 H 1S 0.46216 115 2S 0.05823 116 13 H 1S 0.46216 117 2S 0.05823 118 14 H 1S 0.46248 119 2S 0.05413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938371 0.158577 -0.050469 0.001446 0.000092 0.001446 2 C 0.158577 4.798531 0.539878 -0.043739 -0.024095 -0.043739 3 C -0.050469 0.539878 5.070715 0.485418 -0.051803 -0.029193 4 C 0.001446 -0.043739 0.485418 4.695826 0.471364 -0.066182 5 N 0.000092 -0.024095 -0.051803 0.471364 6.724504 0.471364 6 C 0.001446 -0.043739 -0.029193 -0.066182 0.471364 4.695826 7 C -0.050469 0.539878 -0.032036 -0.029193 -0.051803 0.485418 8 H -0.001220 -0.037665 0.001543 0.000041 0.002189 -0.007636 9 H -0.000063 0.002754 -0.000465 0.003803 -0.036744 0.402364 10 H -0.000063 0.002754 -0.050748 0.402364 -0.036744 0.003803 11 H -0.001220 -0.037665 0.371161 -0.007636 0.002189 0.000041 12 H 0.303298 -0.020601 0.001387 -0.000021 0.000014 0.000124 13 H 0.303298 -0.020601 0.001704 0.000124 0.000014 -0.000021 14 H 0.296950 -0.014812 -0.001022 -0.000019 0.000019 -0.000019 7 8 9 10 11 12 1 N -0.050469 -0.001220 -0.000063 -0.000063 -0.001220 0.303298 2 C 0.539878 -0.037665 0.002754 0.002754 -0.037665 -0.020601 3 C -0.032036 0.001543 -0.000465 -0.050748 0.371161 0.001387 4 C -0.029193 0.000041 0.003803 0.402364 -0.007636 -0.000021 5 N -0.051803 0.002189 -0.036744 -0.036744 0.002189 0.000014 6 C 0.485418 -0.007636 0.402364 0.003803 0.000041 0.000124 7 C 5.070715 0.371161 -0.050748 -0.000465 0.001543 0.001704 8 H 0.371161 0.404811 0.000029 0.000008 -0.000052 0.002100 9 H -0.050748 0.000029 0.410246 -0.000008 0.000008 -0.000002 10 H -0.000465 0.000008 -0.000008 0.410246 0.000029 0.000002 11 H 0.001543 -0.000052 0.000008 0.000029 0.404811 -0.000039 12 H 0.001704 0.002100 -0.000002 0.000002 -0.000039 0.250133 13 H 0.001387 -0.000039 0.000002 -0.000002 0.002100 -0.008440 14 H -0.001022 0.000190 0.000001 0.000001 0.000190 -0.009261 13 14 1 N 0.303298 0.296950 2 C -0.020601 -0.014812 3 C 0.001704 -0.001022 4 C 0.000124 -0.000019 5 N 0.000014 0.000019 6 C -0.000021 -0.000019 7 C 0.001387 -0.001022 8 H -0.000039 0.000190 9 H 0.000002 0.000001 10 H -0.000002 0.000001 11 H 0.002100 0.000190 12 H -0.008440 -0.009261 13 H 0.250133 -0.009261 14 H -0.009261 0.254664 Mulliken charges: 1 1 N -0.899975 2 C 0.200543 3 C -0.256071 4 C 0.086403 5 N -0.470561 6 C 0.086403 7 C -0.256071 8 H 0.264538 9 H 0.268824 10 H 0.268824 11 H 0.264538 12 H 0.479603 13 H 0.479603 14 H 0.483399 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.542630 2 C 0.200543 3 C 0.008467 4 C 0.355227 5 N -0.470561 6 C 0.355227 7 C 0.008467 Electronic spatial extent (au): = 669.2037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0925 Y= 9.9272 Z= 0.0000 Tot= 9.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3572 YY= -14.8805 ZZ= -27.2754 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8528 YY= 12.6239 ZZ= 0.2289 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8277 YYY= 93.5402 ZZZ= 0.0000 XYY= 0.4299 XXY= 10.7062 XXZ= 0.0000 XZZ= -1.3778 YZZ= 1.2014 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.1067 YYYY= -370.4179 ZZZZ= -224.4695 XXXY= 3.4853 XXXZ= 0.0000 YYYX= -0.2462 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.6106 XXZZ= -58.1045 YYZZ= -91.0313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0652 N-N= 2.829888623049D+02 E-N=-1.260277918596D+03 KE= 3.012069378634D+02 Symmetry A' KE= 2.175005574532D+02 Symmetry A" KE= 8.370638041015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.921762 22.076624 2 O -15.731113 22.088803 3 O -11.500630 16.005330 4 O -11.441936 16.005042 5 O -11.441920 16.004575 6 O -11.426772 16.002163 7 O -11.426750 16.003448 8 O -1.532373 1.798321 9 O -1.415666 1.777283 10 O -1.262894 1.751791 11 O -1.206905 1.598222 12 O -1.046172 1.468992 13 O -1.042674 1.628778 14 O -0.977929 1.373986 15 O -0.961968 1.498125 16 O -0.917064 1.292576 17 O -0.837940 1.349052 18 O -0.826020 1.584073 19 O -0.783329 1.434624 20 O -0.771370 1.205642 21 O -0.704894 1.013768 22 O -0.692949 1.426982 23 O -0.573938 1.878013 24 O -0.560214 1.273308 25 O -0.511775 1.063948 26 V -0.060034 1.357257 27 V -0.035199 1.187802 28 V -0.029965 0.991328 29 V 0.042293 0.947813 30 V 0.047521 0.991056 31 V 0.078805 1.138386 32 V 0.138449 0.905470 33 V 0.173508 1.001417 34 V 0.185344 1.034684 35 V 0.186041 1.720911 36 V 0.188373 1.654367 37 V 0.264098 1.670402 38 V 0.317391 1.471497 39 V 0.322336 1.505303 40 V 0.329436 1.437555 41 V 0.482798 1.814044 42 V 0.511328 1.733124 43 V 0.550707 1.935220 44 V 0.558900 1.998655 45 V 0.576833 1.798990 46 V 0.620056 2.072225 47 V 0.630970 2.364624 48 V 0.640061 1.986551 49 V 0.644991 1.913090 50 V 0.649784 2.047966 51 V 0.726392 2.954906 52 V 0.726435 2.318454 53 V 0.742980 2.194701 54 V 0.767894 2.536166 55 V 0.773118 2.335011 56 V 0.813416 2.763252 57 V 0.857975 1.967392 58 V 0.877314 3.088970 59 V 0.880682 3.217465 60 V 0.899610 2.899399 61 V 0.925234 2.886980 62 V 0.929271 2.851125 63 V 0.953695 2.667230 64 V 0.956861 2.120562 65 V 0.984041 2.912503 66 V 1.009556 2.697264 67 V 1.034500 2.788523 68 V 1.045308 2.725180 69 V 1.140274 2.613840 70 V 1.157911 2.455446 71 V 1.208052 2.787801 72 V 1.228878 2.450904 73 V 1.279777 2.366367 74 V 1.325719 2.414068 75 V 1.396026 2.508602 76 V 1.404910 2.503867 77 V 1.527127 2.621850 78 V 1.552136 2.640971 79 V 1.558043 2.622412 80 V 1.617141 2.704248 81 V 1.618308 2.773253 82 V 1.634648 2.737296 83 V 1.762054 2.773712 84 V 1.883608 3.150850 85 V 1.916804 3.203662 86 V 1.938968 3.206041 87 V 1.954391 3.139516 88 V 1.973216 3.280430 89 V 2.034609 3.280358 90 V 2.110349 3.567343 91 V 2.191175 3.667331 92 V 2.265197 3.416538 93 V 2.287098 3.588413 94 V 2.290499 3.630857 95 V 2.315808 3.716963 96 V 2.348121 3.662121 97 V 2.410517 3.717907 98 V 2.416813 3.613074 99 V 2.490582 3.644164 100 V 2.514456 3.933487 101 V 2.535314 3.789720 102 V 2.555161 3.699677 103 V 2.723076 4.195851 104 V 2.738349 4.093653 105 V 2.818750 4.527320 106 V 2.829427 4.456142 107 V 2.864186 3.987292 108 V 2.892396 4.532114 109 V 3.035313 4.724250 110 V 3.061520 4.741699 111 V 3.259845 5.060778 112 V 3.575560 5.323365 113 V 3.973402 10.179299 114 V 4.284296 10.245622 115 V 4.347576 10.193780 116 V 4.386840 10.469900 117 V 4.488894 10.035947 118 V 4.564224 10.157183 119 V 4.849485 10.257495 Total kinetic energy from orbitals= 3.012069378634D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-aminopyridine + H (amino) Storage needed: 43204 in NPA, 57212 in NBO ( 33553312 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99960 -15.75295 2 N 1 S Val( 2S) 1.38715 -1.05455 3 N 1 S Ryd( 3S) 0.00003 1.53389 4 N 1 S Ryd( 4S) 0.00000 3.91680 5 N 1 px Val( 2p) 1.49722 -0.61347 6 N 1 px Ryd( 3p) 0.00033 0.80836 7 N 1 py Val( 2p) 1.40872 -0.58502 8 N 1 py Ryd( 3p) 0.00092 0.71982 9 N 1 pz Val( 2p) 1.49829 -0.61461 10 N 1 pz Ryd( 3p) 0.00272 0.86502 11 N 1 dxy Ryd( 3d) 0.00129 1.92510 12 N 1 dxz Ryd( 3d) 0.00114 2.16274 13 N 1 dyz Ryd( 3d) 0.00101 2.10150 14 N 1 dx2y2 Ryd( 3d) 0.00124 2.32034 15 N 1 dz2 Ryd( 3d) 0.00118 2.17469 16 C 2 S Cor( 1S) 1.99878 -11.34919 17 C 2 S Val( 2S) 0.86017 -0.34136 18 C 2 S Ryd( 3S) 0.00108 0.97389 19 C 2 S Ryd( 4S) 0.00008 4.29616 20 C 2 px Val( 2p) 1.07547 -0.29914 21 C 2 px Ryd( 3p) 0.00331 0.67608 22 C 2 py Val( 2p) 0.76748 -0.16582 23 C 2 py Ryd( 3p) 0.00565 1.10233 24 C 2 pz Val( 2p) 1.13097 -0.26756 25 C 2 pz Ryd( 3p) 0.00552 0.88856 26 C 2 dxy Ryd( 3d) 0.00047 1.98630 27 C 2 dxz Ryd( 3d) 0.00137 2.01611 28 C 2 dyz Ryd( 3d) 0.00100 2.54715 29 C 2 dx2y2 Ryd( 3d) 0.00152 2.36278 30 C 2 dz2 Ryd( 3d) 0.00170 2.57506 31 C 3 S Cor( 1S) 1.99894 -11.26716 32 C 3 S Val( 2S) 0.97140 -0.36356 33 C 3 S Ryd( 3S) 0.00087 1.18325 34 C 3 S Ryd( 4S) 0.00002 4.26831 35 C 3 px Val( 2p) 1.03732 -0.25498 36 C 3 px Ryd( 3p) 0.00172 0.66840 37 C 3 py Val( 2p) 1.12300 -0.23517 38 C 3 py Ryd( 3p) 0.00646 0.84716 39 C 3 pz Val( 2p) 1.15977 -0.22760 40 C 3 pz Ryd( 3p) 0.00434 1.07943 41 C 3 dxy Ryd( 3d) 0.00056 2.01432 42 C 3 dxz Ryd( 3d) 0.00080 1.96549 43 C 3 dyz Ryd( 3d) 0.00133 2.51691 44 C 3 dx2y2 Ryd( 3d) 0.00078 2.51302 45 C 3 dz2 Ryd( 3d) 0.00107 2.50026 46 C 4 S Cor( 1S) 1.99922 -11.29806 47 C 4 S Val( 2S) 0.93739 -0.32767 48 C 4 S Ryd( 3S) 0.00170 1.09955 49 C 4 S Ryd( 4S) 0.00006 4.11902 50 C 4 px Val( 2p) 0.84985 -0.19340 51 C 4 px Ryd( 3p) 0.00131 0.66243 52 C 4 py Val( 2p) 1.02220 -0.14695 53 C 4 py Ryd( 3p) 0.01026 0.77761 54 C 4 pz Val( 2p) 1.05150 -0.16570 55 C 4 pz Ryd( 3p) 0.00909 0.99486 56 C 4 dxy Ryd( 3d) 0.00091 2.07870 57 C 4 dxz Ryd( 3d) 0.00088 2.11355 58 C 4 dyz Ryd( 3d) 0.00175 2.67077 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.55088 60 C 4 dz2 Ryd( 3d) 0.00196 2.55147 61 N 5 S Cor( 1S) 1.99945 -15.52925 62 N 5 S Val( 2S) 1.37957 -0.79390 63 N 5 S Ryd( 3S) 0.00021 1.92595 64 N 5 S Ryd( 4S) 0.00000 4.07223 65 N 5 px Val( 2p) 1.12845 -0.30104 66 N 5 px Ryd( 3p) 0.00032 0.95241 67 N 5 py Val( 2p) 1.71086 -0.48587 68 N 5 py Ryd( 3p) 0.00613 1.00601 69 N 5 pz Val( 2p) 1.21102 -0.31938 70 N 5 pz Ryd( 3p) 0.00370 1.29033 71 N 5 dxy Ryd( 3d) 0.00402 1.89179 72 N 5 dxz Ryd( 3d) 0.00037 1.91578 73 N 5 dyz Ryd( 3d) 0.00584 2.53374 74 N 5 dx2y2 Ryd( 3d) 0.00391 2.08153 75 N 5 dz2 Ryd( 3d) 0.00170 2.34350 76 C 6 S Cor( 1S) 1.99922 -11.29806 77 C 6 S Val( 2S) 0.93739 -0.32767 78 C 6 S Ryd( 3S) 0.00170 1.09955 79 C 6 S Ryd( 4S) 0.00006 4.11902 80 C 6 px Val( 2p) 0.84985 -0.19340 81 C 6 px Ryd( 3p) 0.00131 0.66243 82 C 6 py Val( 2p) 1.02220 -0.14695 83 C 6 py Ryd( 3p) 0.01026 0.77761 84 C 6 pz Val( 2p) 1.05150 -0.16570 85 C 6 pz Ryd( 3p) 0.00909 0.99486 86 C 6 dxy Ryd( 3d) 0.00091 2.07870 87 C 6 dxz Ryd( 3d) 0.00088 2.11355 88 C 6 dyz Ryd( 3d) 0.00175 2.67077 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.55088 90 C 6 dz2 Ryd( 3d) 0.00196 2.55147 91 C 7 S Cor( 1S) 1.99894 -11.26716 92 C 7 S Val( 2S) 0.97140 -0.36356 93 C 7 S Ryd( 3S) 0.00087 1.18325 94 C 7 S Ryd( 4S) 0.00002 4.26831 95 C 7 px Val( 2p) 1.03732 -0.25498 96 C 7 px Ryd( 3p) 0.00172 0.66840 97 C 7 py Val( 2p) 1.12300 -0.23517 98 C 7 py Ryd( 3p) 0.00646 0.84716 99 C 7 pz Val( 2p) 1.15977 -0.22760 100 C 7 pz Ryd( 3p) 0.00434 1.07943 101 C 7 dxy Ryd( 3d) 0.00056 2.01432 102 C 7 dxz Ryd( 3d) 0.00080 1.96549 103 C 7 dyz Ryd( 3d) 0.00133 2.51691 104 C 7 dx2y2 Ryd( 3d) 0.00078 2.51302 105 C 7 dz2 Ryd( 3d) 0.00107 2.50026 106 H 8 S Val( 1S) 0.73775 0.02325 107 H 8 S Ryd( 2S) 0.00052 0.54344 108 H 9 S Val( 1S) 0.74369 0.06800 109 H 9 S Ryd( 2S) 0.00071 0.57367 110 H 10 S Val( 1S) 0.74369 0.06800 111 H 10 S Ryd( 2S) 0.00071 0.57367 112 H 11 S Val( 1S) 0.73775 0.02325 113 H 11 S Ryd( 2S) 0.00052 0.54344 114 H 12 S Val( 1S) 0.51016 0.04637 115 H 12 S Ryd( 2S) 0.00090 0.50390 116 H 13 S Val( 1S) 0.51016 0.04637 117 H 13 S Ryd( 2S) 0.00090 0.50390 118 H 14 S Val( 1S) 0.50609 0.04991 119 H 14 S Ryd( 2S) 0.00077 0.48869 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.80085 1.99960 5.79137 0.00987 7.80085 C 2 0.14543 1.99878 3.83409 0.02169 5.85457 C 3 -0.30838 1.99894 4.29148 0.01796 6.30838 C 4 0.11103 1.99922 3.86094 0.02880 5.88897 N 5 -0.45558 1.99945 5.42991 0.02621 7.45558 C 6 0.11103 1.99922 3.86094 0.02880 5.88897 C 7 -0.30838 1.99894 4.29148 0.01796 6.30838 H 8 0.26173 0.00000 0.73775 0.00052 0.73827 H 9 0.25560 0.00000 0.74369 0.00071 0.74440 H 10 0.25560 0.00000 0.74369 0.00071 0.74440 H 11 0.26173 0.00000 0.73775 0.00052 0.73827 H 12 0.48894 0.00000 0.51016 0.00090 0.51106 H 13 0.48894 0.00000 0.51016 0.00090 0.51106 H 14 0.49314 0.00000 0.50609 0.00077 0.50686 ======================================================================= * Total * 1.00000 13.99417 35.84951 0.15633 50.00000 Natural Population -------------------------------------------------------- Core 13.99417 ( 99.9583% of 14) Valence 35.84951 ( 99.5820% of 36) Natural Minimal Basis 49.84367 ( 99.6873% of 50) Natural Rydberg Basis 0.15633 ( 0.3127% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.39)2p( 4.40)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.97)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.97)2p( 3.32)3p( 0.01) C 4 [core]2S( 0.94)2p( 2.92)3p( 0.02)3d( 0.01) N 5 [core]2S( 1.38)2p( 4.05)3p( 0.01)3d( 0.02) C 6 [core]2S( 0.94)2p( 2.92)3p( 0.02)3d( 0.01) C 7 [core]2S( 0.97)2p( 3.32)3p( 0.01) H 8 1S( 0.74) H 9 1S( 0.74) H 10 1S( 0.74) H 11 1S( 0.74) H 12 1S( 0.51) H 13 1S( 0.51) H 14 1S( 0.51) 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 46.97860 3.02140 7 14 0 4 3 3 0.43 2(2) 1.90 46.97860 3.02140 7 14 0 4 3 3 0.43 3(1) 1.80 46.97860 3.02140 7 14 0 4 3 3 0.43 4(2) 1.80 46.97860 3.02140 7 14 0 4 3 3 0.43 5(1) 1.70 47.62164 2.37836 7 15 0 3 2 3 0.43 6(2) 1.70 47.62164 2.37836 7 15 0 3 2 3 0.43 7(1) 1.60 48.16022 1.83978 7 16 0 2 1 3 0.43 8(2) 1.60 48.16022 1.83978 7 16 0 2 1 3 0.43 9(1) 1.50 48.05377 1.94623 7 16 0 2 0 5 0.75 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000022) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000022) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 10(2) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 11(3) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 12(4) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 13(5) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 14(6) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 15(7) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 16(8) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 17(9) 1.50 46.89741 3.10259 7 15 0 3 2 6 0.75 18(1) 1.60 48.16022 1.83978 7 16 0 2 1 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 13.99418 ( 99.958% of 14) Valence Lewis 34.16604 ( 94.906% of 36) ================== ============================ Total Lewis 48.16022 ( 96.320% of 50) ----------------------------------------------------- Valence non-Lewis 1.75370 ( 3.507% of 50) Rydberg non-Lewis 0.08609 ( 0.172% of 50) ================== ============================ Total non-Lewis 1.83978 ( 3.680% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99446) BD ( 1) N 1 - C 2 ( 66.19%) 0.8136* N 1 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) 0.0000 0.5631 0.0018 0.0009 -0.0134 -0.0009 -0.8258 0.0095 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0211 -0.0129 ( 33.81%) 0.5815* C 2 s( 22.60%)p 3.41( 77.13%)d 0.01( 0.27%) -0.0001 0.4749 -0.0225 -0.0055 0.0104 -0.0001 0.8778 0.0252 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0448 -0.0262 2. (1.99325) BD ( 1) N 1 - H 12 ( 74.59%) 0.8637* N 1 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.10%) -0.0001 0.4773 0.0001 -0.0004 -0.4021 -0.0004 0.3318 0.0128 -0.7066 0.0065 -0.0095 0.0194 -0.0165 0.0020 0.0144 ( 25.41%) 0.5041* H 12 s(100.00%) 1.0000 -0.0029 3. (1.99325) BD ( 1) N 1 - H 13 ( 74.59%) 0.8637* N 1 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.10%) -0.0001 0.4773 0.0001 -0.0004 -0.4021 -0.0004 0.3318 0.0128 0.7066 -0.0065 -0.0095 -0.0194 0.0165 0.0020 0.0144 ( 25.41%) 0.5041* H 13 s(100.00%) 1.0000 -0.0029 4. (1.99026) BD ( 1) N 1 - H 14 ( 74.86%) 0.8652* N 1 s( 22.68%)p 3.40( 77.22%)d 0.00( 0.09%) -0.0001 0.4763 -0.0021 0.0000 0.8217 0.0026 0.3112 0.0115 0.0000 0.0000 0.0183 0.0000 0.0000 0.0200 -0.0144 ( 25.14%) 0.5014* H 14 s(100.00%) 1.0000 -0.0037 5. (1.97825) BD ( 1) C 2 - C 3 ( 51.86%) 0.7202* C 2 s( 38.65%)p 1.59( 61.27%)d 0.00( 0.08%) -0.0002 0.6217 0.0052 0.0017 0.0016 -0.0001 -0.3359 0.0110 0.7068 0.0112 -0.0003 0.0007 -0.0173 -0.0018 0.0226 ( 48.14%) 0.6938* C 3 s( 33.53%)p 1.98( 66.38%)d 0.00( 0.09%) -0.0001 0.5788 -0.0140 -0.0003 -0.0033 -0.0005 0.4349 0.0394 -0.6878 -0.0062 -0.0001 0.0002 -0.0228 -0.0072 0.0194 6. (1.71965) BD ( 2) C 2 - C 3 ( 51.43%) 0.7172* C 2 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0076 -0.0006 0.0001 0.9993 -0.0287 -0.0077 0.0003 0.0008 0.0005 -0.0156 0.0159 0.0001 0.0002 -0.0001 ( 48.57%) 0.6969* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0015 -0.0003 0.0001 0.9995 -0.0109 0.0008 -0.0001 -0.0030 0.0000 -0.0019 -0.0309 -0.0001 -0.0003 0.0003 7. (1.97825) BD ( 1) C 2 - C 7 ( 51.86%) 0.7202* C 2 s( 38.65%)p 1.59( 61.27%)d 0.00( 0.08%) -0.0002 0.6217 0.0052 0.0017 0.0027 -0.0001 -0.3359 0.0110 -0.7068 -0.0112 -0.0003 -0.0006 0.0173 -0.0018 0.0226 ( 48.14%) 0.6938* C 7 s( 33.53%)p 1.98( 66.38%)d 0.00( 0.09%) -0.0001 0.5788 -0.0140 -0.0003 -0.0027 -0.0005 0.4349 0.0394 0.6878 0.0062 -0.0001 -0.0001 0.0228 -0.0072 0.0194 8. (1.98046) BD ( 1) C 3 - C 4 ( 52.33%) 0.7234* C 3 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) -0.0003 0.5912 -0.0070 0.0014 -0.0003 0.0001 -0.8048 -0.0230 -0.0131 0.0343 0.0000 0.0000 0.0072 -0.0256 -0.0129 ( 47.67%) 0.6905* C 4 s( 36.88%)p 1.71( 63.01%)d 0.00( 0.11%) 0.0001 0.6073 -0.0052 0.0002 -0.0001 0.0001 0.7923 0.0206 0.0212 0.0393 0.0000 0.0000 0.0000 -0.0272 -0.0181 9. (1.98135) BD ( 1) C 3 - H 11 ( 63.05%) 0.7941* C 3 s( 31.46%)p 2.18( 68.45%)d 0.00( 0.09%) -0.0004 0.5607 0.0153 -0.0011 0.0010 0.0005 0.4006 -0.0243 0.7234 -0.0053 -0.0001 -0.0003 0.0217 -0.0077 0.0186 ( 36.95%) 0.6078* H 11 s(100.00%) 1.0000 0.0015 10. (1.98790) BD ( 1) C 4 - N 5 ( 40.56%) 0.6369* C 4 s( 31.24%)p 2.20( 68.64%)d 0.00( 0.12%) -0.0001 0.5583 -0.0262 0.0001 0.0012 0.0000 -0.4055 -0.0741 -0.7184 -0.0209 0.0000 -0.0001 0.0253 -0.0051 0.0227 ( 59.44%) 0.7710* N 5 s( 35.70%)p 1.79( 63.96%)d 0.01( 0.34%) -0.0002 0.5974 -0.0051 -0.0001 0.0006 0.0000 0.3765 -0.0147 0.7050 0.0244 0.0000 0.0000 0.0486 -0.0266 0.0186 11. (1.67107) BD ( 2) C 4 - N 5 ( 39.64%) 0.6296* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 -0.0004 0.0000 -0.0001 0.9991 -0.0251 0.0004 0.0001 0.0011 0.0000 0.0009 -0.0355 0.0000 0.0001 0.0000 ( 60.36%) 0.7769* N 5 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0001 0.0001 0.0000 0.9982 -0.0033 -0.0008 0.0001 -0.0005 -0.0001 0.0599 0.0060 0.0000 0.0000 0.0001 12. (1.98347) BD ( 1) C 4 - H 10 ( 62.96%) 0.7935* C 4 s( 31.83%)p 2.14( 68.06%)d 0.00( 0.11%) -0.0004 0.5638 0.0201 -0.0004 -0.0003 0.0000 -0.4487 -0.0002 0.6915 -0.0326 0.0000 -0.0001 -0.0260 -0.0070 0.0197 ( 37.04%) 0.6086* H 10 s(100.00%) 1.0000 0.0028 13. (1.98790) BD ( 1) N 5 - C 6 ( 59.44%) 0.7710* N 5 s( 35.70%)p 1.79( 63.96%)d 0.01( 0.34%) -0.0002 0.5974 -0.0051 -0.0001 -0.0001 0.0000 0.3765 -0.0147 -0.7050 -0.0244 0.0000 0.0000 -0.0486 -0.0266 0.0186 ( 40.56%) 0.6369* C 6 s( 31.24%)p 2.20( 68.64%)d 0.00( 0.12%) -0.0001 0.5583 -0.0262 0.0001 0.0010 0.0000 -0.4055 -0.0741 0.7184 0.0209 0.0000 0.0001 -0.0253 -0.0051 0.0227 14. (1.98046) BD ( 1) C 6 - C 7 ( 47.67%) 0.6905* C 6 s( 36.88%)p 1.71( 63.01%)d 0.00( 0.11%) 0.0001 0.6073 -0.0052 0.0002 0.0002 0.0000 0.7923 0.0206 -0.0212 -0.0393 0.0000 0.0000 0.0000 -0.0272 -0.0181 ( 52.33%) 0.7234* C 7 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) -0.0003 0.5912 -0.0070 0.0014 -0.0002 0.0001 -0.8048 -0.0230 0.0131 -0.0343 0.0000 0.0000 -0.0072 -0.0256 -0.0129 15. (1.98347) BD ( 1) C 6 - H 9 ( 62.96%) 0.7935* C 6 s( 31.83%)p 2.14( 68.06%)d 0.00( 0.11%) 0.0004 -0.5638 -0.0201 0.0004 0.0007 0.0000 0.4487 0.0002 0.6915 -0.0326 0.0000 0.0000 -0.0260 0.0070 -0.0197 ( 37.04%) 0.6086* H 9 s(100.00%) -1.0000 -0.0028 16. (1.98135) BD ( 1) C 7 - H 8 ( 63.05%) 0.7941* C 7 s( 31.46%)p 2.18( 68.45%)d 0.00( 0.09%) 0.0004 -0.5607 -0.0153 0.0011 0.0014 -0.0006 -0.4006 0.0243 0.7235 -0.0053 0.0001 -0.0002 0.0217 0.0077 -0.0186 ( 36.95%) 0.6078* H 8 s(100.00%) -1.0000 -0.0015 17. (1.99960) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99878) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 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 19. (1.99895) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99923) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99923) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99895) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.94255) LP ( 1) N 5 s( 28.48%)p 2.51( 71.36%)d 0.01( 0.16%) -0.0003 0.5336 0.0069 0.0002 -0.0008 0.0000 -0.8446 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0339 0.0211 25. (0.85128) LP*( 1) C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0003 -0.0001 0.0000 -0.9992 0.0293 0.0001 0.0000 0.0012 -0.0002 -0.0154 -0.0241 0.0000 -0.0001 0.0001 26. (1.03869) LP ( 1) C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0024 0.0002 0.0002 0.9993 -0.0241 0.0016 -0.0007 0.0009 -0.0003 -0.0108 0.0248 0.0002 -0.0003 0.0003 27. (0.00283) RY*( 1) N 1 s( 0.00%)p 1.00( 92.79%)d 0.08( 7.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.9632 0.0000 0.0221 -0.2676 0.0000 0.0000 28. (0.00088) RY*( 2) N 1 s( 0.00%)p 1.00( 34.28%)d 1.92( 65.72%) 0.0000 0.0011 -0.0031 0.0052 0.0207 0.5829 -0.0012 -0.0515 0.0000 0.0000 -0.7966 0.0000 0.0000 -0.0889 0.1212 29. (0.00014) RY*( 3) N 1 s( 6.67%)p13.18( 87.88%)d 0.82( 5.45%) 0.0000 -0.0214 0.2462 -0.0750 0.0022 -0.0978 -0.0077 0.9323 0.0000 0.0000 -0.1549 0.0000 0.0000 0.1741 -0.0139 30. (0.00003) RY*( 4) N 1 s( 5.03%)p 8.83( 44.43%)d10.04( 50.53%) 31. (0.00002) RY*( 5) N 1 s( 0.00%)p 1.00( 2.00%)d49.08( 98.00%) 32. (0.00001) RY*( 6) N 1 s( 89.35%)p 0.09( 7.92%)d 0.03( 2.73%) 33. (0.00000) RY*( 7) N 1 s( 98.73%)p 0.01( 0.95%)d 0.00( 0.33%) 34. (0.00001) RY*( 8) N 1 s( 0.00%)p 1.00( 5.34%)d17.72( 94.66%) 35. (0.00000) RY*( 9) N 1 s( 0.21%)p24.55( 5.22%)d99.99( 94.56%) 36. (0.00001) RY*(10) N 1 s( 0.05%)p99.99( 19.48%)d99.99( 80.46%) 37. (0.00575) RY*( 1) C 2 s( 10.47%)p 7.71( 80.73%)d 0.84( 8.80%) 0.0000 -0.0209 0.3208 -0.0362 -0.0007 -0.0114 0.0100 0.8984 0.0000 -0.0001 -0.0078 -0.0002 0.0000 0.1875 0.2298 38. (0.00546) RY*( 2) C 2 s( 0.00%)p 1.00( 96.96%)d 0.03( 3.04%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0001 -0.0113 0.9846 -0.0001 -0.0054 0.1742 0.0000 0.0000 39. (0.00263) RY*( 3) C 2 s( 0.83%)p99.99( 92.97%)d 7.44( 6.20%) 0.0000 0.0016 0.0904 0.0126 0.0319 0.9635 0.0022 -0.0191 0.0000 0.0001 0.2462 -0.0154 0.0000 0.0289 -0.0166 40. (0.00164) RY*( 4) C 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0001 0.0007 -0.0002 -0.0155 0.0190 0.0002 0.0001 -0.0011 0.0062 -0.0099 0.9996 -0.0042 0.0002 0.0002 41. (0.00042) RY*( 5) C 2 s( 29.67%)p 0.64( 18.94%)d 1.73( 51.39%) 0.0000 0.0198 0.5430 -0.0384 -0.0012 -0.0622 0.0573 -0.4269 0.0000 0.0000 -0.0248 0.0004 0.0000 0.5681 0.4365 42. (0.00022) RY*( 6) C 2 s( 0.00%)p 1.00( 3.09%)d31.33( 96.91%) 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0006 0.0000 0.0000 -0.0268 0.1738 0.0019 -0.0053 -0.9844 -0.0001 -0.0002 43. (0.00015) RY*( 7) C 2 s( 56.34%)p 0.02( 1.37%)d 0.75( 42.28%) 0.0000 0.0050 0.7155 -0.2267 -0.0004 -0.1009 -0.0175 -0.0570 0.0000 -0.0001 0.1418 0.0030 0.0006 -0.3279 -0.5434 44. (0.00011) RY*( 8) C 2 s( 2.08%)p 2.70( 5.62%)d44.29( 92.30%) 0.0000 -0.0009 -0.0995 0.1046 0.0078 -0.2366 0.0019 0.0113 0.0000 -0.0001 0.9552 0.0141 0.0018 0.0673 0.0768 45. (0.00004) RY*( 9) C 2 s( 92.38%)p 0.00( 0.05%)d 0.08( 7.57%) 46. (0.00001) RY*(10) C 2 s( 8.31%)p 0.07( 0.59%)d10.96( 91.09%) 47. (0.00459) RY*( 1) C 3 s( 0.59%)p99.99( 96.74%)d 4.56( 2.67%) 0.0000 0.0020 0.0765 0.0042 -0.0003 -0.0015 0.0046 -0.8614 -0.0441 -0.4727 -0.0010 -0.0013 0.1296 0.0347 0.0935 48. (0.00268) RY*( 2) C 3 s( 0.70%)p99.99( 97.23%)d 2.96( 2.07%) 0.0000 -0.0129 0.0826 0.0040 -0.0001 -0.0280 0.0385 -0.4822 -0.0188 0.8586 -0.0164 0.0113 -0.1413 0.0163 0.0095 49. (0.00167) RY*( 3) C 3 s( 0.01%)p99.99( 72.91%)d99.99( 27.08%) 0.0000 0.0006 0.0089 0.0070 -0.0001 -0.8531 -0.0016 0.0183 0.0015 -0.0312 -0.4058 0.3258 -0.0049 -0.0008 -0.0020 50. (0.00035) RY*( 4) C 3 s( 22.47%)p 0.84( 18.94%)d 2.61( 58.59%) 0.0000 0.0027 0.4720 0.0430 0.0092 0.4315 -0.0043 0.0523 -0.0081 -0.0174 -0.7416 0.1880 0.0090 0.0172 -0.0149 51. (0.00032) RY*( 5) C 3 s( 75.95%)p 0.08( 5.93%)d 0.24( 18.12%) 0.0000 0.0053 0.8686 0.0708 -0.0046 -0.2217 -0.0088 0.0940 -0.0132 -0.0327 0.4102 -0.1035 -0.0189 0.0425 -0.0092 52. (0.00009) RY*( 6) C 3 s( 0.14%)p13.22( 1.88%)d99.99( 97.98%) 53. (0.00004) RY*( 7) C 3 s( 16.71%)p 0.15( 2.55%)d 4.83( 80.74%) 54. (0.00001) RY*( 8) C 3 s( 2.03%)p 0.00( 0.00%)d48.27( 97.97%) 55. (0.00001) RY*( 9) C 3 s( 81.43%)p 0.01( 0.46%)d 0.22( 18.11%) 56. (0.00000) RY*(10) C 3 s( 0.03%)p99.99( 3.68%)d99.99( 96.29%) 57. (0.00746) RY*( 1) C 4 s( 2.60%)p33.89( 88.26%)d 3.51( 9.14%) 0.0000 0.0152 0.1606 -0.0010 0.0000 -0.0003 -0.0687 0.2432 -0.0058 0.9048 -0.0005 -0.0007 0.2048 -0.0638 -0.2129 58. (0.00591) RY*( 2) C 4 s( 1.29%)p75.20( 97.32%)d 1.07( 1.38%) 0.0000 -0.0261 0.0711 0.0849 0.0001 -0.0006 0.0316 -0.9614 0.0545 0.2122 0.0012 0.0006 0.1041 -0.0235 -0.0494 59. (0.00138) RY*( 3) C 4 s( 0.01%)p 1.00( 3.64%)d26.45( 96.35%) 0.0000 0.0001 0.0081 0.0033 0.0158 -0.1902 -0.0002 0.0020 -0.0005 -0.0028 0.7782 0.5982 -0.0009 -0.0038 -0.0066 60. (0.00073) RY*( 4) C 4 s( 5.15%)p 1.79( 9.23%)d16.64( 85.62%) 0.0000 0.0026 0.2090 -0.0881 0.0005 0.0305 -0.0168 0.0100 -0.0066 -0.3016 0.0008 -0.0063 0.1672 -0.3453 -0.8420 61. (0.00061) RY*( 5) C 4 s( 0.03%)p99.99( 89.96%)d99.99( 10.00%) 0.0000 -0.0001 0.0155 0.0101 0.0203 0.9482 0.0006 0.0004 -0.0009 0.0082 0.3011 -0.0907 -0.0142 0.0075 0.0292 62. (0.00035) RY*( 6) C 4 s( 88.87%)p 0.01( 0.72%)d 0.12( 10.41%) 0.0000 0.0078 0.9422 -0.0311 -0.0004 -0.0196 0.0134 0.0123 -0.0399 -0.0702 -0.0135 0.0007 -0.2358 0.1618 0.1486 63. (0.00005) RY*( 7) C 4 s( 21.78%)p 0.10( 2.22%)d 3.49( 75.99%) 64. (0.00000) RY*( 8) C 4 s( 79.46%)p 0.03( 2.60%)d 0.23( 17.95%) 65. (0.00001) RY*( 9) C 4 s( 0.85%)p 0.07( 0.06%)d99.99( 99.09%) 66. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 6.39%)d14.65( 93.61%) 67. (0.00532) RY*( 1) N 5 s( 0.06%)p99.99( 99.71%)d 3.46( 0.22%) 0.0000 0.0109 0.0210 -0.0090 0.0000 0.0007 0.0258 0.9982 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0456 -0.0120 68. (0.00234) RY*( 2) N 5 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0435 0.9900 0.0000 -0.0022 0.1339 0.0000 0.0000 69. (0.00041) RY*( 3) N 5 s( 0.00%)p 1.00( 1.34%)d73.88( 98.66%) 0.0000 0.0000 0.0009 0.0002 -0.0069 0.1153 0.0000 -0.0001 -0.0004 0.0014 0.0222 0.9930 0.0058 0.0001 0.0001 70. (0.00030) RY*( 4) N 5 s( 0.01%)p 1.00( 94.97%)d 0.05( 5.02%) 0.0000 0.0000 0.0088 0.0018 -0.0075 0.9745 0.0001 -0.0008 0.0001 0.0001 0.1908 -0.1175 -0.0017 0.0006 0.0004 71. (0.00027) RY*( 5) N 5 s( 0.00%)p 1.00( 2.26%)d43.17( 97.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0634 -0.1365 0.0002 -0.0057 0.9886 0.0000 0.0000 72. (0.00007) RY*( 6) N 5 s( 70.78%)p 0.00( 0.02%)d 0.41( 29.20%) 73. (0.00005) RY*( 7) N 5 s( 8.16%)p 0.05( 0.45%)d11.20( 91.39%) 74. (0.00002) RY*( 8) N 5 s( 26.22%)p 0.00( 0.05%)d 2.81( 73.73%) 75. (0.00000) RY*( 9) N 5 s( 94.90%)p 0.00( 0.02%)d 0.05( 5.09%) 76. (0.00000) RY*(10) N 5 s( 0.01%)p 1.00( 4.05%)d23.68( 95.94%) 77. (0.00746) RY*( 1) C 6 s( 2.60%)p33.89( 88.26%)d 3.51( 9.14%) 0.0000 0.0152 0.1607 -0.0010 0.0001 -0.0003 -0.0687 0.2432 0.0058 -0.9048 -0.0003 0.0005 -0.2048 -0.0638 -0.2129 78. (0.00591) RY*( 2) C 6 s( 1.29%)p75.21( 97.32%)d 1.07( 1.38%) 0.0000 -0.0261 0.0711 0.0849 -0.0001 -0.0004 0.0316 -0.9614 -0.0545 -0.2122 0.0008 -0.0003 -0.1041 -0.0235 -0.0494 79. (0.00107) RY*( 3) C 6 s( 0.01%)p99.99( 2.82%)d99.99( 97.17%) 0.0000 0.0001 0.0098 0.0031 -0.0026 -0.1678 -0.0002 0.0015 0.0005 0.0044 0.7848 -0.5965 0.0003 -0.0054 -0.0103 80. (0.00073) RY*( 4) C 6 s( 5.14%)p 1.79( 9.23%)d16.64( 85.63%) 0.0000 0.0026 0.2090 -0.0881 0.0006 0.0305 -0.0168 0.0100 0.0066 0.3016 -0.0036 0.0094 -0.1672 -0.3453 -0.8420 81. (0.00061) RY*( 5) C 6 s( 0.03%)p99.99( 90.75%)d99.99( 9.22%) 0.0000 -0.0001 0.0155 0.0099 0.0210 0.9523 0.0006 0.0004 0.0009 -0.0080 0.2832 0.1044 0.0141 0.0072 0.0286 82. (0.00035) RY*( 6) C 6 s( 88.87%)p 0.01( 0.72%)d 0.12( 10.41%) 0.0000 0.0078 0.9422 -0.0311 -0.0004 -0.0195 0.0134 0.0123 0.0399 0.0702 -0.0137 -0.0005 0.2358 0.1618 0.1486 83. (0.00005) RY*( 7) C 6 s( 21.78%)p 0.10( 2.22%)d 3.49( 75.99%) 84. (0.00000) RY*( 8) C 6 s( 79.48%)p 0.03( 2.60%)d 0.23( 17.92%) 85. (0.00001) RY*( 9) C 6 s( 0.83%)p 0.07( 0.06%)d99.99( 99.11%) 86. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 6.39%)d14.65( 93.61%) 87. (0.00459) RY*( 1) C 7 s( 0.59%)p99.99( 96.74%)d 4.56( 2.68%) 0.0000 0.0020 0.0764 0.0042 -0.0005 -0.0003 0.0046 -0.8613 0.0440 0.4728 -0.0003 0.0018 -0.1296 0.0347 0.0936 88. (0.00268) RY*( 2) C 7 s( 0.70%)p99.99( 97.26%)d 2.93( 2.04%) 0.0000 -0.0129 0.0824 0.0039 -0.0010 -0.0148 0.0385 -0.4825 0.0188 -0.8589 -0.0090 -0.0059 0.1412 0.0164 0.0095 89. (0.00138) RY*( 3) C 7 s( 0.01%)p99.99( 76.07%)d99.99( 23.92%) 0.0000 0.0004 0.0077 0.0067 -0.0172 -0.8718 -0.0010 0.0090 -0.0012 0.0180 -0.3720 -0.3175 0.0079 0.0001 -0.0008 90. (0.00034) RY*( 4) C 7 s( 33.82%)p 0.42( 14.21%)d 1.54( 51.98%) 0.0000 0.0034 0.5792 0.0519 0.0059 0.3707 -0.0055 0.0637 0.0097 0.0214 -0.6965 -0.1841 -0.0060 0.0228 -0.0156 91. (0.00032) RY*( 5) C 7 s( 64.60%)p 0.12( 7.45%)d 0.43( 27.95%) 0.0000 0.0049 0.8011 0.0646 -0.0041 -0.2566 -0.0082 0.0867 0.0120 0.0303 0.5096 0.1334 0.0196 0.0398 -0.0075 92. (0.00009) RY*( 6) C 7 s( 0.14%)p13.22( 1.88%)d99.99( 97.98%) 93. (0.00004) RY*( 7) C 7 s( 16.71%)p 0.15( 2.55%)d 4.83( 80.74%) 94. (0.00001) RY*( 8) C 7 s( 2.02%)p 0.00( 0.00%)d48.53( 97.98%) 95. (0.00001) RY*( 9) C 7 s( 81.44%)p 0.01( 0.46%)d 0.22( 18.11%) 96. (0.00000) RY*(10) C 7 s( 0.03%)p99.99( 3.68%)d99.99( 96.29%) 97. (0.00052) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 98. (0.00072) RY*( 1) H 9 s(100.00%) -0.0028 1.0000 99. (0.00072) RY*( 1) H 10 s(100.00%) -0.0028 1.0000 100. (0.00052) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 101. (0.00090) RY*( 1) H 12 s(100.00%) 0.0029 1.0000 102. (0.00090) RY*( 1) H 13 s(100.00%) 0.0029 1.0000 103. (0.00078) RY*( 1) H 14 s(100.00%) 0.0037 1.0000 104. (0.02731) BD*( 1) N 1 - C 2 ( 33.81%) 0.5815* N 1 s( 31.71%)p 2.15( 68.23%)d 0.00( 0.06%) 0.0000 -0.5631 -0.0018 -0.0009 0.0134 0.0009 0.8258 -0.0095 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0211 0.0129 ( 66.19%) -0.8136* C 2 s( 22.60%)p 3.41( 77.13%)d 0.01( 0.27%) 0.0001 -0.4749 0.0225 0.0055 -0.0104 0.0001 -0.8778 -0.0252 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0448 0.0262 105. (0.00501) BD*( 1) N 1 - H 12 ( 25.41%) 0.5041* N 1 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.10%) 0.0001 -0.4773 -0.0001 0.0004 0.4021 0.0004 -0.3318 -0.0128 0.7066 -0.0065 0.0095 -0.0194 0.0165 -0.0020 -0.0144 ( 74.59%) -0.8637* H 12 s(100.00%) -1.0000 0.0029 106. (0.00501) BD*( 1) N 1 - H 13 ( 25.41%) 0.5041* N 1 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.10%) 0.0001 -0.4773 -0.0001 0.0004 0.4021 0.0004 -0.3318 -0.0128 -0.7066 0.0065 0.0095 0.0194 -0.0165 -0.0020 -0.0144 ( 74.59%) -0.8637* H 13 s(100.00%) -1.0000 0.0029 107. (0.00757) BD*( 1) N 1 - H 14 ( 25.14%) 0.5014* N 1 s( 22.68%)p 3.40( 77.22%)d 0.00( 0.09%) 0.0001 -0.4763 0.0021 0.0000 -0.8217 -0.0026 -0.3112 -0.0115 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.0200 0.0144 ( 74.86%) -0.8652* H 14 s(100.00%) -1.0000 0.0037 108. (0.01931) BD*( 1) C 2 - C 3 ( 48.14%) 0.6938* C 2 s( 38.65%)p 1.59( 61.27%)d 0.00( 0.08%) 0.0002 -0.6217 -0.0052 -0.0017 -0.0016 0.0001 0.3359 -0.0110 -0.7068 -0.0112 0.0003 -0.0007 0.0173 0.0018 -0.0226 ( 51.86%) -0.7202* C 3 s( 33.53%)p 1.98( 66.38%)d 0.00( 0.09%) 0.0001 -0.5788 0.0140 0.0003 0.0033 0.0005 -0.4349 -0.0394 0.6878 0.0062 0.0001 -0.0002 0.0228 0.0072 -0.0194 109. (0.39508) BD*( 2) C 2 - C 3 ( 48.57%) 0.6969* C 2 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0076 0.0006 -0.0001 -0.9993 0.0287 0.0077 -0.0003 -0.0008 -0.0005 0.0156 -0.0159 -0.0001 -0.0002 0.0001 ( 51.43%) -0.7172* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0015 0.0003 -0.0001 -0.9995 0.0109 -0.0008 0.0001 0.0030 0.0000 0.0019 0.0309 0.0001 0.0003 -0.0003 110. (0.01931) BD*( 1) C 2 - C 7 ( 48.14%) 0.6938* C 2 s( 38.65%)p 1.59( 61.27%)d 0.00( 0.08%) 0.0002 -0.6217 -0.0052 -0.0017 -0.0027 0.0001 0.3359 -0.0110 0.7068 0.0112 0.0003 0.0006 -0.0173 0.0018 -0.0226 ( 51.86%) -0.7202* C 7 s( 33.53%)p 1.98( 66.38%)d 0.00( 0.09%) 0.0001 -0.5788 0.0140 0.0003 0.0027 0.0005 -0.4349 -0.0394 -0.6878 -0.0062 0.0001 0.0001 -0.0228 0.0072 -0.0194 111. (0.02109) BD*( 1) C 3 - C 4 ( 47.67%) 0.6905* C 3 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) 0.0003 -0.5912 0.0070 -0.0014 0.0003 -0.0001 0.8048 0.0230 0.0131 -0.0343 0.0000 0.0000 -0.0072 0.0256 0.0129 ( 52.33%) -0.7234* C 4 s( 36.88%)p 1.71( 63.01%)d 0.00( 0.11%) -0.0001 -0.6073 0.0052 -0.0002 0.0001 -0.0001 -0.7923 -0.0206 -0.0212 -0.0393 0.0000 0.0000 0.0000 0.0272 0.0181 112. (0.00907) BD*( 1) C 3 - H 11 ( 36.95%) 0.6078* C 3 s( 31.46%)p 2.18( 68.45%)d 0.00( 0.09%) 0.0004 -0.5607 -0.0153 0.0011 -0.0010 -0.0005 -0.4006 0.0243 -0.7234 0.0053 0.0001 0.0003 -0.0217 0.0077 -0.0186 ( 63.05%) -0.7941* H 11 s(100.00%) -1.0000 -0.0015 113. (0.01136) BD*( 1) C 4 - N 5 ( 59.44%) 0.7710* C 4 s( 31.24%)p 2.20( 68.64%)d 0.00( 0.12%) -0.0001 0.5583 -0.0262 0.0001 0.0012 0.0000 -0.4055 -0.0741 -0.7184 -0.0209 0.0000 -0.0001 0.0253 -0.0051 0.0227 ( 40.56%) -0.6369* N 5 s( 35.70%)p 1.79( 63.96%)d 0.01( 0.34%) -0.0002 0.5974 -0.0051 -0.0001 0.0006 0.0000 0.3765 -0.0147 0.7050 0.0244 0.0000 0.0000 0.0486 -0.0266 0.0186 114. (0.31235) BD*( 2) C 4 - N 5 ( 60.36%) 0.7769* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 -0.0004 0.0000 -0.0001 0.9991 -0.0251 0.0004 0.0001 0.0011 0.0000 0.0009 -0.0355 0.0000 0.0001 0.0000 ( 39.64%) -0.6296* N 5 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0001 0.0001 0.0000 0.9982 -0.0033 -0.0008 0.0001 -0.0005 -0.0001 0.0599 0.0060 0.0000 0.0000 0.0001 115. (0.01421) BD*( 1) C 4 - H 10 ( 37.04%) 0.6086* C 4 s( 31.83%)p 2.14( 68.06%)d 0.00( 0.11%) 0.0004 -0.5638 -0.0201 0.0004 0.0003 0.0000 0.4487 0.0002 -0.6915 0.0326 0.0000 0.0001 0.0260 0.0070 -0.0197 ( 62.96%) -0.7935* H 10 s(100.00%) -1.0000 -0.0028 116. (0.01136) BD*( 1) N 5 - C 6 ( 40.56%) 0.6369* N 5 s( 35.70%)p 1.79( 63.96%)d 0.01( 0.34%) 0.0002 -0.5974 0.0051 0.0001 0.0001 0.0000 -0.3765 0.0147 0.7050 0.0244 0.0000 0.0000 0.0486 0.0266 -0.0186 ( 59.44%) -0.7710* C 6 s( 31.24%)p 2.20( 68.64%)d 0.00( 0.12%) 0.0001 -0.5583 0.0262 -0.0001 -0.0010 0.0000 0.4055 0.0741 -0.7184 -0.0209 0.0000 -0.0001 0.0253 0.0051 -0.0227 117. (0.02109) BD*( 1) C 6 - C 7 ( 52.33%) 0.7234* C 6 s( 36.88%)p 1.71( 63.01%)d 0.00( 0.11%) 0.0001 0.6073 -0.0052 0.0002 0.0002 0.0000 0.7923 0.0206 -0.0212 -0.0393 0.0000 0.0000 0.0000 -0.0272 -0.0181 ( 47.67%) -0.6905* C 7 s( 34.96%)p 1.86( 64.95%)d 0.00( 0.09%) -0.0003 0.5912 -0.0070 0.0014 -0.0002 0.0001 -0.8048 -0.0230 0.0131 -0.0343 0.0000 0.0000 -0.0072 -0.0256 -0.0129 118. (0.01421) BD*( 1) C 6 - H 9 ( 37.04%) 0.6086* C 6 s( 31.83%)p 2.14( 68.06%)d 0.00( 0.11%) -0.0004 0.5638 0.0201 -0.0004 -0.0007 0.0000 -0.4487 -0.0002 -0.6915 0.0326 0.0000 0.0000 0.0260 -0.0070 0.0197 ( 62.96%) -0.7935* H 9 s(100.00%) 1.0000 0.0028 119. (0.00907) BD*( 1) C 7 - H 8 ( 36.95%) 0.6078* C 7 s( 31.46%)p 2.18( 68.45%)d 0.00( 0.09%) -0.0004 0.5607 0.0153 -0.0011 -0.0014 0.0006 0.4006 -0.0243 -0.7235 0.0053 -0.0001 0.0002 -0.0217 -0.0077 0.0186 ( 63.05%) -0.7941* H 8 s(100.00%) 1.0000 0.0015 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 ======================================================================================== 2. BD ( 1) N 1 - H 12 143.6 141.1 142.9 139.4 1.2 -- -- -- 3. BD ( 1) N 1 - H 13 36.4 141.1 37.1 139.4 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 28.8 270.5 24.3 270.3 4.5 145.6 90.5 5.5 6. BD ( 2) C 2 - C 3 28.8 270.5 90.1 179.6 90.5 90.2 0.0 90.1 7. BD ( 1) C 2 - C 7 151.2 270.5 155.6 270.4 4.5 34.4 90.4 5.5 8. BD ( 1) C 3 - C 4 92.6 270.0 88.5 270.0 4.1 85.7 90.0 1.6 10. BD ( 1) C 4 - N 5 149.0 270.0 147.0 270.1 2.0 26.4 89.9 4.6 11. BD ( 2) C 4 - N 5 149.0 270.0 90.1 180.0 90.0 90.0 0.0 90.1 12. BD ( 1) C 4 - H 10 32.8 269.9 34.3 270.0 1.5 -- -- -- 13. BD ( 1) N 5 - C 6 149.0 90.0 153.6 90.0 4.6 33.0 270.1 2.0 14. BD ( 1) C 6 - C 7 92.6 90.0 94.3 90.0 1.6 91.5 270.0 4.1 15. BD ( 1) C 6 - H 9 147.2 269.9 145.7 269.9 1.5 -- -- -- 24. LP ( 1) N 5 -- -- 90.0 269.9 -- -- -- -- 25. LP*( 1) C 6 -- -- 89.9 180.0 -- -- -- -- 26. LP ( 1) C 7 -- -- 90.0 0.1 -- -- -- -- 109. BD*( 2) C 2 - C 3 28.8 270.5 90.1 179.6 90.5 90.2 0.0 90.1 114. BD*( 2) C 4 - N 5 149.0 270.0 90.1 180.0 90.0 90.0 0.0 90.1 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) N 1 - C 2 / 47. RY*( 1) C 3 0.96 2.34 0.042 1. BD ( 1) N 1 - C 2 / 87. RY*( 1) C 7 0.96 2.34 0.042 1. BD ( 1) N 1 - C 2 /108. BD*( 1) C 2 - C 3 0.55 1.89 0.029 1. BD ( 1) N 1 - C 2 /110. BD*( 1) C 2 - C 7 0.55 1.89 0.029 1. BD ( 1) N 1 - C 2 /111. BD*( 1) C 3 - C 4 1.45 1.89 0.047 1. BD ( 1) N 1 - C 2 /117. BD*( 1) C 6 - C 7 1.45 1.89 0.047 2. BD ( 1) N 1 - H 12 / 38. RY*( 2) C 2 1.38 2.07 0.048 2. BD ( 1) N 1 - H 12 /104. BD*( 1) N 1 - C 2 0.52 1.46 0.025 2. BD ( 1) N 1 - H 12 /108. BD*( 1) C 2 - C 3 2.76 1.79 0.063 2. BD ( 1) N 1 - H 12 /109. BD*( 2) C 2 - C 3 0.80 1.10 0.029 3. BD ( 1) N 1 - H 13 / 38. RY*( 2) C 2 1.39 2.07 0.048 3. BD ( 1) N 1 - H 13 /104. BD*( 1) N 1 - C 2 0.52 1.46 0.025 3. BD ( 1) N 1 - H 13 /109. BD*( 2) C 2 - C 3 0.71 1.10 0.028 3. BD ( 1) N 1 - H 13 /110. BD*( 1) C 2 - C 7 2.76 1.79 0.063 4. BD ( 1) N 1 - H 14 / 39. RY*( 3) C 2 1.97 1.88 0.054 4. BD ( 1) N 1 - H 14 /104. BD*( 1) N 1 - C 2 0.57 1.45 0.026 4. BD ( 1) N 1 - H 14 /109. BD*( 2) C 2 - C 3 3.34 1.09 0.060 5. BD ( 1) C 2 - C 3 / 27. RY*( 1) N 1 1.22 2.10 0.045 5. BD ( 1) C 2 - C 3 / 57. RY*( 1) C 4 3.17 2.19 0.075 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 7 2.00 2.26 0.060 5. BD ( 1) C 2 - C 3 /105. BD*( 1) N 1 - H 12 1.32 1.59 0.041 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 2 - C 7 6.36 1.81 0.096 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - C 4 2.50 1.81 0.060 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - H 11 1.70 1.71 0.048 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 10 2.14 1.76 0.055 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 7 - H 8 2.31 1.71 0.056 6. BD ( 2) C 2 - C 3 / 25. LP*( 1) C 6 0.83 0.33 0.018 6. BD ( 2) C 2 - C 3 / 26. LP ( 1) C 7 69.43 0.27 0.155 6. BD ( 2) C 2 - C 3 / 28. RY*( 2) N 1 0.89 2.20 0.043 6. BD ( 2) C 2 - C 3 / 50. RY*( 4) C 3 0.51 2.09 0.031 6. BD ( 2) C 2 - C 3 / 61. RY*( 5) C 4 2.56 1.31 0.056 6. BD ( 2) C 2 - C 3 / 89. RY*( 3) C 7 3.16 1.52 0.067 6. BD ( 2) C 2 - C 3 /105. BD*( 1) N 1 - H 12 0.97 0.98 0.030 6. BD ( 2) C 2 - C 3 /107. BD*( 1) N 1 - H 14 2.89 0.98 0.051 6. BD ( 2) C 2 - C 3 /109. BD*( 2) C 2 - C 3 0.62 0.50 0.016 6. BD ( 2) C 2 - C 3 /114. BD*( 2) C 4 - N 5 43.70 0.54 0.138 7. BD ( 1) C 2 - C 7 / 27. RY*( 1) N 1 1.22 2.10 0.045 7. BD ( 1) C 2 - C 7 / 47. RY*( 1) C 3 2.00 2.26 0.060 7. BD ( 1) C 2 - C 7 / 77. RY*( 1) C 6 3.17 2.19 0.075 7. BD ( 1) C 2 - C 7 /106. BD*( 1) N 1 - H 13 1.33 1.59 0.041 7. BD ( 1) C 2 - C 7 /108. BD*( 1) C 2 - C 3 6.36 1.81 0.096 7. BD ( 1) C 2 - C 7 /112. BD*( 1) C 3 - H 11 2.31 1.71 0.056 7. BD ( 1) C 2 - C 7 /117. BD*( 1) C 6 - C 7 2.50 1.81 0.060 7. BD ( 1) C 2 - C 7 /118. BD*( 1) C 6 - H 9 2.14 1.76 0.055 7. BD ( 1) C 2 - C 7 /119. BD*( 1) C 7 - H 8 1.70 1.71 0.048 8. BD ( 1) C 3 - C 4 / 37. RY*( 1) C 2 1.37 2.42 0.052 8. BD ( 1) C 3 - C 4 / 38. RY*( 2) C 2 2.22 2.04 0.060 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) N 5 0.89 2.12 0.039 8. BD ( 1) C 3 - C 4 / 68. RY*( 2) N 5 1.66 2.34 0.056 8. BD ( 1) C 3 - C 4 /104. BD*( 1) N 1 - C 2 7.99 1.43 0.096 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - C 3 3.52 1.76 0.070 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 3 - H 11 1.87 1.67 0.050 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 4 - N 5 1.01 1.76 0.038 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 10 1.10 1.72 0.039 9. BD ( 1) C 3 - H 11 / 37. RY*( 1) C 2 1.91 2.21 0.058 9. BD ( 1) C 3 - H 11 / 57. RY*( 1) C 4 0.81 1.94 0.036 9. BD ( 1) C 3 - H 11 / 58. RY*( 2) C 4 1.22 1.80 0.042 9. BD ( 1) C 3 - H 11 /104. BD*( 1) N 1 - C 2 0.81 1.23 0.028 9. BD ( 1) C 3 - H 11 /108. BD*( 1) C 2 - C 3 1.46 1.56 0.043 9. BD ( 1) C 3 - H 11 /110. BD*( 1) C 2 - C 7 5.41 1.56 0.082 9. BD ( 1) C 3 - H 11 /111. BD*( 1) C 3 - C 4 1.72 1.56 0.046 9. BD ( 1) C 3 - H 11 /113. BD*( 1) C 4 - N 5 4.58 1.56 0.076 10. BD ( 1) C 4 - N 5 / 48. RY*( 2) C 3 1.72 2.11 0.054 10. BD ( 1) C 4 - N 5 / 78. RY*( 2) C 6 5.50 2.13 0.097 10. BD ( 1) C 4 - N 5 /111. BD*( 1) C 3 - C 4 1.26 1.89 0.044 10. BD ( 1) C 4 - N 5 /112. BD*( 1) C 3 - H 11 2.02 1.79 0.054 10. BD ( 1) C 4 - N 5 /115. BD*( 1) C 4 - H 10 0.66 1.84 0.031 10. BD ( 1) C 4 - N 5 /116. BD*( 1) N 5 - C 6 1.03 1.89 0.039 10. BD ( 1) C 4 - N 5 /118. BD*( 1) C 6 - H 9 2.61 1.84 0.062 11. BD ( 2) C 4 - N 5 / 25. LP*( 1) C 6 109.33 0.31 0.192 11. BD ( 2) C 4 - N 5 / 26. LP ( 1) C 7 1.38 0.25 0.021 11. BD ( 2) C 4 - N 5 / 50. RY*( 4) C 3 1.02 2.07 0.045 11. BD ( 2) C 4 - N 5 / 70. RY*( 4) N 5 0.55 1.48 0.028 11. BD ( 2) C 4 - N 5 / 79. RY*( 3) C 6 1.82 2.71 0.069 11. BD ( 2) C 4 - N 5 / 81. RY*( 5) C 6 1.44 1.28 0.042 11. BD ( 2) C 4 - N 5 /109. BD*( 2) C 2 - C 3 32.34 0.48 0.113 12. BD ( 1) C 4 - H 10 / 47. RY*( 1) C 3 0.75 1.98 0.035 12. BD ( 1) C 4 - H 10 / 48. RY*( 2) C 3 0.91 1.75 0.036 12. BD ( 1) C 4 - H 10 / 67. RY*( 1) N 5 1.91 1.89 0.054 12. BD ( 1) C 4 - H 10 /108. BD*( 1) C 2 - C 3 4.76 1.53 0.076 12. BD ( 1) C 4 - H 10 /111. BD*( 1) C 3 - C 4 0.69 1.53 0.029 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 4 - N 5 0.56 1.53 0.026 12. BD ( 1) C 4 - H 10 /116. BD*( 1) N 5 - C 6 5.78 1.53 0.084 13. BD ( 1) N 5 - C 6 / 58. RY*( 2) C 4 5.50 2.13 0.097 13. BD ( 1) N 5 - C 6 / 88. RY*( 2) C 7 1.73 2.11 0.054 13. BD ( 1) N 5 - C 6 /113. BD*( 1) C 4 - N 5 1.03 1.89 0.039 13. BD ( 1) N 5 - C 6 /115. BD*( 1) C 4 - H 10 2.61 1.84 0.062 13. BD ( 1) N 5 - C 6 /117. BD*( 1) C 6 - C 7 1.26 1.89 0.044 13. BD ( 1) N 5 - C 6 /118. BD*( 1) C 6 - H 9 0.66 1.84 0.031 13. BD ( 1) N 5 - C 6 /119. BD*( 1) C 7 - H 8 2.02 1.79 0.054 14. BD ( 1) C 6 - C 7 / 37. RY*( 1) C 2 1.37 2.42 0.052 14. BD ( 1) C 6 - C 7 / 38. RY*( 2) C 2 2.22 2.04 0.060 14. BD ( 1) C 6 - C 7 / 67. RY*( 1) N 5 0.89 2.12 0.039 14. BD ( 1) C 6 - C 7 / 68. RY*( 2) N 5 1.66 2.34 0.056 14. BD ( 1) C 6 - C 7 /104. BD*( 1) N 1 - C 2 7.99 1.43 0.096 14. BD ( 1) C 6 - C 7 /110. BD*( 1) C 2 - C 7 3.52 1.76 0.070 14. BD ( 1) C 6 - C 7 /116. BD*( 1) N 5 - C 6 1.01 1.76 0.038 14. BD ( 1) C 6 - C 7 /118. BD*( 1) C 6 - H 9 1.10 1.72 0.039 14. BD ( 1) C 6 - C 7 /119. BD*( 1) C 7 - H 8 1.87 1.67 0.050 15. BD ( 1) C 6 - H 9 / 67. RY*( 1) N 5 1.91 1.89 0.054 15. BD ( 1) C 6 - H 9 / 87. RY*( 1) C 7 0.75 1.98 0.035 15. BD ( 1) C 6 - H 9 / 88. RY*( 2) C 7 0.91 1.75 0.036 15. BD ( 1) C 6 - H 9 /110. BD*( 1) C 2 - C 7 4.76 1.53 0.076 15. BD ( 1) C 6 - H 9 /113. BD*( 1) C 4 - N 5 5.78 1.53 0.084 15. BD ( 1) C 6 - H 9 /116. BD*( 1) N 5 - C 6 0.56 1.53 0.026 15. BD ( 1) C 6 - H 9 /117. BD*( 1) C 6 - C 7 0.69 1.53 0.029 16. BD ( 1) C 7 - H 8 / 37. RY*( 1) C 2 1.91 2.21 0.058 16. BD ( 1) C 7 - H 8 / 77. RY*( 1) C 6 0.81 1.94 0.036 16. BD ( 1) C 7 - H 8 / 78. RY*( 2) C 6 1.22 1.80 0.042 16. BD ( 1) C 7 - H 8 /104. BD*( 1) N 1 - C 2 0.81 1.23 0.028 16. BD ( 1) C 7 - H 8 /108. BD*( 1) C 2 - C 3 5.41 1.56 0.082 16. BD ( 1) C 7 - H 8 /110. BD*( 1) C 2 - C 7 1.46 1.56 0.043 16. BD ( 1) C 7 - H 8 /116. BD*( 1) N 5 - C 6 4.58 1.56 0.076 16. BD ( 1) C 7 - H 8 /117. BD*( 1) C 6 - C 7 1.72 1.56 0.046 17. CR ( 1) N 1 / 37. RY*( 1) C 2 1.06 17.07 0.120 17. CR ( 1) N 1 / 41. RY*( 5) C 2 1.23 17.37 0.131 17. CR ( 1) N 1 /101. RY*( 1) H 12 0.51 16.25 0.081 17. CR ( 1) N 1 /102. RY*( 1) H 13 0.51 16.25 0.081 18. CR ( 1) C 2 / 48. RY*( 2) C 3 1.94 12.24 0.138 18. CR ( 1) C 2 / 88. RY*( 2) C 7 1.95 12.24 0.138 18. CR ( 1) C 2 /104. BD*( 1) N 1 - C 2 1.52 11.68 0.120 18. CR ( 1) C 2 /108. BD*( 1) C 2 - C 3 0.90 12.01 0.093 18. CR ( 1) C 2 /110. BD*( 1) C 2 - C 7 0.90 12.01 0.093 18. CR ( 1) C 2 /112. BD*( 1) C 3 - H 11 0.85 11.92 0.090 18. CR ( 1) C 2 /119. BD*( 1) C 7 - H 8 0.85 11.92 0.090 19. CR ( 1) C 3 / 37. RY*( 1) C 2 0.68 12.59 0.082 19. CR ( 1) C 3 / 38. RY*( 2) C 2 2.15 12.21 0.145 19. CR ( 1) C 3 / 58. RY*( 2) C 4 2.02 12.17 0.140 19. CR ( 1) C 3 /100. RY*( 1) H 11 0.61 11.81 0.076 19. CR ( 1) C 3 /104. BD*( 1) N 1 - C 2 1.15 11.60 0.104 19. CR ( 1) C 3 /108. BD*( 1) C 2 - C 3 0.54 11.93 0.072 19. CR ( 1) C 3 /110. BD*( 1) C 2 - C 7 1.33 11.93 0.113 19. CR ( 1) C 3 /113. BD*( 1) C 4 - N 5 0.67 11.93 0.080 19. CR ( 1) C 3 /115. BD*( 1) C 4 - H 10 0.57 11.89 0.074 20. CR ( 1) C 4 / 47. RY*( 1) C 3 0.99 12.42 0.099 20. CR ( 1) C 4 / 48. RY*( 2) C 3 0.54 12.18 0.072 20. CR ( 1) C 4 / 68. RY*( 2) N 5 0.98 12.54 0.099 20. CR ( 1) C 4 / 99. RY*( 1) H 10 0.61 11.87 0.076 20. CR ( 1) C 4 /108. BD*( 1) C 2 - C 3 0.81 11.96 0.088 20. CR ( 1) C 4 /112. BD*( 1) C 3 - H 11 0.81 11.87 0.088 20. CR ( 1) C 4 /116. BD*( 1) N 5 - C 6 1.54 11.96 0.121 21. CR ( 1) N 5 / 57. RY*( 1) C 4 2.41 16.58 0.179 21. CR ( 1) N 5 / 58. RY*( 2) C 4 0.65 16.44 0.093 21. CR ( 1) N 5 / 77. RY*( 1) C 6 2.41 16.58 0.179 21. CR ( 1) N 5 / 78. RY*( 2) C 6 0.65 16.44 0.093 21. CR ( 1) N 5 /111. BD*( 1) C 3 - C 4 0.76 16.20 0.100 21. CR ( 1) N 5 /117. BD*( 1) C 6 - C 7 0.76 16.20 0.100 22. CR ( 1) C 6 / 68. RY*( 2) N 5 0.98 12.54 0.099 22. CR ( 1) C 6 / 87. RY*( 1) C 7 0.99 12.42 0.099 22. CR ( 1) C 6 / 88. RY*( 2) C 7 0.54 12.18 0.072 22. CR ( 1) C 6 / 98. RY*( 1) H 9 0.61 11.87 0.076 22. CR ( 1) C 6 /110. BD*( 1) C 2 - C 7 0.81 11.96 0.088 22. CR ( 1) C 6 /113. BD*( 1) C 4 - N 5 1.54 11.96 0.121 22. CR ( 1) C 6 /119. BD*( 1) C 7 - H 8 0.81 11.87 0.088 23. CR ( 1) C 7 / 37. RY*( 1) C 2 0.68 12.59 0.082 23. CR ( 1) C 7 / 38. RY*( 2) C 2 2.15 12.21 0.145 23. CR ( 1) C 7 / 78. RY*( 2) C 6 2.02 12.17 0.140 23. CR ( 1) C 7 / 97. RY*( 1) H 8 0.61 11.81 0.076 23. CR ( 1) C 7 /104. BD*( 1) N 1 - C 2 1.15 11.60 0.104 23. CR ( 1) C 7 /108. BD*( 1) C 2 - C 3 1.33 11.93 0.113 23. CR ( 1) C 7 /110. BD*( 1) C 2 - C 7 0.54 11.93 0.072 23. CR ( 1) C 7 /116. BD*( 1) N 5 - C 6 0.67 11.93 0.080 23. CR ( 1) C 7 /118. BD*( 1) C 6 - H 9 0.57 11.89 0.074 24. LP ( 1) N 5 / 57. RY*( 1) C 4 3.91 1.72 0.074 24. LP ( 1) N 5 / 60. RY*( 4) C 4 0.68 3.08 0.041 24. LP ( 1) N 5 / 77. RY*( 1) C 6 3.91 1.72 0.074 24. LP ( 1) N 5 / 80. RY*( 4) C 6 0.68 3.08 0.041 24. LP ( 1) N 5 /111. BD*( 1) C 3 - C 4 12.66 1.34 0.117 24. LP ( 1) N 5 /115. BD*( 1) C 4 - H 10 3.73 1.29 0.063 24. LP ( 1) N 5 /117. BD*( 1) C 6 - C 7 12.66 1.34 0.117 24. LP ( 1) N 5 /118. BD*( 1) C 6 - H 9 3.73 1.29 0.063 25. LP*( 1) C 6 / 69. RY*( 3) N 5 0.79 2.10 0.056 25. LP*( 1) C 6 / 70. RY*( 4) N 5 2.84 1.17 0.079 25. LP*( 1) C 6 / 81. RY*( 5) C 6 5.23 0.97 0.097 25. LP*( 1) C 6 / 90. RY*( 4) C 7 1.76 1.71 0.075 25. LP*( 1) C 6 / 91. RY*( 5) C 7 1.05 1.51 0.054 25. LP*( 1) C 6 /114. BD*( 2) C 4 - N 5 95.35 0.21 0.166 26. LP ( 1) C 7 / 25. LP*( 1) C 6 1124.24 0.06 0.240 26. LP ( 1) C 7 / 39. RY*( 3) C 2 0.79 1.02 0.035 26. LP ( 1) C 7 / 40. RY*( 4) C 2 1.74 2.27 0.078 26. LP ( 1) C 7 / 44. RY*( 8) C 2 0.75 2.19 0.050 26. LP ( 1) C 7 / 79. RY*( 3) C 6 0.62 2.46 0.048 26. LP ( 1) C 7 / 81. RY*( 5) C 6 3.72 1.03 0.077 26. LP ( 1) C 7 / 89. RY*( 3) C 7 3.28 1.25 0.079 26. LP ( 1) C 7 / 90. RY*( 4) C 7 0.62 1.77 0.041 26. LP ( 1) C 7 /109. BD*( 2) C 2 - C 3 145.20 0.23 0.192 109. BD*( 2) C 2 - C 3 / 39. RY*( 3) C 2 1.11 0.79 0.059 109. BD*( 2) C 2 - C 3 / 40. RY*( 4) C 2 0.82 2.04 0.082 109. BD*( 2) C 2 - C 3 / 44. RY*( 8) C 2 0.71 1.96 0.075 109. BD*( 2) C 2 - C 3 / 49. RY*( 3) C 3 4.54 1.06 0.139 109. BD*( 2) C 2 - C 3 / 61. RY*( 5) C 4 0.86 0.81 0.053 109. BD*( 2) C 2 - C 3 / 89. RY*( 3) C 7 1.04 1.02 0.065 109. BD*( 2) C 2 - C 3 /106. BD*( 1) N 1 - H 13 0.58 0.48 0.033 109. BD*( 2) C 2 - C 3 /107. BD*( 1) N 1 - H 14 1.47 0.48 0.053 109. BD*( 2) C 2 - C 3 /114. BD*( 2) C 4 - N 5 199.28 0.04 0.135 114. BD*( 2) C 4 - N 5 / 50. RY*( 4) C 3 0.51 1.55 0.064 114. BD*( 2) C 4 - N 5 / 59. RY*( 3) C 4 1.26 2.18 0.118 114. BD*( 2) C 4 - N 5 / 61. RY*( 5) C 4 2.54 0.77 0.100 114. BD*( 2) C 4 - N 5 / 69. RY*( 3) N 5 0.58 1.89 0.075 114. BD*( 2) C 4 - N 5 / 70. RY*( 4) N 5 2.27 0.96 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H7N2) 1. BD ( 1) N 1 - C 2 1.99446 -1.22052 111(v),117(v),47(v),87(v) 108(g),110(g) 2. BD ( 1) N 1 - H 12 1.99325 -1.12543 108(v),38(v),109(v),104(g) 3. BD ( 1) N 1 - H 13 1.99325 -1.12543 110(v),38(v),109(v),104(g) 4. BD ( 1) N 1 - H 14 1.99026 -1.12304 109(v),39(v),104(g) 5. BD ( 1) C 2 - C 3 1.97825 -1.14014 110(g),57(v),111(g),119(v) 115(v),87(v),112(g),105(v) 27(v) 6. BD ( 2) C 2 - C 3 1.71965 -0.52915 26(v),114(v),89(v),107(v) 61(v),25(r),105(v),28(v) 109(g),50(g) 7. BD ( 1) C 2 - C 7 1.97825 -1.14014 108(g),77(v),117(g),112(v) 118(v),47(v),119(g),106(v) 27(v) 8. BD ( 1) C 3 - C 4 1.98046 -1.09871 104(v),108(g),38(v),112(g) 68(v),37(v),115(g),113(g) 67(v) 9. BD ( 1) C 3 - H 11 1.98135 -0.89415 110(v),113(v),37(v),111(g) 108(g),58(v),57(v),104(v) 10. BD ( 1) C 4 - N 5 1.98790 -1.22334 78(v),118(v),112(v),48(v) 111(g),116(g),115(g) 11. BD ( 2) C 4 - N 5 1.67107 -0.51176 25(v),109(v),79(v),26(r) 81(v),50(v),70(g) 12. BD ( 1) C 4 - H 10 1.98347 -0.86442 116(v),108(v),67(v),48(v) 47(v),111(g),113(g) 13. BD ( 1) N 5 - C 6 1.98790 -1.22334 58(v),115(v),119(v),88(v) 117(g),113(g),118(g) 14. BD ( 1) C 6 - C 7 1.98046 -1.09871 104(v),110(g),38(v),119(g) 68(v),37(v),118(g),116(g) 67(v) 15. BD ( 1) C 6 - H 9 1.98347 -0.86442 113(v),110(v),67(v),88(v) 87(v),117(g),116(g) 16. BD ( 1) C 7 - H 8 1.98135 -0.89415 108(v),116(v),37(v),117(g) 110(g),78(v),77(v),104(v) 17. CR ( 1) N 1 1.99960 -15.75317 41(v),37(v),101(v),102(v) 18. CR ( 1) C 2 1.99878 -11.34962 88(v),48(v),104(g),108(g) 110(g),112(v),119(v) 19. CR ( 1) C 3 1.99895 -11.26789 38(v),58(v),110(v),104(v) 37(v),113(v),100(v),115(v) 108(g) 20. CR ( 1) C 4 1.99923 -11.29842 116(v),47(v),68(v),108(v) 112(v),99(v),48(v) 21. CR ( 1) N 5 1.99945 -15.53016 57(v),77(v),111(v),117(v) 58(v),78(v) 22. CR ( 1) C 6 1.99923 -11.29842 113(v),87(v),68(v),110(v) 119(v),98(v),88(v) 23. CR ( 1) C 7 1.99895 -11.26789 38(v),78(v),108(v),104(v) 37(v),116(v),97(v),118(v) 110(g) 24. LP ( 1) N 5 1.94255 -0.67204 111(v),117(v),57(v),77(v) 115(v),118(v),60(v),80(v) 25. LP*( 1) C 6 0.85128 -0.19778 26(v),114(v),81(g),70(v) 90(v),91(v),69(v) 26. LP ( 1) C 7 1.03869 -0.25830 25(v),109(v),81(v),89(g) 40(v),39(v),44(v),79(v) 90(g) 27. RY*( 1) N 1 0.00283 0.95696 28. RY*( 2) N 1 0.00088 1.67124 29. RY*( 3) N 1 0.00014 0.84135 30. RY*( 4) N 1 0.00003 1.43277 31. RY*( 5) N 1 0.00002 2.23089 32. RY*( 6) N 1 0.00001 1.47443 33. RY*( 7) N 1 0.00000 3.88738 34. RY*( 8) N 1 0.00001 1.93645 35. RY*( 9) N 1 0.00000 2.20424 36. RY*( 10) N 1 0.00001 1.87991 37. RY*( 1) C 2 0.00575 1.31825 38. RY*( 2) C 2 0.00546 0.94110 39. RY*( 3) C 2 0.00263 0.76098 40. RY*( 4) C 2 0.00164 2.01494 41. RY*( 5) C 2 0.00042 1.61697 42. RY*( 6) C 2 0.00022 2.48566 43. RY*( 7) C 2 0.00015 1.72190 44. RY*( 8) C 2 0.00011 1.93124 45. RY*( 9) C 2 0.00004 3.95645 46. RY*( 10) C 2 0.00001 2.65657 47. RY*( 1) C 3 0.00459 1.11924 48. RY*( 2) C 3 0.00268 0.88645 49. RY*( 3) C 3 0.00167 1.03456 50. RY*( 4) C 3 0.00035 1.55746 51. RY*( 5) C 3 0.00032 1.22110 52. RY*( 6) C 3 0.00009 2.51324 53. RY*( 7) C 3 0.00004 2.74305 54. RY*( 8) C 3 0.00001 2.54061 55. RY*( 9) C 3 0.00001 4.00457 56. RY*( 10) C 3 0.00000 1.90749 57. RY*( 1) C 4 0.00746 1.04751 58. RY*( 2) C 4 0.00591 0.90539 59. RY*( 3) C 4 0.00138 2.18908 60. RY*( 4) C 4 0.00073 2.41268 61. RY*( 5) C 4 0.00061 0.77970 62. RY*( 6) C 4 0.00035 1.29857 63. RY*( 7) C 4 0.00005 3.10809 64. RY*( 8) C 4 0.00000 3.45399 65. RY*( 9) C 4 0.00001 2.49553 66. RY*( 10) C 4 0.00000 1.89023 67. RY*( 1) N 5 0.00532 1.02135 68. RY*( 2) N 5 0.00234 1.23943 69. RY*( 3) N 5 0.00041 1.90237 70. RY*( 4) N 5 0.00030 0.97251 71. RY*( 5) N 5 0.00027 2.57489 72. RY*( 6) N 5 0.00007 1.98958 73. RY*( 7) N 5 0.00005 2.10062 74. RY*( 8) N 5 0.00002 2.28465 75. RY*( 9) N 5 0.00000 4.03540 76. RY*( 10) N 5 0.00000 1.88848 77. RY*( 1) C 6 0.00746 1.04752 78. RY*( 2) C 6 0.00591 0.90538 79. RY*( 3) C 6 0.00107 2.20280 80. RY*( 4) C 6 0.00073 2.41272 81. RY*( 5) C 6 0.00061 0.76829 82. RY*( 6) C 6 0.00035 1.29858 83. RY*( 7) C 6 0.00005 3.10809 84. RY*( 8) C 6 0.00000 3.45659 85. RY*( 9) C 6 0.00001 2.49293 86. RY*( 10) C 6 0.00000 1.89023 87. RY*( 1) C 7 0.00459 1.11931 88. RY*( 2) C 7 0.00268 0.88615 89. RY*( 3) C 7 0.00138 0.99229 90. RY*( 4) C 7 0.00034 1.51444 91. RY*( 5) C 7 0.00032 1.30935 92. RY*( 6) C 7 0.00009 2.51323 93. RY*( 7) C 7 0.00004 2.74309 94. RY*( 8) C 7 0.00001 2.54032 95. RY*( 9) C 7 0.00001 4.00483 96. RY*( 10) C 7 0.00000 1.90751 97. RY*( 1) H 8 0.00052 0.54250 98. RY*( 1) H 9 0.00072 0.57184 99. RY*( 1) H 10 0.00072 0.57184 100. RY*( 1) H 11 0.00052 0.54250 101. RY*( 1) H 12 0.00090 0.50170 102. RY*( 1) H 13 0.00090 0.50170 103. RY*( 1) H 14 0.00078 0.48590 104. BD*( 1) N 1 - C 2 0.02731 0.33115 105. BD*( 1) N 1 - H 12 0.00501 0.45065 106. BD*( 1) N 1 - H 13 0.00501 0.45065 107. BD*( 1) N 1 - H 14 0.00757 0.45077 108. BD*( 1) C 2 - C 3 0.01931 0.66504 109. BD*( 2) C 2 - C 3 0.39508 -0.02871 114(v),26(v),49(g),107(v) 39(g),89(v),61(v),40(g) 44(g),106(v) 110. BD*( 1) C 2 - C 7 0.01931 0.66504 111. BD*( 1) C 3 - C 4 0.02109 0.67051 112. BD*( 1) C 3 - H 11 0.00907 0.56842 113. BD*( 1) C 4 - N 5 0.01136 0.66289 114. BD*( 2) C 4 - N 5 0.31235 0.01204 109(v),25(v),61(g),70(g) 59(g),69(g),50(v) 115. BD*( 1) C 4 - H 10 0.01421 0.62005 116. BD*( 1) N 5 - C 6 0.01136 0.66289 117. BD*( 1) C 6 - C 7 0.02109 0.67051 118. BD*( 1) C 6 - H 9 0.01421 0.62005 119. BD*( 1) C 7 - H 8 0.00907 0.56842 ------------------------------- Total Lewis 48.16022 ( 96.3204%) Valence non-Lewis 1.75370 ( 3.5074%) Rydberg non-Lewis 0.08609 ( 0.1722%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H7N2(1+)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\4-aminopyridine + H (amino)\\1,1\N\C,1,1.488993176\C,2,1.387423764 ,1,118.8367706\C,3,1.399054408,2,116.2179212,1,-178.8064925,0\N,4,1.34 2625187,3,123.6102675,2,0.28903219,0\C,5,1.342625187,4,118.0372281,3,- 0.0482276,0\C,2,1.387423764,3,122.3041144,4,-0.54696932,0\H,7,1.087661 802,2,123.0549048,3,-179.7829318,0\H,6,1.087041555,7,120.1717811,2,179 .6552812,0\H,4,1.087041555,5,116.2179296,6,179.8981092,0\H,3,1.0876618 02,4,120.7263432,5,179.9673705,0\H,1,1.030398788,2,111.3903001,3,-150. 6469455,0\H,1,1.030398788,2,111.3903001,3,-31.03237037,0\H,1,1.0311385 04,2,111.7750594,3,89.16034206,0\\Version=EM64L-G09RevD.01\State=1-A'\ HF=-302.0635862\MP2=-303.0159831\RMSD=5.095e-09\PG=CS [SG(C1H1N2),X(C4 H6)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:25:26 2019.