Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/121604/Gau-27842.inp -scrdir=/tmp/webmo-5066/121604/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27843. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Feb-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/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=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ CH5ON2(+1) NH protonated ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.60519 B2 1.33213 B3 1.01544 B4 1.01148 B5 1.18776 B6 1.02892 B7 1.02883 B8 1.02883 A1 110.85139 A2 117.30207 A3 125.0554 A4 115.66656 A5 105.15813 A6 113.1017 A7 113.1017 D1 180. D2 0. D3 180. D4 180. D5 -62.0564 D6 62.0564 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 1.605192 3 7 0 1.244886 0.000000 2.079358 4 1 0 1.358969 0.000000 3.088372 5 1 0 2.082521 0.000000 1.512381 6 8 0 -1.070565 0.000000 2.119651 7 1 0 -0.993117 0.000000 -0.269045 8 1 0 0.443450 0.835993 -0.403675 9 1 0 0.443450 -0.835993 -0.403675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605192 0.000000 3 N 2.423525 1.332132 0.000000 4 H 3.374143 2.011621 1.015443 0.000000 5 H 2.573751 2.084589 1.011482 1.734150 0.000000 6 O 2.374664 1.187762 2.315802 2.615542 3.211033 7 H 1.028915 2.121095 3.244018 4.099336 3.554297 8 H 1.028828 2.220604 2.739824 3.705598 2.656447 9 H 1.028828 2.220604 2.739824 3.705598 2.656447 6 7 8 9 6 O 0.000000 7 H 2.389951 0.000000 8 H 3.059135 1.667554 0.000000 9 H 3.059135 1.667554 1.671986 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 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 0.621226 -1.207235 0.000000 2 6 0 0.000000 0.272873 0.000000 3 7 0 -1.331386 0.228306 0.000000 4 1 0 -1.827078 1.114542 0.000000 5 1 0 -1.884323 -0.618663 0.000000 6 8 0 0.788041 1.161563 0.000000 7 1 0 1.641078 -1.070968 0.000000 8 1 0 0.368558 -1.751074 0.835993 9 1 0 0.368558 -1.751074 -0.835993 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4645007 8.8813072 4.9362639 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 0.4173511460D+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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5364529992 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 52 18 NBsUse= 70 1.00D-06 NBFU= 52 18 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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") 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') 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. Keep R1 ints in memory in canonical form, NReq=4086008. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.588544644 A.U. after 14 cycles Convg = 0.4149D-08 -V/T = 2.0095 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.36250 -14.67484 -14.59110 -10.56484 -1.29624 Alpha occ. eigenvalues -- -1.20044 -1.14363 -0.85409 -0.80061 -0.79949 Alpha occ. eigenvalues -- -0.78610 -0.70942 -0.65020 -0.63809 -0.51335 Alpha occ. eigenvalues -- -0.49974 Alpha virt. eigenvalues -- -0.19440 -0.18136 -0.13145 -0.10335 -0.10025 Alpha virt. eigenvalues -- -0.09995 -0.03016 0.07197 0.16589 0.30155 Alpha virt. eigenvalues -- 0.32342 0.39696 0.43015 0.47227 0.47680 Alpha virt. eigenvalues -- 0.48397 0.53760 0.56430 0.60012 0.60882 Alpha virt. eigenvalues -- 0.64195 0.66448 0.66582 0.73613 0.82115 Alpha virt. eigenvalues -- 0.85586 1.01136 1.07648 1.13230 1.16948 Alpha virt. eigenvalues -- 1.17884 1.40772 1.43278 1.47064 1.54178 Alpha virt. eigenvalues -- 1.55329 1.66299 1.71226 1.76646 1.91845 Alpha virt. eigenvalues -- 1.98339 1.99849 2.08972 2.14458 2.20757 Alpha virt. eigenvalues -- 2.39217 2.47006 2.61834 2.73711 2.84615 Alpha virt. eigenvalues -- 3.49939 3.59815 3.84486 4.14474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.36250 -14.67484 -14.59110 -10.56484 -1.29624 1 1 N 1S 0.00001 0.99260 0.00002 -0.00009 -0.06274 2 2S 0.00010 0.03489 0.00001 -0.00008 0.13091 3 2PX -0.00004 0.00009 0.00001 0.00006 -0.00314 4 2PY -0.00001 -0.00031 -0.00001 -0.00015 0.02417 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00055 0.00440 0.00013 0.00242 0.12078 7 3PX 0.00078 0.00003 0.00006 -0.00105 0.00564 8 3PY -0.00011 -0.00003 0.00003 0.00104 0.01085 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00843 -0.00006 -0.00011 0.00120 11 4YY -0.00002 -0.00851 -0.00002 -0.00054 0.00748 12 4ZZ 0.00001 -0.00842 -0.00002 0.00001 0.00055 13 4XY 0.00007 0.00006 0.00004 0.00010 -0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00003 -0.00001 0.00005 0.99286 -0.13611 17 2S 0.00032 -0.00013 0.00030 0.04811 0.27167 18 2PX -0.00013 0.00008 -0.00029 0.00013 0.09481 19 2PY -0.00019 -0.00014 -0.00001 -0.00026 0.10518 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00318 0.00000 -0.00062 -0.00678 0.05683 22 3PX -0.00327 -0.00010 0.00003 0.00250 -0.01967 23 3PY -0.00374 -0.00014 -0.00002 0.00467 -0.03959 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00064 0.00010 -0.00005 -0.00850 0.00073 26 4YY -0.00064 0.00032 0.00003 -0.00910 0.00368 27 4ZZ -0.00007 -0.00003 -0.00002 -0.00964 -0.02374 28 4XY -0.00068 -0.00013 -0.00001 0.00064 0.01937 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 N 1S 0.00003 -0.00002 0.99260 -0.00026 -0.04790 32 2S 0.00015 0.00007 0.03491 -0.00034 0.10090 33 2PX 0.00010 -0.00001 0.00023 -0.00036 0.04311 34 2PY -0.00010 -0.00001 -0.00006 0.00014 0.00584 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00163 -0.00022 0.00448 0.00335 0.07490 37 3PX -0.00041 -0.00014 -0.00015 0.00047 0.01552 38 3PY 0.00116 0.00020 0.00004 -0.00177 0.01681 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00019 -0.00004 -0.00839 -0.00070 0.00921 41 4YY 0.00003 -0.00002 -0.00840 -0.00021 0.00166 42 4ZZ 0.00006 0.00003 -0.00846 -0.00012 -0.00439 43 4XY -0.00014 0.00003 0.00000 0.00008 0.00254 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 H 1S -0.00017 -0.00001 0.00033 0.00026 0.01922 47 2S -0.00021 -0.00007 -0.00063 0.00040 -0.00421 48 5 H 1S 0.00026 0.00005 0.00032 -0.00036 0.02012 49 2S 0.00018 0.00003 -0.00061 -0.00046 0.00235 50 6 O 1S 0.99268 0.00000 -0.00001 -0.00012 -0.16957 51 2S 0.02542 0.00004 -0.00001 0.00071 0.36452 52 2PX -0.00092 0.00001 0.00001 -0.00012 -0.10276 53 2PY -0.00108 0.00000 0.00000 -0.00004 -0.12145 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01620 0.00000 0.00023 -0.00513 0.34688 56 3PX -0.00146 0.00001 0.00003 0.00162 -0.03844 57 3PY -0.00168 0.00012 -0.00009 0.00156 -0.04496 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00805 -0.00001 -0.00011 0.00042 -0.00150 60 4YY -0.00791 -0.00006 0.00004 0.00019 0.00212 61 4ZZ -0.00839 0.00003 -0.00002 0.00053 -0.00889 62 4XY 0.00045 -0.00001 -0.00002 -0.00011 0.01169 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00002 0.00029 -0.00001 -0.00002 0.03353 66 2S -0.00026 -0.00049 -0.00004 0.00030 -0.00456 67 8 H 1S 0.00005 0.00029 0.00000 -0.00018 0.03045 68 2S -0.00002 -0.00051 0.00000 0.00042 -0.00377 69 9 H 1S 0.00005 0.00029 0.00000 -0.00018 0.03045 70 2S -0.00002 -0.00051 0.00000 0.00042 -0.00377 6 7 8 9 10 O O O O O Eigenvalues -- -1.20044 -1.14363 -0.85409 -0.80061 -0.79949 1 1 N 1S -0.18388 0.06209 0.01458 0.00000 -0.00035 2 2S 0.39094 -0.13527 -0.03425 0.00000 0.00035 3 2PX 0.00665 -0.03530 -0.14633 0.00000 0.31699 4 2PY -0.03415 0.02741 0.21963 0.00000 0.35011 5 2PZ 0.00000 0.00000 0.00000 0.50519 0.00000 6 3S 0.41903 -0.14497 -0.04432 0.00000 0.01332 7 3PX -0.00646 -0.02458 -0.07734 0.00000 0.18687 8 3PY -0.01265 0.00901 0.11989 0.00000 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0.00000 68 2S 0.00000 -0.00008 0.00002 -0.00008 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 70 2S 0.00000 -0.00008 0.00002 -0.00008 0.00000 51 52 53 54 55 51 2S 0.51318 52 2PX 0.00000 0.70055 53 2PY 0.00000 0.00000 0.67529 54 2PZ 0.00000 0.00000 0.00000 0.61439 55 3S 0.45018 0.00000 0.00000 0.00000 0.74864 56 3PX 0.00000 0.19977 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.18329 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.19358 0.00000 59 4XX -0.00526 0.00000 0.00000 0.00000 -0.01001 60 4YY -0.00549 0.00000 0.00000 0.00000 -0.01379 61 4ZZ -0.00388 0.00000 0.00000 0.00000 -0.00375 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 66 2S 0.00045 0.00074 0.00035 0.00000 0.00305 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 -0.00002 0.00025 -0.00008 -0.00013 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 -0.00002 0.00025 -0.00008 -0.00013 56 57 58 59 60 56 3PX 0.23121 57 3PY 0.00000 0.20320 58 3PZ 0.00000 0.00000 0.24522 59 4XX 0.00000 0.00000 0.00000 0.00217 60 4YY 0.00000 0.00000 0.00000 -0.00029 0.00279 61 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00003 -0.00048 0.00000 0.00000 -0.00001 66 2S 0.00273 0.00238 0.00000 -0.00012 0.00002 67 8 H 1S -0.00001 0.00009 -0.00003 0.00000 0.00000 68 2S -0.00016 0.00162 -0.00058 -0.00001 0.00004 69 9 H 1S -0.00001 0.00009 -0.00003 0.00000 0.00000 70 2S -0.00016 0.00162 -0.00058 -0.00001 0.00004 61 62 63 64 65 61 4ZZ 0.00038 62 4XY 0.00000 0.00153 63 4XZ 0.00000 0.00000 0.00099 64 4YZ 0.00000 0.00000 0.00000 0.00164 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.18612 66 2S 0.00000 0.00005 0.00000 0.00000 0.03272 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00074 68 2S 0.00000 0.00000 0.00000 -0.00001 -0.00387 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00074 70 2S 0.00000 0.00000 0.00000 -0.00001 -0.00387 66 67 68 69 70 66 2S 0.02435 67 8 H 1S -0.00278 0.19033 68 2S -0.00109 0.03891 0.02682 69 9 H 1S -0.00278 -0.00079 -0.00395 0.19033 70 2S -0.00109 -0.00395 -0.00343 0.03891 0.02682 Gross orbital populations: 1 1 1 N 1S 1.99159 2 2S 0.78827 3 2PX 0.86016 4 2PY 0.85585 5 2PZ 0.85016 6 3S 0.86268 7 3PX 0.52890 8 3PY 0.51421 9 3PZ 0.50813 10 4XX 0.01352 11 4YY 0.00410 12 4ZZ 0.01317 13 4XY 0.00276 14 4XZ 0.00169 15 4YZ 0.01070 16 2 C 1S 1.99178 17 2S 0.72927 18 2PX 0.73705 19 2PY 0.62895 20 2PZ 0.57785 21 3S 0.19528 22 3PX 0.02936 23 3PY 0.05653 24 3PZ 0.27081 25 4XX 0.02653 26 4YY 0.01812 27 4ZZ -0.03213 28 4XY 0.02975 29 4XZ 0.02708 30 4YZ 0.01066 31 3 N 1S 1.99147 32 2S 0.76299 33 2PX 0.78986 34 2PY 0.83319 35 2PZ 0.97568 36 3S 0.83287 37 3PX 0.32236 38 3PY 0.46006 39 3PZ 0.71296 40 4XX 0.01085 41 4YY 0.02414 42 4ZZ -0.02590 43 4XY 0.00960 44 4XZ 0.00371 45 4YZ 0.00007 46 4 H 1S 0.47859 47 2S 0.09614 48 5 H 1S 0.48937 49 2S 0.11735 50 6 O 1S 1.99250 51 2S 0.91742 52 2PX 1.00959 53 2PY 0.98406 54 2PZ 0.87198 55 3S 1.03100 56 3PX 0.51879 57 3PY 0.47680 58 3PZ 0.53437 59 4XX -0.00632 60 4YY -0.00411 61 4ZZ -0.00979 62 4XY 0.00937 63 4XZ 0.00504 64 4YZ 0.00741 65 7 H 1S 0.46865 66 2S 0.08094 67 8 H 1S 0.47527 68 2S 0.08681 69 9 H 1S 0.47527 70 2S 0.08681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042688 0.104711 -0.123079 0.003763 0.001664 -0.082441 2 C 0.104711 4.233168 0.342681 -0.013584 -0.013270 0.656361 3 N -0.123079 0.342681 6.928999 0.310015 0.304606 -0.069333 4 H 0.003763 -0.013584 0.310015 0.288825 -0.014166 0.000116 5 H 0.001664 -0.013270 0.304606 -0.014166 0.326025 0.002036 6 O -0.082441 0.656361 -0.069333 0.000116 0.002036 7.820315 7 H 0.284344 -0.006186 0.003577 -0.000070 -0.000108 0.009100 8 H 0.287122 -0.003494 0.003221 -0.000083 -0.000034 0.000977 9 H 0.287122 -0.003494 0.003221 -0.000083 -0.000034 0.000977 7 8 9 1 N 0.284344 0.287122 0.287122 2 C -0.006186 -0.003494 -0.003494 3 N 0.003577 0.003221 0.003221 4 H -0.000070 -0.000083 -0.000083 5 H -0.000108 -0.000034 -0.000034 6 O 0.009100 0.000977 0.000977 7 H 0.275898 -0.008482 -0.008482 8 H -0.008482 0.294971 -0.012120 9 H -0.008482 -0.012120 0.294971 Mulliken atomic charges: 1 1 N -0.805894 2 C 0.703107 3 N -0.703907 4 H 0.425269 5 H 0.393281 6 O -0.338109 7 H 0.450411 8 H 0.437921 9 H 0.437921 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520359 2 C 0.703107 3 N 0.114643 6 O -0.338109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 256.0020 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4533 Y= -5.8418 Z= 0.0000 Tot= 6.0198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4657 YY= -13.0223 ZZ= -20.8483 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= 2.4231 ZZ= -5.4028 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7792 YYY= -15.9986 ZZZ= 0.0000 XYY= -2.0718 XXY= -3.8781 XXZ= 0.0000 XZZ= 2.5517 YZZ= -4.8208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7856 YYYY= -106.0576 ZZZZ= -19.9646 XXXY= -4.9292 XXXZ= 0.0000 YYYX= -4.1213 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4422 XXZZ= -27.5228 YYZZ= -17.8574 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4339 N-N= 1.295364529992D+02 E-N=-7.784635322847D+02 KE= 2.234629895136D+02 Symmetry A' KE= 2.134311566624D+02 Symmetry A" KE= 1.003183285116D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.362498 29.026219 2 O -14.674838 21.955011 3 O -14.591104 21.954595 4 O -10.564836 15.885695 5 O -1.296245 2.487008 6 O -1.200444 2.063427 7 O -1.143625 2.046248 8 O -0.854090 1.749782 9 O -0.800610 1.382300 10 O -0.799486 1.463974 11 O -0.786100 1.468476 12 O -0.709416 1.723131 13 O -0.650204 2.481628 14 O -0.638089 1.636549 15 O -0.513352 2.410384 16 O -0.499742 1.997067 17 V -0.194399 2.070599 18 V -0.181357 1.276098 19 V -0.131452 1.964565 20 V -0.103353 1.294061 21 V -0.100247 1.275769 22 V -0.099947 1.258707 23 V -0.030161 1.610829 24 V 0.071968 1.850247 25 V 0.165891 2.205145 26 V 0.301551 1.933045 27 V 0.323421 1.833442 28 V 0.396965 2.229075 29 V 0.430154 2.205466 30 V 0.472267 2.282363 31 V 0.476803 2.229596 32 V 0.483966 3.072977 33 V 0.537597 2.304313 34 V 0.564300 2.222499 35 V 0.600119 2.891287 36 V 0.608824 3.065767 37 V 0.641952 2.798115 38 V 0.664478 3.206671 39 V 0.665824 2.489288 40 V 0.736128 2.889725 41 V 0.821150 3.381402 42 V 0.855865 2.989212 43 V 1.011360 2.409320 44 V 1.076481 2.790853 45 V 1.132303 2.574091 46 V 1.169481 2.627615 47 V 1.178838 2.787307 48 V 1.407720 2.823993 49 V 1.432784 2.879345 50 V 1.470637 3.146795 51 V 1.541784 2.863486 52 V 1.553293 3.175403 53 V 1.662989 3.099672 54 V 1.712260 3.198504 55 V 1.766455 3.322537 56 V 1.918452 3.804073 57 V 1.983395 3.579996 58 V 1.998494 3.779546 59 V 2.089715 3.855072 60 V 2.144581 3.733407 61 V 2.207568 4.040313 62 V 2.392174 4.430384 63 V 2.470056 3.975822 64 V 2.618340 4.714413 65 V 2.737113 4.941099 66 V 2.846155 5.188460 67 V 3.499393 9.896957 68 V 3.598151 10.063335 69 V 3.844861 10.305845 70 V 4.144736 11.040178 Total kinetic energy from orbitals= 2.234629895136D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2012 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2012); http://www.chem.wisc.edu/~nbo5 /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: CH5ON2(+1) NH protonated Storage needed: 24864 in NPA, 19906 in NBO ( 33554432 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99967 -14.53464 2 N 1 s Val( 2s) 1.45100 -0.93064 3 N 1 s Ryd( 3s) 0.00104 1.22436 4 N 1 s Ryd( 4s) 0.00001 3.46481 5 N 1 px Val( 2p) 1.49695 -0.55133 6 N 1 px Ryd( 3p) 0.00173 0.57426 7 N 1 py Val( 2p) 1.44845 -0.54412 8 N 1 py Ryd( 3p) 0.00165 0.53964 9 N 1 pz Val( 2p) 1.48444 -0.54632 10 N 1 pz Ryd( 3p) 0.00015 0.56512 11 N 1 dxy Ryd( 3d) 0.00053 1.68519 12 N 1 dxz Ryd( 3d) 0.00033 1.47342 13 N 1 dyz Ryd( 3d) 0.00170 1.84419 14 N 1 dx2y2 Ryd( 3d) 0.00127 1.85531 15 N 1 dz2 Ryd( 3d) 0.00095 1.83879 16 C 2 s Cor( 1s) 1.99944 -10.45232 17 C 2 s Val( 2s) 0.73013 -0.38105 18 C 2 s Ryd( 3s) 0.00310 1.54502 19 C 2 s Ryd( 4s) 0.00022 2.49492 20 C 2 px Val( 2p) 0.81578 -0.22344 21 C 2 px Ryd( 3p) 0.01368 0.42706 22 C 2 py Val( 2p) 0.73003 -0.25766 23 C 2 py Ryd( 3p) 0.01270 0.49523 24 C 2 pz Val( 2p) 0.85301 -0.36020 25 C 2 pz Ryd( 3p) 0.00193 0.34932 26 C 2 dxy Ryd( 3d) 0.00180 2.24641 27 C 2 dxz Ryd( 3d) 0.00318 1.86224 28 C 2 dyz Ryd( 3d) 0.00113 1.76186 29 C 2 dx2y2 Ryd( 3d) 0.00428 2.31448 30 C 2 dz2 Ryd( 3d) 0.00048 2.05443 31 N 3 s Cor( 1s) 1.99940 -14.44032 32 N 3 s Val( 2s) 1.34154 -0.79360 33 N 3 s Ryd( 3s) 0.00076 1.15103 34 N 3 s Ryd( 4s) 0.00005 3.55628 35 N 3 px Val( 2p) 1.33094 -0.46514 36 N 3 px Ryd( 3p) 0.00222 0.65585 37 N 3 py Val( 2p) 1.46136 -0.46274 38 N 3 py Ryd( 3p) 0.00082 1.01078 39 N 3 pz Val( 2p) 1.69511 -0.47874 40 N 3 pz Ryd( 3p) 0.00235 0.51249 41 N 3 dxy Ryd( 3d) 0.00089 2.07424 42 N 3 dxz Ryd( 3d) 0.00078 1.63199 43 N 3 dyz Ryd( 3d) 0.00003 1.41425 44 N 3 dx2y2 Ryd( 3d) 0.00165 2.08085 45 N 3 dz2 Ryd( 3d) 0.00164 1.91438 46 H 4 s Val( 1s) 0.52190 -0.03526 47 H 4 s Ryd( 2s) 0.00067 0.39682 48 H 5 s Val( 1s) 0.55198 -0.06915 49 H 5 s Ryd( 2s) 0.00060 0.36058 50 O 6 s Cor( 1s) 1.99978 -19.08452 51 O 6 s Val( 2s) 1.69501 -1.10516 52 O 6 s Ryd( 3s) 0.00063 1.81161 53 O 6 s Ryd( 4s) 0.00005 3.50606 54 O 6 px Val( 2p) 1.67844 -0.49064 55 O 6 px Ryd( 3p) 0.00081 1.02854 56 O 6 py Val( 2p) 1.64576 -0.49532 57 O 6 py Ryd( 3p) 0.00080 1.00672 58 O 6 pz Val( 2p) 1.44217 -0.45294 59 O 6 pz Ryd( 3p) 0.00099 0.82511 60 O 6 dxy Ryd( 3d) 0.00505 2.22146 61 O 6 dxz Ryd( 3d) 0.00192 1.69139 62 O 6 dyz Ryd( 3d) 0.00320 1.70889 63 O 6 dx2y2 Ryd( 3d) 0.00509 1.92726 64 O 6 dz2 Ryd( 3d) 0.00158 1.83112 65 H 7 s Val( 1s) 0.50296 -0.09795 66 H 7 s Ryd( 2s) 0.00127 0.36880 67 H 8 s Val( 1s) 0.51892 -0.11458 68 H 8 s Ryd( 2s) 0.00061 0.34151 69 H 9 s Val( 1s) 0.51892 -0.11458 70 H 9 s Ryd( 2s) 0.00061 0.34151 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.88987 1.99967 5.88083 0.00936 7.88987 C 2 0.82911 1.99944 3.12894 0.04250 5.17089 N 3 -0.83955 1.99940 5.82895 0.01119 7.83955 H 4 0.47743 0.00000 0.52190 0.00067 0.52257 H 5 0.44742 0.00000 0.55198 0.00060 0.55258 O 6 -0.48127 1.99978 6.46138 0.02010 8.48127 H 7 0.49577 0.00000 0.50296 0.00127 0.50423 H 8 0.48048 0.00000 0.51892 0.00061 0.51952 H 9 0.48048 0.00000 0.51892 0.00061 0.51952 ==================================================================== * Total * 1.00000 7.99830 23.91478 0.08692 32.00000 Natural Population -------------------------------------------------------- Core 7.99830 ( 99.9787% of 8) Valence 23.91478 ( 99.6449% of 24) Natural Minimal Basis 31.91308 ( 99.7284% of 32) Natural Rydberg Basis 0.08692 ( 0.2716% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.45)2p( 4.43) C 2 [core]2s( 0.73)2p( 2.40)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.34)2p( 4.49)3p( 0.01) H 4 1s( 0.52) H 5 1s( 0.55) O 6 [core]2s( 1.70)2p( 4.77)3d( 0.02) H 7 1s( 0.50) H 8 1s( 0.52) H 9 1s( 0.52) 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 31.18337 0.81663 4 10 0 2 3 3 0.29 2(2) 1.90 30.93880 1.06120 4 10 0 2 3 3 0.21 3(3) 1.90 30.63563 1.36437 4 11 0 1 3 3 0.29 4(4) 1.90 30.93880 1.06120 4 10 0 2 3 3 0.21 5(5) 1.90 30.63563 1.36437 4 11 0 1 3 3 0.29 6(6) 1.90 30.93880 1.06120 4 10 0 2 3 3 0.21 7(7) 1.90 30.63563 1.36437 4 11 0 1 3 3 0.29 8(8) 1.90 30.93880 1.06120 4 10 0 2 3 3 0.21 9(9) 1.90 30.63563 1.36437 4 11 0 1 3 3 0.29 10(1) 1.80 31.18337 0.81663 4 10 0 2 2 3 0.29 11(2) 1.80 30.93880 1.06120 4 10 0 2 2 3 0.21 12(3) 1.80 30.17679 1.82321 4 11 0 1 3 3 0.85 13(4) 1.80 31.18337 0.81663 4 10 0 2 2 3 0.29 14(5) 1.80 30.93880 1.06120 4 10 0 2 2 3 0.21 15(6) 1.80 30.17679 1.82321 4 11 0 1 3 3 0.85 16(7) 1.80 31.18337 0.81663 4 10 0 2 2 3 0.29 17(8) 1.80 30.93880 1.06120 4 10 0 2 2 3 0.21 18(9) 1.80 30.17679 1.82321 4 11 0 1 3 3 0.85 19(1) 1.70 31.34026 0.65974 4 9 0 3 1 2 0.29 20(2) 1.70 31.09569 0.90431 4 9 0 3 1 2 0.85 21(3) 1.70 31.34026 0.65974 4 9 0 3 1 2 0.29 22(1) 1.60 31.34026 0.65974 4 9 0 3 0 2 0.29 23(2) 1.60 31.34026 0.65974 4 9 0 3 0 2 0.29 24(1) 1.50 29.76655 2.23345 4 8 0 4 0 6 0.75 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) 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 ( 0.000001) 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. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 25(2) 1.50 30.45522 1.54478 4 8 0 4 0 4 0.76 26(3) 1.50 30.45522 1.54478 4 8 0 4 0 4 0.76 27(4) 1.50 30.77458 1.22542 4 8 0 4 0 3 0.75 28(5) 1.50 30.45522 1.54478 4 8 0 4 0 4 0.76 29(6) 1.50 30.45522 1.54478 4 8 0 4 0 4 0.76 30(7) 1.50 30.77458 1.22542 4 8 0 4 0 3 0.75 31(1) 1.70 31.34026 0.65974 4 9 0 3 1 2 0.29 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 7.99830 ( 99.979% of 8) Valence Lewis 23.34196 ( 97.258% of 24) ================== ============================ Total Lewis 31.34026 ( 97.938% of 32) ----------------------------------------------------- Valence non-Lewis 0.60602 ( 1.894% of 32) Rydberg non-Lewis 0.05373 ( 0.168% of 32) ================== ============================ Total non-Lewis 0.65974 ( 2.062% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.99132) BD ( 1) N 1- C 2 ( 68.86%) 0.8298* N 1 s( 25.82%)p 2.87( 74.15%)d 0.00( 0.03%) 0.0001 0.5080 -0.0099 -0.0011 -0.3799 0.0088 0.7726 -0.0154 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0094 -0.0086 ( 31.14%) 0.5580* C 2 s( 22.82%)p 3.37( 77.01%)d 0.01( 0.17%) -0.0002 0.4768 -0.0293 0.0028 0.3702 0.0144 -0.7955 0.0064 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.0303 -0.0172 2. (1.99450) BD ( 1) N 1- H 7 ( 74.90%) 0.8654* N 1 s( 24.29%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 0.4928 0.0025 0.0004 0.8638 0.0039 0.1007 -0.0090 0.0000 0.0000 0.0046 0.0000 0.0000 0.0242 -0.0143 ( 25.10%) 0.5010* H 7 s(100.00%) 1.0000 -0.0023 3. (1.99262) BD ( 1) N 1- H 8 ( 74.12%) 0.8610* N 1 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) -0.0001 0.4992 0.0064 0.0002 -0.2330 0.0028 -0.4428 -0.0088 0.7066 0.0070 0.0075 -0.0096 -0.0225 -0.0065 0.0135 ( 25.88%) 0.5087* H 8 s(100.00%) 1.0000 -0.0017 4. (1.99262) BD ( 1) N 1- H 9 ( 74.12%) 0.8610* N 1 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) -0.0001 0.4992 0.0064 0.0002 -0.2330 0.0028 -0.4428 -0.0088 -0.7066 -0.0070 0.0075 0.0096 0.0225 -0.0065 0.0135 ( 25.88%) 0.5087* H 9 s(100.00%) 1.0000 -0.0017 5. (1.99363) BD ( 1) C 2- N 3 ( 39.22%) 0.6263* C 2 s( 39.39%)p 1.54( 60.49%)d 0.00( 0.11%) 0.0000 0.6276 0.0010 -0.0008 -0.7768 -0.0318 0.0132 0.0201 0.0000 0.0000 0.0074 0.0000 0.0000 0.0307 -0.0115 ( 60.78%) 0.7796* N 3 s( 37.45%)p 1.67( 62.43%)d 0.00( 0.12%) 0.0000 0.6120 0.0043 -0.0043 0.7899 0.0165 -0.0037 -0.0027 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0276 -0.0214 6. (1.99603) BD ( 1) C 2- O 6 ( 34.72%) 0.5892* C 2 s( 37.64%)p 1.65( 62.22%)d 0.00( 0.14%) -0.0002 0.6132 0.0196 -0.0033 0.5062 0.0267 0.6026 0.0456 0.0000 0.0000 0.0342 0.0000 0.0000 -0.0032 -0.0136 ( 65.28%) 0.8080* O 6 s( 41.68%)p 1.39( 57.92%)d 0.01( 0.40%) 0.0000 0.6454 0.0157 -0.0018 -0.5030 0.0053 -0.5710 0.0082 0.0000 0.0000 0.0546 0.0000 0.0000 -0.0071 -0.0306 7. (1.99348) BD ( 2) C 2- O 6 ( 32.38%) 0.5690* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0340 0.0000 0.0373 0.0352 0.0000 0.0000 ( 67.62%) 0.8223* O 6 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0093 0.0000 -0.0371 -0.0467 0.0000 0.0000 8. (1.97921) BD ( 1) N 3- H 4 ( 73.86%) 0.8594* N 3 s( 30.66%)p 2.26( 69.26%)d 0.00( 0.08%) -0.0003 0.5537 -0.0020 0.0020 -0.4253 -0.0208 0.7150 -0.0033 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0142 -0.0192 ( 26.14%) 0.5113* H 4 s(100.00%) 1.0000 -0.0027 9. (1.98748) BD ( 1) N 3- H 5 ( 72.50%) 0.8515* N 3 s( 31.74%)p 2.15( 68.17%)d 0.00( 0.09%) -0.0003 0.5634 0.0016 0.0021 -0.4392 -0.0259 -0.6987 0.0054 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0128 -0.0197 ( 27.50%) 0.5244* H 5 s(100.00%) 1.0000 -0.0024 10. (1.99967) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 11. (1.99944) CR ( 1) C 2 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 12. (1.99941) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99978) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.69664) LP ( 1) N 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0217 0.0000 0.0204 -0.0035 0.0000 0.0000 15. (1.97341) LP ( 1) O 6 s( 58.20%)p 0.72( 41.74%)d 0.00( 0.07%) -0.0005 0.7628 -0.0088 0.0008 0.4576 0.0029 0.4560 -0.0015 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0010 0.0129 16. (1.75101) LP ( 2) O 6 s( 0.10%)p99.99( 99.61%)d 2.82( 0.29%) 0.0000 0.0321 -0.0003 0.0016 -0.7307 -0.0042 0.6798 0.0054 0.0000 0.0000 0.0071 0.0000 0.0000 0.0534 0.0015 17. (0.00227) RY*( 1) N 1 s( 27.74%)p 2.51( 69.61%)d 0.10( 2.65%) 0.0000 0.0146 0.5262 -0.0180 -0.0006 -0.7052 0.0123 0.4457 0.0000 0.0000 0.0555 0.0000 0.0000 -0.1427 -0.0551 18. (0.00080) RY*( 2) N 1 s( 3.43%)p21.80( 74.70%)d 6.38( 21.88%) 0.0000 0.0059 0.1832 -0.0259 0.0082 0.6181 0.0070 0.6040 0.0000 0.0000 0.2658 0.0000 0.0000 -0.3849 0.0010 19. (0.00025) RY*( 3) N 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.0406 0.0000 -0.3263 0.9441 0.0000 0.0000 20. (0.00006) RY*( 4) N 1 s( 17.87%)p 1.88( 33.58%)d 2.72( 48.55%) 21. (0.00004) RY*( 5) N 1 s( 0.00%)p 1.00( 20.41%)d 3.90( 79.59%) 22. (0.00002) RY*( 6) N 1 s( 64.58%)p 0.19( 12.44%)d 0.36( 22.98%) 23. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 79.48%)d 0.26( 20.52%) 24. (0.00000) RY*( 8) N 1 s( 72.67%)p 0.05( 3.97%)d 0.32( 23.36%) 25. (0.00001) RY*( 9) N 1 s( 13.71%)p 0.39( 5.36%)d 5.90( 80.93%) 26. (0.00000) RY*(10) N 1 s( 0.03%)p18.39( 0.48%)d99.99( 99.49%) 27. (0.01968) RY*( 1) C 2 s( 8.09%)p10.99( 88.89%)d 0.37( 3.02%) 0.0000 -0.0247 0.2833 0.0050 -0.0434 0.7594 -0.0192 0.5568 0.0000 0.0000 -0.0848 0.0000 0.0000 -0.1515 0.0083 28. (0.01046) RY*( 2) C 2 s( 4.57%)p12.59( 57.58%)d 8.28( 37.85%) 0.0000 -0.0276 0.2078 0.0425 0.0340 -0.4118 -0.0386 0.6353 0.0000 0.0000 0.1210 0.0000 0.0000 0.5972 0.0848 29. (0.00516) RY*( 3) C 2 s( 0.00%)p 1.00( 2.06%)d47.48( 97.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0532 -0.1334 0.0000 0.8866 0.4396 0.0000 0.0000 30. (0.00213) RY*( 4) C 2 s( 0.18%)p99.99( 36.52%)d99.99( 63.31%) 0.0000 -0.0086 -0.0149 0.0384 -0.0053 -0.4592 0.0275 0.3918 0.0000 0.0000 -0.4954 0.0000 0.0000 -0.6163 -0.0886 31. (0.00134) RY*( 5) C 2 s( 0.00%)p 1.00( 86.28%)d 0.16( 13.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0306 0.9284 0.0000 0.2682 -0.2554 0.0000 0.0000 32. (0.00087) RY*( 6) C 2 s( 32.37%)p 0.13( 4.13%)d 1.96( 63.50%) 0.0000 -0.0039 0.5669 0.0485 -0.0079 -0.1957 -0.0344 -0.0422 0.0000 0.0000 0.6646 0.0000 0.0000 -0.4357 0.0589 33. (0.00018) RY*( 7) C 2 s( 97.27%)p 0.01( 0.59%)d 0.02( 2.14%) 0.0000 -0.0049 -0.2403 0.9565 -0.0051 0.0483 0.0068 0.0592 0.0000 0.0000 0.1349 0.0000 0.0000 -0.0345 -0.0452 34. (0.00015) RY*( 8) C 2 s( 57.17%)p 0.22( 12.33%)d 0.53( 30.50%) 0.0000 0.0214 0.7043 0.2742 0.0144 -0.0197 -0.0002 -0.3503 0.0000 0.0000 -0.5037 0.0000 0.0000 0.2091 -0.0873 35. (0.00001) RY*( 9) C 2 s( 0.50%)p 0.48( 0.24%)d99.99( 99.26%) 36. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 11.92%)d 7.39( 88.08%) 37. (0.00163) RY*( 1) N 3 s( 0.00%)p 1.00( 95.24%)d 0.05( 4.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9758 0.0000 0.2012 0.0844 0.0000 0.0000 38. (0.00112) RY*( 2) N 3 s( 53.59%)p 0.74( 39.39%)d 0.13( 7.02%) 0.0000 0.0028 0.7320 0.0101 -0.0072 0.3570 -0.0027 -0.5162 0.0000 0.0000 0.0056 0.0000 0.0000 -0.2621 -0.0385 39. (0.00080) RY*( 3) N 3 s( 17.41%)p 3.68( 64.04%)d 1.07( 18.56%) 0.0000 0.0006 0.4165 -0.0250 -0.0053 0.2289 0.0146 0.7666 0.0000 0.0000 0.4273 0.0000 0.0000 -0.0193 -0.0512 40. (0.00016) RY*( 4) N 3 s( 14.35%)p 5.42( 77.81%)d 0.55( 7.84%) 0.0000 -0.0182 0.3365 0.1730 0.0363 -0.8812 0.0069 -0.0156 0.0000 0.0000 0.1611 0.0000 0.0000 -0.2061 -0.0999 41. (0.00004) RY*( 5) N 3 s( 9.80%)p 1.18( 11.53%)d 8.03( 78.67%) 42. (0.00002) RY*( 6) N 3 s( 8.80%)p 0.31( 2.74%)d10.05( 88.45%) 43. (0.00001) RY*( 7) N 3 s( 0.00%)p 1.00( 4.06%)d23.64( 95.94%) 44. (0.00002) RY*( 8) N 3 s( 2.71%)p 0.47( 1.28%)d35.41( 96.01%) 45. (0.00000) RY*( 9) N 3 s( 93.49%)p 0.04( 3.35%)d 0.03( 3.16%) 46. (0.00000) RY*(10) N 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 47. (0.00068) RY*( 1) H 4 s(100.00%) 0.0027 1.0000 48. (0.00061) RY*( 1) H 5 s(100.00%) 0.0024 1.0000 49. (0.00121) RY*( 1) O 6 s( 0.36%)p99.99( 98.50%)d 3.16( 1.14%) 0.0000 0.0023 0.0592 -0.0103 0.0074 -0.7158 -0.0075 0.6873 0.0000 0.0000 -0.0707 0.0000 0.0000 0.0785 0.0165 50. (0.00106) RY*( 2) O 6 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.9937 0.0000 0.0984 -0.0521 0.0000 0.0000 51. (0.00032) RY*( 3) O 6 s( 35.96%)p 1.46( 52.65%)d 0.32( 11.40%) 0.0000 -0.0140 0.5894 0.1095 0.0273 0.5109 0.0247 0.5139 0.0000 0.0000 0.2837 0.0000 0.0000 0.0229 -0.1816 52. (0.00009) RY*( 4) O 6 s( 64.99%)p 0.50( 32.32%)d 0.04( 2.69%) 53. (0.00003) RY*( 5) O 6 s( 13.25%)p 0.23( 3.11%)d 6.31( 83.64%) 54. (0.00002) RY*( 6) O 6 s( 6.71%)p 0.77( 5.17%)d13.12( 88.11%) 55. (0.00000) RY*( 7) O 6 s( 0.00%)p 1.00( 1.11%)d89.26( 98.89%) 56. (0.00000) RY*( 8) O 6 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 57. (0.00000) RY*( 9) O 6 s( 78.52%)p 0.11( 8.94%)d 0.16( 12.53%) 58. (0.00000) RY*(10) O 6 s( 0.22%)p 0.19( 0.04%)d99.99( 99.73%) 59. (0.00127) RY*( 1) H 7 s(100.00%) 0.0023 1.0000 60. (0.00061) RY*( 1) H 8 s(100.00%) 0.0017 1.0000 61. (0.00061) RY*( 1) H 9 s(100.00%) 0.0017 1.0000 62. (0.20705) BD*( 1) N 1- C 2 ( 31.14%) 0.5580* N 1 s( 25.82%)p 2.87( 74.15%)d 0.00( 0.03%) -0.0001 -0.5080 0.0099 0.0011 0.3799 -0.0088 -0.7726 0.0154 0.0000 0.0000 0.0121 0.0000 0.0000 0.0094 0.0086 ( 68.86%) -0.8298* C 2 s( 22.82%)p 3.37( 77.01%)d 0.01( 0.17%) 0.0002 -0.4768 0.0293 -0.0028 -0.3702 -0.0144 0.7955 -0.0064 0.0000 0.0000 0.0229 0.0000 0.0000 0.0303 0.0172 63. (0.00313) BD*( 1) N 1- H 7 ( 25.10%) 0.5010* N 1 s( 24.29%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 -0.4928 -0.0025 -0.0004 -0.8638 -0.0039 -0.1007 0.0090 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0242 0.0143 ( 74.90%) -0.8654* H 7 s(100.00%) -1.0000 0.0023 64. (0.00445) BD*( 1) N 1- H 8 ( 25.88%) 0.5087* N 1 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) 0.0001 -0.4992 -0.0064 -0.0002 0.2330 -0.0028 0.4428 0.0088 -0.7066 -0.0070 -0.0075 0.0096 0.0225 0.0065 -0.0135 ( 74.12%) -0.8610* H 8 s(100.00%) -1.0000 0.0017 65. (0.00445) BD*( 1) N 1- H 9 ( 25.88%) 0.5087* N 1 s( 24.93%)p 3.01( 74.98%)d 0.00( 0.09%) 0.0001 -0.4992 -0.0064 -0.0002 0.2330 -0.0028 0.4428 0.0088 0.7066 0.0070 -0.0075 -0.0096 -0.0225 0.0065 -0.0135 ( 74.12%) -0.8610* H 9 s(100.00%) -1.0000 0.0017 66. (0.05540) BD*( 1) C 2- N 3 ( 60.78%) 0.7796* C 2 s( 39.39%)p 1.54( 60.49%)d 0.00( 0.11%) 0.0000 0.6276 0.0010 -0.0008 -0.7768 -0.0318 0.0132 0.0201 0.0000 0.0000 0.0074 0.0000 0.0000 0.0307 -0.0115 ( 39.22%) -0.6263* N 3 s( 37.45%)p 1.67( 62.43%)d 0.00( 0.12%) 0.0000 0.6120 0.0043 -0.0043 0.7899 0.0165 -0.0037 -0.0027 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0276 -0.0214 67. (0.01162) BD*( 1) C 2- O 6 ( 65.28%) 0.8080* C 2 s( 37.64%)p 1.65( 62.22%)d 0.00( 0.14%) -0.0002 0.6132 0.0196 -0.0033 0.5062 0.0267 0.6026 0.0456 0.0000 0.0000 0.0342 0.0000 0.0000 -0.0032 -0.0136 ( 34.72%) -0.5892* O 6 s( 41.68%)p 1.39( 57.92%)d 0.01( 0.40%) 0.0000 0.6454 0.0157 -0.0018 -0.5030 0.0053 -0.5710 0.0082 0.0000 0.0000 0.0546 0.0000 0.0000 -0.0071 -0.0306 68. (0.30647) BD*( 2) C 2- O 6 ( 67.62%) 0.8223* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0340 0.0000 0.0373 0.0352 0.0000 0.0000 ( 32.38%) -0.5690* O 6 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0093 0.0000 -0.0371 -0.0467 0.0000 0.0000 69. (0.00602) BD*( 1) N 3- H 4 ( 26.14%) 0.5113* N 3 s( 30.66%)p 2.26( 69.26%)d 0.00( 0.08%) 0.0003 -0.5537 0.0020 -0.0020 0.4253 0.0208 -0.7150 0.0033 0.0000 0.0000 0.0143 0.0000 0.0000 0.0142 0.0192 ( 73.86%) -0.8594* H 4 s(100.00%) -1.0000 0.0027 70. (0.00743) BD*( 1) N 3- H 5 ( 27.50%) 0.5244* N 3 s( 31.74%)p 2.15( 68.17%)d 0.00( 0.09%) 0.0003 -0.5634 -0.0016 -0.0021 0.4392 0.0259 0.6987 -0.0054 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0128 0.0197 ( 72.50%) -0.8515* H 5 s(100.00%) -1.0000 0.0024 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) N 1- C 2 90.0 112.8 90.0 116.1 3.3 90.0 295.9 3.1 2. BD ( 1) N 1- H 7 90.0 7.6 90.0 6.0 1.6 -- -- -- 3. BD ( 1) N 1- H 8 35.7 245.1 35.4 243.0 1.2 -- -- -- 4. BD ( 1) N 1- H 9 144.3 245.1 144.6 243.0 1.2 -- -- -- 5. BD ( 1) C 2- N 3 90.0 181.9 90.0 177.7 4.2 90.0 -0.5 2.4 6. BD ( 1) C 2- O 6 90.0 48.4 90.0 50.5 2.1 -- -- -- 7. BD ( 2) C 2- O 6 90.0 48.4 5.7 43.3 84.3 5.7 231.6 84.3 8. BD ( 1) N 3- H 4 90.0 119.2 90.0 122.0 2.8 -- -- -- 14. LP ( 1) N 3 -- -- 5.7 350.4 -- -- -- -- 15. LP ( 1) O 6 -- -- 90.0 224.6 -- -- -- -- 16. LP ( 2) O 6 -- -- 90.0 316.6 -- -- -- -- 62. BD*( 1) N 1- C 2 90.0 112.8 90.0 116.1 3.3 90.0 295.9 3.1 68. BD*( 2) C 2- O 6 90.0 48.4 5.7 43.3 84.3 5.7 231.6 84.3 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 49. RY*( 1) O 6 0.59 1.94 0.030 1. BD ( 1) N 1- C 2 62. BD*( 1) N 1- C 2 0.78 0.84 0.024 1. BD ( 1) N 1- C 2 69. BD*( 1) N 3- H 4 2.66 1.19 0.050 2. BD ( 1) N 1- H 7 27. RY*( 1) C 2 0.56 1.44 0.026 2. BD ( 1) N 1- H 7 66. BD*( 1) C 2- N 3 1.94 1.20 0.044 2. BD ( 1) N 1- H 7 67. BD*( 1) C 2- O 6 0.51 1.35 0.023 3. BD ( 1) N 1- H 8 31. RY*( 5) C 2 0.55 1.46 0.025 3. BD ( 1) N 1- H 8 67. BD*( 1) C 2- O 6 0.75 1.36 0.029 3. BD ( 1) N 1- H 8 68. BD*( 2) C 2- O 6 1.72 0.73 0.034 4. BD ( 1) N 1- H 9 31. RY*( 5) C 2 0.55 1.46 0.025 4. BD ( 1) N 1- H 9 67. BD*( 1) C 2- O 6 0.75 1.36 0.029 4. BD ( 1) N 1- H 9 68. BD*( 2) C 2- O 6 1.72 0.73 0.034 5. BD ( 1) C 2- N 3 63. BD*( 1) N 1- H 7 0.56 1.29 0.024 5. BD ( 1) C 2- N 3 67. BD*( 1) C 2- O 6 1.83 1.53 0.047 6. BD ( 1) C 2- O 6 27. RY*( 1) C 2 1.29 1.86 0.044 6. BD ( 1) C 2- O 6 66. BD*( 1) C 2- N 3 2.18 1.61 0.054 6. BD ( 1) C 2- O 6 70. BD*( 1) N 3- H 5 1.23 1.59 0.039 7. BD ( 2) C 2- O 6 37. RY*( 1) N 3 1.09 1.14 0.031 7. BD ( 2) C 2- O 6 64. BD*( 1) N 1- H 8 0.71 0.78 0.021 7. BD ( 2) C 2- O 6 65. BD*( 1) N 1- H 9 0.71 0.78 0.021 7. BD ( 2) C 2- O 6 68. BD*( 2) C 2- O 6 1.39 0.40 0.023 8. BD ( 1) N 3- H 4 27. RY*( 1) C 2 1.72 1.40 0.044 8. BD ( 1) N 3- H 4 32. RY*( 6) C 2 0.56 2.91 0.036 8. BD ( 1) N 3- H 4 62. BD*( 1) N 1- C 2 6.98 0.80 0.070 8. BD ( 1) N 3- H 4 66. BD*( 1) C 2- N 3 0.67 1.15 0.025 9. BD ( 1) N 3- H 5 28. RY*( 2) C 2 1.26 2.09 0.046 9. BD ( 1) N 3- H 5 30. RY*( 4) C 2 0.76 2.57 0.040 9. BD ( 1) N 3- H 5 62. BD*( 1) N 1- C 2 0.85 0.82 0.025 9. BD ( 1) N 3- H 5 67. BD*( 1) C 2- O 6 6.40 1.33 0.082 10. CR ( 1) N 1 28. RY*( 2) C 2 0.79 15.72 0.100 11. CR ( 1) C 2 62. BD*( 1) N 1- C 2 1.07 10.37 0.099 11. CR ( 1) C 2 69. BD*( 1) N 3- H 4 0.60 10.72 0.072 11. CR ( 1) C 2 70. BD*( 1) N 3- H 5 0.98 10.70 0.091 12. CR ( 1) N 3 27. RY*( 1) C 2 1.93 14.96 0.152 12. CR ( 1) N 3 28. RY*( 2) C 2 1.16 15.63 0.120 12. CR ( 1) N 3 30. RY*( 4) C 2 0.55 16.11 0.084 12. CR ( 1) N 3 67. BD*( 1) C 2- O 6 1.31 14.87 0.125 13. CR ( 1) O 6 27. RY*( 1) C 2 6.23 19.61 0.314 13. CR ( 1) O 6 66. BD*( 1) C 2- N 3 1.29 19.36 0.143 14. LP ( 1) N 3 29. RY*( 3) C 2 2.48 2.41 0.075 14. LP ( 1) N 3 36. RY*(10) C 2 0.52 1.99 0.031 14. LP ( 1) N 3 37. RY*( 1) N 3 0.70 1.01 0.026 14. LP ( 1) N 3 43. RY*( 7) N 3 0.64 2.10 0.035 14. LP ( 1) N 3 68. BD*( 2) C 2- O 6 77.21 0.27 0.130 15. LP ( 1) O 6 27. RY*( 1) C 2 16.23 1.42 0.136 15. LP ( 1) O 6 28. RY*( 2) C 2 1.26 2.08 0.046 15. LP ( 1) O 6 62. BD*( 1) N 1- C 2 1.15 0.82 0.029 15. LP ( 1) O 6 66. BD*( 1) C 2- N 3 4.64 1.17 0.066 16. LP ( 2) O 6 27. RY*( 1) C 2 0.71 0.99 0.025 16. LP ( 2) O 6 28. RY*( 2) C 2 2.96 1.65 0.066 16. LP ( 2) O 6 30. RY*( 4) C 2 1.87 2.14 0.060 16. LP ( 2) O 6 54. RY*( 6) O 6 0.80 2.37 0.041 16. LP ( 2) O 6 62. BD*( 1) N 1- C 2 60.40 0.39 0.138 16. LP ( 2) O 6 66. BD*( 1) C 2- N 3 20.32 0.74 0.115 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH5N2O) 1. BD ( 1) N 1- C 2 1.99132 -0.92233 69(v),62(g),49(v) 2. BD ( 1) N 1- H 7 1.99450 -0.91915 66(v),27(v),67(v) 3. BD ( 1) N 1- H 8 1.99262 -0.93218 68(v),67(v),31(v) 4. BD ( 1) N 1- H 9 1.99262 -0.93218 68(v),67(v),31(v) 5. BD ( 1) C 2- N 3 1.99363 -1.10416 67(g),63(v) 6. BD ( 1) C 2- O 6 1.99603 -1.33714 66(g),27(g),70(v) 7. BD ( 2) C 2- O 6 1.99348 -0.60415 68(g),37(v),64(v),65(v) 8. BD ( 1) N 3- H 4 1.97921 -0.87545 62(v),27(v),66(g),32(v) 9. BD ( 1) N 3- H 5 1.98748 -0.89942 67(v),28(v),62(v),30(v) 10. CR ( 1) N 1 1.99967 -14.53470 28(v) 11. CR ( 1) C 2 1.99944 -10.45262 62(g),70(v),69(v) 12. CR ( 1) N 3 1.99941 -14.44103 27(v),67(v),28(v),30(v) 13. CR ( 1) O 6 1.99978 -19.08605 27(v),66(v) 14. LP ( 1) N 3 1.69664 -0.47934 68(v),29(v),37(g),43(g) 36(v) 15. LP ( 1) O 6 1.97341 -0.89327 27(v),66(v),28(v),62(v) 16. LP ( 2) O 6 1.75101 -0.46665 62(v),66(v),28(v),30(v) 54(g),27(v) 17. RY*( 1) N 1 0.00227 0.75438 18. RY*( 2) N 1 0.00080 0.86734 19. RY*( 3) N 1 0.00025 1.66573 20. RY*( 4) N 1 0.00006 1.17995 21. RY*( 5) N 1 0.00004 1.29817 22. RY*( 6) N 1 0.00002 2.17185 23. RY*( 7) N 1 0.00000 0.91376 24. RY*( 8) N 1 0.00000 2.54059 25. RY*( 9) N 1 0.00001 1.83198 26. RY*(10) N 1 0.00000 1.83184 27. RY*( 1) C 2 0.01968 0.52246 28. RY*( 2) C 2 0.01046 1.18686 29. RY*( 3) C 2 0.00516 1.92773 30. RY*( 4) C 2 0.00213 1.66939 31. RY*( 5) C 2 0.00134 0.52854 32. RY*( 6) C 2 0.00087 2.03747 33. RY*( 7) C 2 0.00018 1.72979 34. RY*( 8) C 2 0.00015 2.24573 35. RY*( 9) C 2 0.00001 2.14612 36. RY*(10) C 2 0.00000 1.51326 37. RY*( 1) N 3 0.00163 0.53483 38. RY*( 2) N 3 0.00112 1.19255 39. RY*( 3) N 3 0.00080 1.41257 40. RY*( 4) N 3 0.00016 0.68428 41. RY*( 5) N 3 0.00004 1.76460 42. RY*( 6) N 3 0.00002 1.96534 43. RY*( 7) N 3 0.00001 1.61596 44. RY*( 8) N 3 0.00002 2.00858 45. RY*( 9) N 3 0.00000 3.40228 46. RY*(10) N 3 0.00000 1.40854 47. RY*( 1) H 4 0.00068 0.39505 48. RY*( 1) H 5 0.00061 0.35906 49. RY*( 1) O 6 0.00121 1.02220 50. RY*( 2) O 6 0.00106 0.82786 51. RY*( 3) O 6 0.00032 1.61650 52. RY*( 4) O 6 0.00009 1.53190 53. RY*( 5) O 6 0.00003 2.70784 54. RY*( 6) O 6 0.00002 1.90016 55. RY*( 7) O 6 0.00000 1.69696 56. RY*( 8) O 6 0.00000 1.70155 57. RY*( 9) O 6 0.00000 2.92373 58. RY*(10) O 6 0.00000 1.62838 59. RY*( 1) H 7 0.00127 0.36728 60. RY*( 1) H 8 0.00061 0.34040 61. RY*( 1) H 9 0.00061 0.34040 62. BD*( 1) N 1- C 2 0.20705 -0.07764 17(g),28(g),70(v),69(v) 33(g),49(v) 63. BD*( 1) N 1- H 7 0.00313 0.18351 64. BD*( 1) N 1- H 8 0.00445 0.17534 65. BD*( 1) N 1- H 9 0.00445 0.17534 66. BD*( 1) C 2- N 3 0.05540 0.27656 67. BD*( 1) C 2- O 6 0.01162 0.42586 68. BD*( 2) C 2- O 6 0.30647 -0.20607 29(g),50(g),36(g),37(v) 31(g),56(g) 69. BD*( 1) N 3- H 4 0.00602 0.26815 70. BD*( 1) N 3- H 5 0.00743 0.25024 ------------------------------- Total Lewis 31.34026 ( 97.9383%) Valence non-Lewis 0.60602 ( 1.8938%) Rydberg non-Lewis 0.05373 ( 0.1679%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-42\SP\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\19-Feb -2013\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\CH5ON2(+1) NH protonated\\1,1\N\C,1,1.605192\N,2,1.3321317,1,110 .85139\H,3,1.0154432,2,117.30207,1,180.,0\H,3,1.011482,2,125.0554,1,0. ,0\O,2,1.187762,1,115.66656,3,180.,0\H,1,1.0289153,2,105.15813,3,180., 0\H,1,1.0288276,2,113.1017,3,-62.056403,0\H,1,1.0288276,2,113.1017,3,6 2.056403,0\\Version=EM64L-G09RevC.01\State=1-A'\HF=-225.5885446\RMSD=4 .149e-09\Dipole=1.4167053,0.,-1.8979411\Quadrupole=-0.9169877,-4.01687 56,4.9338633,0.,3.1609917,0.\PG=CS [SG(C1H3N2O1),X(H2)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:51:23 2013.