Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/120189/Gau-22466.inp -scrdir=/tmp/webmo-5066/120189/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22467. 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 18-Feb-2013 ****************************************** ----------------------------------------------------------------- #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; --------------- CH4ON2 urea C2V --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 Variables: B1 1.39127 B2 1.01183 B3 1.01274 B4 1.39127 B5 1.01183 B6 1.01274 B7 1.2201 A1 112.32205 A2 117.11849 A3 113.59426 A4 112.32205 A5 117.11849 A6 123.20287 D1 134.26254 D2 -166.27891 D3 -166.27891 D4 -32.01637 D5 13.72109 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.391273 3 1 0 0.936003 0.000000 1.775576 4 1 0 -0.629133 0.645540 1.852912 5 7 0 -1.238581 0.302417 -0.556867 6 1 0 -1.279805 0.083944 -1.543965 7 1 0 -2.060094 0.011072 -0.041237 8 8 0 0.991768 -0.242154 -0.668133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391273 0.000000 3 H 2.007181 1.011826 0.000000 4 H 2.060537 1.012739 1.694802 0.000000 5 N 1.391273 2.328258 3.203212 2.509222 0.000000 6 H 2.007181 3.203212 3.992018 3.503931 1.011826 7 H 2.060537 2.509222 3.503931 2.457234 1.012739 8 O 1.220100 2.298563 2.456311 3.125858 2.298563 6 7 8 6 H 0.000000 7 H 1.694802 0.000000 8 O 2.456311 3.125858 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144896 2 7 0 0.000000 -1.164129 -0.616972 3 1 0 -0.222016 -1.983623 -0.066581 4 1 0 -0.477890 -1.131866 -1.509284 5 7 0 0.000000 1.164129 -0.616972 6 1 0 0.222016 1.983623 -0.066581 7 1 0 0.477890 1.131866 -1.509284 8 8 0 0.000000 0.000000 1.364996 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0752464 10.3081969 5.3934716 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 0.3047524880D+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 **** 2 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 **** 3 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 **** 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 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 **** There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2679164879 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 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) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (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=3740822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.260450773 A.U. after 13 cycles Convg = 0.3314D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10274 -14.34912 -14.34911 -10.30864 -1.03624 Alpha occ. eigenvalues -- -0.91471 -0.87608 -0.60508 -0.54149 -0.53046 Alpha occ. eigenvalues -- -0.46034 -0.41575 -0.40623 -0.27459 -0.27338 Alpha occ. eigenvalues -- -0.25007 Alpha virt. eigenvalues -- 0.05149 0.06277 0.12164 0.12738 0.14955 Alpha virt. eigenvalues -- 0.25445 0.33414 0.38608 0.56491 0.59859 Alpha virt. eigenvalues -- 0.60885 0.65165 0.68848 0.69607 0.73535 Alpha virt. eigenvalues -- 0.81411 0.81590 0.87793 0.88295 0.89333 Alpha virt. eigenvalues -- 0.91752 1.00137 1.04644 1.05386 1.09152 Alpha virt. eigenvalues -- 1.20950 1.34807 1.40831 1.41536 1.60653 Alpha virt. eigenvalues -- 1.73683 1.77713 1.80763 1.84442 1.85837 Alpha virt. eigenvalues -- 1.97830 2.02323 2.19745 2.20474 2.24151 Alpha virt. eigenvalues -- 2.33908 2.51153 2.53847 2.57335 2.67726 Alpha virt. eigenvalues -- 2.86835 2.98825 3.06840 3.77036 3.82029 Alpha virt. eigenvalues -- 4.04594 4.33137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.10274 -14.34912 -14.34911 -10.30864 -1.03624 1 1 C 1S -0.00001 0.00000 0.00004 0.99285 -0.13881 2 2S 0.00044 0.00000 0.00030 0.04782 0.27849 3 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00035 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00000 -0.00022 0.00005 0.11717 6 3S -0.00264 0.00000 -0.00068 -0.00700 0.06099 7 3PX 0.00000 -0.00020 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 9 3PZ -0.00456 0.00000 0.00004 0.00459 -0.03157 10 4XX -0.00006 0.00000 -0.00003 -0.00965 -0.02371 11 4YY -0.00001 0.00000 0.00011 -0.00899 -0.01280 12 4ZZ -0.00090 0.00000 0.00010 -0.00838 0.01692 13 4XY 0.00000 0.00000 -0.00002 0.00001 0.00044 14 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 16 2 N 1S 0.00002 0.70190 0.70189 -0.00017 -0.05936 17 2S 0.00011 0.02463 0.02464 -0.00018 0.12257 18 2PX 0.00001 -0.00050 -0.00050 -0.00002 -0.01277 19 2PY 0.00005 0.00008 0.00004 -0.00029 0.03510 20 2PZ -0.00004 0.00009 0.00009 -0.00013 0.03207 21 3S -0.00097 0.00283 0.00306 0.00269 0.10488 22 3PX -0.00001 0.00019 0.00012 0.00006 -0.00681 23 3PY -0.00085 0.00001 -0.00009 0.00120 0.00829 24 3PZ 0.00047 -0.00005 -0.00001 -0.00041 0.01742 25 4XX 0.00003 -0.00590 -0.00593 -0.00003 -0.00448 26 4YY 0.00004 -0.00584 -0.00598 -0.00047 0.00535 27 4ZZ -0.00002 -0.00589 -0.00590 -0.00035 0.00500 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00041 29 4XZ -0.00004 0.00002 0.00001 0.00005 0.00091 30 4YZ -0.00003 -0.00003 -0.00003 -0.00026 0.00454 31 3 H 1S -0.00007 0.00021 0.00020 0.00011 0.02978 32 2S -0.00024 -0.00033 -0.00039 0.00041 -0.00205 33 4 H 1S 0.00013 0.00019 0.00021 -0.00016 0.02737 34 2S 0.00001 -0.00028 -0.00039 0.00012 -0.00144 35 5 N 1S 0.00002 -0.70190 0.70189 -0.00017 -0.05936 36 2S 0.00011 -0.02463 0.02464 -0.00018 0.12257 37 2PX -0.00001 -0.00050 0.00050 0.00002 0.01277 38 2PY -0.00005 0.00008 -0.00004 0.00029 -0.03510 39 2PZ -0.00004 -0.00009 0.00009 -0.00013 0.03207 40 3S -0.00097 -0.00283 0.00306 0.00269 0.10488 41 3PX 0.00001 0.00019 -0.00012 -0.00006 0.00681 42 3PY 0.00085 0.00001 0.00009 -0.00120 -0.00829 43 3PZ 0.00047 0.00005 -0.00001 -0.00041 0.01742 44 4XX 0.00003 0.00590 -0.00593 -0.00003 -0.00448 45 4YY 0.00004 0.00584 -0.00598 -0.00047 0.00535 46 4ZZ -0.00002 0.00589 -0.00590 -0.00035 0.00500 47 4XY 0.00001 -0.00001 0.00001 -0.00002 0.00041 48 4XZ 0.00004 0.00002 -0.00001 -0.00005 -0.00091 49 4YZ 0.00003 -0.00003 0.00003 0.00026 -0.00454 50 6 H 1S -0.00007 -0.00021 0.00020 0.00011 0.02978 51 2S -0.00024 0.00033 -0.00039 0.00041 -0.00205 52 7 H 1S 0.00013 -0.00019 0.00021 -0.00016 0.02737 53 2S 0.00001 0.00028 -0.00039 0.00012 -0.00144 54 8 O 1S 0.99270 0.00000 -0.00001 -0.00007 -0.16401 55 2S 0.02550 0.00000 -0.00001 0.00063 0.35112 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 58 2PZ -0.00118 0.00000 0.00003 -0.00006 -0.14634 59 3S 0.01519 0.00000 0.00018 -0.00439 0.34310 60 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 61 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 62 3PZ -0.00194 0.00000 0.00001 0.00214 -0.05610 63 4XX -0.00827 0.00000 -0.00002 0.00052 -0.00813 64 4YY -0.00826 0.00000 -0.00005 0.00039 -0.00990 65 4ZZ -0.00769 0.00000 -0.00009 0.00002 0.01025 66 4XY 0.00000 0.00000 0.00001 0.00000 -0.00026 67 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.00009 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91471 -0.87608 -0.60508 -0.54149 -0.53046 1 1 C 1S -0.03179 0.00000 -0.12011 0.00000 -0.03637 2 2S 0.06811 0.00000 0.27422 0.00000 0.08959 3 2PX 0.00000 -0.01022 0.00000 0.05708 0.00000 4 2PY 0.00000 -0.18283 0.00000 -0.29365 0.00000 5 2PZ -0.23394 0.00000 -0.18661 0.00000 0.04128 6 3S 0.00175 0.00000 0.16425 0.00000 0.07141 7 3PX 0.00000 0.00325 0.00000 0.01010 0.00000 8 3PY 0.00000 0.01498 0.00000 -0.06840 0.00000 9 3PZ 0.01209 0.00000 -0.05334 0.00000 0.02925 10 4XX -0.00243 0.00000 -0.01267 0.00000 -0.00323 11 4YY 0.02206 0.00000 -0.00501 0.00000 0.02044 12 4ZZ -0.01532 0.00000 -0.01015 0.00000 -0.02462 13 4XY 0.00154 0.00000 -0.00384 0.00000 -0.00213 14 4XZ 0.00000 0.00155 0.00000 -0.00401 0.00000 15 4YZ 0.00000 0.02133 0.00000 0.00161 0.00000 16 2 N 1S -0.12039 -0.14514 0.03891 0.00761 -0.00441 17 2S 0.24931 0.30358 -0.08518 -0.01318 0.01085 18 2PX -0.03637 -0.04962 0.06792 0.10377 0.04759 19 2PY 0.03559 -0.00764 0.27874 0.07584 -0.13055 20 2PZ -0.00047 0.02161 0.08464 0.30078 0.29847 21 3S 0.26540 0.32851 -0.11238 -0.03455 0.02431 22 3PX -0.01862 -0.02688 0.03267 0.05782 0.01773 23 3PY 0.02112 -0.00279 0.12615 0.03308 -0.07338 24 3PZ -0.00673 0.01192 0.03854 0.14230 0.14752 25 4XX -0.00768 -0.00827 -0.00231 -0.00561 -0.00382 26 4YY 0.00511 0.00074 0.00612 0.00451 0.00757 27 4ZZ 0.00122 0.00658 -0.00678 -0.00259 -0.00398 28 4XY 0.00141 0.00324 -0.00919 0.00096 0.00623 29 4XZ 0.00496 0.00460 -0.00441 -0.01366 -0.01460 30 4YZ -0.00379 -0.00451 0.01389 0.00370 -0.00312 31 3 H 1S 0.06587 0.10127 -0.13409 0.03706 0.14713 32 2S -0.00002 0.00542 -0.05378 0.02065 0.06246 33 4 H 1S 0.08008 0.09437 -0.08686 -0.18129 -0.16826 34 2S 0.00242 0.00269 -0.03830 -0.09093 -0.09799 35 5 N 1S -0.12039 0.14514 0.03891 -0.00761 -0.00441 36 2S 0.24931 -0.30358 -0.08518 0.01318 0.01085 37 2PX 0.03637 -0.04962 -0.06792 0.10377 -0.04759 38 2PY -0.03559 -0.00764 -0.27874 0.07584 0.13055 39 2PZ -0.00047 -0.02161 0.08464 -0.30078 0.29847 40 3S 0.26540 -0.32851 -0.11238 0.03455 0.02431 41 3PX 0.01862 -0.02688 -0.03267 0.05782 -0.01773 42 3PY -0.02112 -0.00279 -0.12615 0.03308 0.07338 43 3PZ -0.00673 -0.01192 0.03854 -0.14230 0.14752 44 4XX -0.00768 0.00827 -0.00231 0.00561 -0.00382 45 4YY 0.00511 -0.00074 0.00612 -0.00451 0.00757 46 4ZZ 0.00122 -0.00658 -0.00678 0.00259 -0.00398 47 4XY 0.00141 -0.00324 -0.00919 -0.00096 0.00623 48 4XZ -0.00496 0.00460 0.00441 -0.01366 0.01460 49 4YZ 0.00379 -0.00451 -0.01389 0.00370 0.00312 50 6 H 1S 0.06587 -0.10127 -0.13409 -0.03706 0.14713 51 2S -0.00002 -0.00542 -0.05378 -0.02065 0.06246 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0.00006 -0.00001 -0.00038 0.00000 0.00000 61 3PY 0.00729 0.00005 0.00136 0.00000 0.00000 62 3PZ -0.00280 0.00009 0.00162 0.00000 0.00000 63 4XX 0.00002 0.00000 0.00000 -0.00043 -0.00436 64 4YY 0.00005 0.00000 -0.00001 -0.00040 -0.00545 65 4ZZ -0.00012 0.00000 0.00003 -0.00034 -0.00611 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 68 4YZ 0.00004 0.00000 0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.62299 57 2PY 0.00000 0.78907 58 2PZ 0.00000 0.00000 0.57962 59 3S 0.00000 0.00000 0.00000 0.74490 60 3PX 0.21229 0.00000 0.00000 0.00000 0.29005 61 3PY 0.00000 0.26562 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.15498 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00532 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.00709 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.01830 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.35656 62 3PZ 0.00000 0.16744 63 4XX 0.00000 0.00000 0.00032 64 4YY 0.00000 0.00000 0.00012 0.00042 65 4ZZ 0.00000 0.00000 -0.00004 -0.00003 0.00340 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 4XY 0.00001 67 4XZ 0.00000 0.00221 68 4YZ 0.00000 0.00000 0.00171 Gross orbital populations: 1 1 1 C 1S 1.99172 2 2S 0.73024 3 2PX 0.52554 4 2PY 0.68857 5 2PZ 0.74355 6 3S 0.19042 7 3PX 0.28213 8 3PY 0.10588 9 3PZ 0.00295 10 4XX -0.03226 11 4YY 0.00140 12 4ZZ 0.01564 13 4XY 0.01445 14 4XZ 0.02642 15 4YZ 0.05587 16 2 N 1S 1.99163 17 2S 0.77340 18 2PX 0.96868 19 2PY 0.78731 20 2PZ 0.80279 21 3S 0.84761 22 3PX 0.73581 23 3PY 0.39563 24 3PZ 0.41804 25 4XX -0.02003 26 4YY 0.00985 27 4ZZ 0.01315 28 4XY 0.00381 29 4XZ 0.00737 30 4YZ 0.00827 31 3 H 1S 0.50089 32 2S 0.15919 33 4 H 1S 0.50555 34 2S 0.16968 35 5 N 1S 1.99163 36 2S 0.77340 37 2PX 0.96868 38 2PY 0.78731 39 2PZ 0.80279 40 3S 0.84761 41 3PX 0.73581 42 3PY 0.39563 43 3PZ 0.41804 44 4XX -0.02003 45 4YY 0.00985 46 4ZZ 0.01315 47 4XY 0.00381 48 4XZ 0.00737 49 4YZ 0.00827 50 6 H 1S 0.50089 51 2S 0.15919 52 7 H 1S 0.50555 53 2S 0.16968 54 8 O 1S 1.99248 55 2S 0.89937 56 2PX 0.89055 57 2PY 1.09794 58 2PZ 0.89613 59 3S 1.03480 60 3PX 0.59141 61 3PY 0.67064 62 3PZ 0.43395 63 4XX -0.01092 64 4YY -0.01340 65 4ZZ 0.00061 66 4XY 0.00011 67 4XZ 0.01006 68 4YZ 0.00651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156018 0.295985 -0.012906 -0.013051 0.295985 -0.012906 2 N 0.295985 7.076813 0.300192 0.290644 -0.136060 0.006810 3 H -0.012906 0.300192 0.382737 -0.022565 0.006810 -0.000251 4 H -0.013051 0.290644 -0.022565 0.414189 0.004773 -0.000264 5 N 0.295985 -0.136060 0.006810 0.004773 7.076813 0.300192 6 H -0.012906 0.006810 -0.000251 -0.000264 0.300192 0.382737 7 H -0.013051 0.004773 -0.000264 -0.001685 0.290644 -0.022565 8 O 0.646445 -0.095843 0.006326 0.003186 -0.095843 0.006326 7 8 1 C -0.013051 0.646445 2 N 0.004773 -0.095843 3 H -0.000264 0.006326 4 H -0.001685 0.003186 5 N 0.290644 -0.095843 6 H -0.022565 0.006326 7 H 0.414189 0.003186 8 O 0.003186 8.026451 Mulliken atomic charges: 1 1 C 0.657480 2 N -0.743315 3 H 0.339920 4 H 0.324772 5 N -0.743315 6 H 0.339920 7 H 0.324772 8 O -0.500235 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.657480 2 N -0.078623 5 N -0.078623 8 O -0.500235 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 245.5001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4921 Tot= 3.4921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2593 YY= -17.6369 ZZ= -24.6839 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0659 YY= 4.5565 ZZ= -2.4905 XY= 3.6088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3418 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7996 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7558 XYZ= -3.5343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.9209 YYYY= -108.5775 ZZZZ= -117.6559 XXXY= -1.6951 XXXZ= 0.0000 YYYX= 7.0440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4092 XXZZ= -23.5588 YYZZ= -41.6812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8839 N-N= 1.232679164879D+02 E-N=-7.738332355795D+02 KE= 2.232251120522D+02 Symmetry A KE= 1.575402971978D+02 Symmetry B KE= 6.568481485441D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.102744 29.027188 2 O -14.349115 21.956507 3 O -14.349109 21.956047 4 O -10.308636 15.886173 5 O -1.036243 2.399201 6 O -0.914715 2.165665 7 O -0.876084 1.946858 8 O -0.605081 1.733570 9 O -0.541485 1.453583 10 O -0.530458 1.466991 11 O -0.460339 1.607954 12 O -0.415746 1.457564 13 O -0.406233 2.408947 14 O -0.274588 1.726368 15 O -0.273376 2.137271 16 O -0.250073 2.282670 17 V 0.051487 2.011409 18 V 0.062770 1.127667 19 V 0.121638 1.383501 20 V 0.127385 1.078458 21 V 0.149548 1.128068 22 V 0.254448 2.411803 23 V 0.334144 1.660930 24 V 0.386084 2.615318 25 V 0.564907 2.095891 26 V 0.598591 1.797253 27 V 0.608853 1.878714 28 V 0.651649 2.707756 29 V 0.688483 3.177284 30 V 0.696071 2.539008 31 V 0.735351 2.655957 32 V 0.814112 2.381604 33 V 0.815904 2.108795 34 V 0.877934 3.157191 35 V 0.882954 2.969723 36 V 0.893332 3.284404 37 V 0.917523 2.976222 38 V 1.001368 2.559507 39 V 1.046444 3.394394 40 V 1.053860 2.710625 41 V 1.091516 2.601977 42 V 1.209495 2.250209 43 V 1.348070 2.596311 44 V 1.408312 2.579107 45 V 1.415358 2.614091 46 V 1.606535 2.984101 47 V 1.736830 2.947151 48 V 1.777129 3.158316 49 V 1.807625 2.908742 50 V 1.844423 3.045475 51 V 1.858373 3.412970 52 V 1.978304 3.141201 53 V 2.023225 3.318098 54 V 2.197447 3.514727 55 V 2.204745 3.712852 56 V 2.241506 3.654785 57 V 2.339083 3.739919 58 V 2.511533 3.921381 59 V 2.538471 4.231287 60 V 2.573352 4.420771 61 V 2.677255 3.945486 62 V 2.868353 4.747277 63 V 2.988250 5.112635 64 V 3.068403 4.828940 65 V 3.770363 10.001036 66 V 3.820291 9.964092 67 V 4.045937 10.449504 68 V 4.331374 10.615240 Total kinetic energy from orbitals= 2.232251120522D+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: CH4ON2 urea C2V Storage needed: 23476 in NPA, 18779 in NBO ( 33554432 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99952 -10.18947 2 C 1 s Val( 2s) 0.73100 -0.11943 3 C 1 s Ryd( 3s) 0.00227 2.04298 4 C 1 s Ryd( 4s) 0.00024 2.39590 5 C 1 px Val( 2p) 0.81554 -0.10773 6 C 1 px Ryd( 3p) 0.00232 0.58346 7 C 1 py Val( 2p) 0.83262 -0.01760 8 C 1 py Ryd( 3p) 0.00907 0.66675 9 C 1 pz Val( 2p) 0.76821 0.02481 10 C 1 pz Ryd( 3p) 0.01862 0.68854 11 C 1 dxy Ryd( 3d) 0.00168 1.95414 12 C 1 dxz Ryd( 3d) 0.00315 2.14318 13 C 1 dyz Ryd( 3d) 0.00450 2.59245 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.29419 15 C 1 dz2 Ryd( 3d) 0.00150 2.50832 16 N 2 s Cor( 1s) 1.99951 -14.20000 17 N 2 s Val( 2s) 1.38917 -0.57247 18 N 2 s Ryd( 3s) 0.00078 1.42731 19 N 2 s Ryd( 4s) 0.00004 3.74382 20 N 2 px Val( 2p) 1.74247 -0.24728 21 N 2 px Ryd( 3p) 0.00257 0.76856 22 N 2 py Val( 2p) 1.35158 -0.22130 23 N 2 py Ryd( 3p) 0.00177 0.86726 24 N 2 pz Val( 2p) 1.40277 -0.21819 25 N 2 pz Ryd( 3p) 0.00154 0.98732 26 N 2 dxy Ryd( 3d) 0.00100 1.84134 27 N 2 dxz Ryd( 3d) 0.00186 2.04290 28 N 2 dyz Ryd( 3d) 0.00131 2.30986 29 N 2 dx2y2 Ryd( 3d) 0.00141 2.12657 30 N 2 dz2 Ryd( 3d) 0.00052 1.99245 31 H 3 s Val( 1s) 0.58261 0.13920 32 H 3 s Ryd( 2s) 0.00196 0.59820 33 H 4 s Val( 1s) 0.59896 0.11820 34 H 4 s Ryd( 2s) 0.00148 0.58375 35 N 5 s Cor( 1s) 1.99951 -14.20000 36 N 5 s Val( 2s) 1.38917 -0.57247 37 N 5 s Ryd( 3s) 0.00078 1.42731 38 N 5 s Ryd( 4s) 0.00004 3.74382 39 N 5 px Val( 2p) 1.74247 -0.24728 40 N 5 px Ryd( 3p) 0.00257 0.76856 41 N 5 py Val( 2p) 1.35158 -0.22130 42 N 5 py Ryd( 3p) 0.00177 0.86726 43 N 5 pz Val( 2p) 1.40277 -0.21819 44 N 5 pz Ryd( 3p) 0.00154 0.98732 45 N 5 dxy Ryd( 3d) 0.00100 1.84134 46 N 5 dxz Ryd( 3d) 0.00186 2.04290 47 N 5 dyz Ryd( 3d) 0.00131 2.30986 48 N 5 dx2y2 Ryd( 3d) 0.00141 2.12657 49 N 5 dz2 Ryd( 3d) 0.00052 1.99245 50 H 6 s Val( 1s) 0.58261 0.13920 51 H 6 s Ryd( 2s) 0.00196 0.59820 52 H 7 s Val( 1s) 0.59896 0.11820 53 H 7 s Ryd( 2s) 0.00148 0.58375 54 O 8 s Cor( 1s) 1.99980 -18.83967 55 O 8 s Val( 2s) 1.70190 -0.85657 56 O 8 s Ryd( 3s) 0.00045 1.93338 57 O 8 s Ryd( 4s) 0.00005 3.60617 58 O 8 px Val( 2p) 1.51410 -0.21490 59 O 8 px Ryd( 3p) 0.00074 1.05098 60 O 8 py Val( 2p) 1.84140 -0.22430 61 O 8 py Ryd( 3p) 0.00130 1.18306 62 O 8 pz Val( 2p) 1.56910 -0.27229 63 O 8 pz Ryd( 3p) 0.00033 1.34129 64 O 8 dxy Ryd( 3d) 0.00004 1.84751 65 O 8 dxz Ryd( 3d) 0.00409 2.03899 66 O 8 dyz Ryd( 3d) 0.00387 2.17181 67 O 8 dx2y2 Ryd( 3d) 0.00001 1.87277 68 O 8 dz2 Ryd( 3d) 0.00534 2.64868 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.80911 1.99952 3.14737 0.04400 5.19089 N 2 -0.89830 1.99951 5.88598 0.01281 7.89830 H 3 0.41543 0.00000 0.58261 0.00196 0.58457 H 4 0.39956 0.00000 0.59896 0.00148 0.60044 N 5 -0.89830 1.99951 5.88598 0.01281 7.89830 H 6 0.41543 0.00000 0.58261 0.00196 0.58457 H 7 0.39956 0.00000 0.59896 0.00148 0.60044 O 8 -0.64250 1.99980 6.62650 0.01621 8.64250 ==================================================================== * Total * 0.00000 7.99833 23.90896 0.09271 32.00000 Natural Population -------------------------------------------------------- Core 7.99833 ( 99.9792% of 8) Valence 23.90896 ( 99.6207% of 24) Natural Minimal Basis 31.90729 ( 99.7103% of 32) Natural Rydberg Basis 0.09271 ( 0.2897% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.73)2p( 2.42)3p( 0.03)3d( 0.01) N 2 [core]2s( 1.39)2p( 4.50)3p( 0.01)3d( 0.01) H 3 1s( 0.58) H 4 1s( 0.60) N 5 [core]2s( 1.39)2p( 4.50)3p( 0.01)3d( 0.01) H 6 1s( 0.58) H 7 1s( 0.60) O 8 [core]2s( 1.70)2p( 4.92)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.03028 0.96972 4 9 0 3 5 2 0.13 2(2) 1.90 30.96508 1.03492 4 9 0 3 3 3 0.13 3(3) 1.90 30.98296 1.01704 4 9 0 3 2 2 0.66 4(4) 1.90 31.03028 0.96972 4 9 0 3 5 2 0.13 5(1) 1.80 31.40707 0.59293 4 8 0 4 0 1 0.13 6(2) 1.80 31.40707 0.59293 4 8 0 4 0 1 0.13 7(1) 1.70 31.40707 0.59293 4 8 0 4 0 1 0.13 8(2) 1.70 31.40707 0.59293 4 8 0 4 0 1 0.13 9(1) 1.60 31.40707 0.59293 4 8 0 4 0 1 0.13 10(2) 1.60 31.40707 0.59293 4 8 0 4 0 1 0.13 11(1) 1.50 30.92885 1.07115 4 7 0 5 0 1 0.66 12(2) 1.50 30.92885 1.07115 4 7 0 5 0 1 0.66 13(1) 1.80 31.40707 0.59293 4 8 0 4 0 1 0.13 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 7.99833 ( 99.979% of 8) Valence Lewis 23.40874 ( 97.536% of 24) ================== ============================ Total Lewis 31.40707 ( 98.147% of 32) ----------------------------------------------------- Valence non-Lewis 0.53611 ( 1.675% of 32) Rydberg non-Lewis 0.05681 ( 0.178% of 32) ================== ============================ Total non-Lewis 0.59293 ( 1.853% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.99386) BD ( 1) C 1- N 2 ( 38.44%) 0.6200* C 1 s( 32.61%)p 2.06( 67.27%)d 0.00( 0.12%) -0.0001 0.5710 -0.0078 0.0003 -0.0328 0.0056 -0.7052 -0.0259 -0.4167 -0.0003 0.0009 0.0007 0.0310 -0.0162 -0.0009 ( 61.56%) 0.7846* N 2 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0001 0.5932 -0.0036 -0.0034 0.0058 0.0031 0.6838 0.0097 0.4233 0.0067 -0.0075 -0.0025 0.0215 -0.0223 0.0011 2. (1.99386) BD ( 1) C 1- N 5 ( 38.44%) 0.6200* C 1 s( 32.61%)p 2.06( 67.27%)d 0.00( 0.12%) -0.0001 0.5710 -0.0078 0.0003 0.0328 -0.0056 0.7052 0.0259 -0.4167 -0.0003 0.0009 -0.0007 -0.0310 -0.0162 -0.0009 ( 61.56%) 0.7846* N 5 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0001 0.5932 -0.0036 -0.0034 -0.0058 -0.0031 -0.6838 -0.0097 0.4233 0.0067 -0.0075 0.0025 -0.0215 -0.0223 0.0011 3. (1.99536) BD ( 1) C 1- O 8 ( 35.05%) 0.5920* C 1 s( 34.66%)p 1.88( 65.20%)d 0.00( 0.14%) -0.0002 0.5886 0.0124 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8060 0.0487 -0.0010 0.0000 0.0000 0.0059 0.0365 ( 64.95%) 0.8059* O 8 s( 40.54%)p 1.46( 59.12%)d 0.01( 0.33%) 0.0000 0.6366 0.0143 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7688 0.0122 -0.0004 0.0000 0.0000 0.0018 0.0578 4. (1.99306) BD ( 2) C 1- O 8 ( 28.88%) 0.5374* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0495 -0.0468 -0.0029 0.0000 0.0000 0.0000 0.0537 -0.0064 0.0000 0.0000 ( 71.12%) 0.8433* O 8 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9938 -0.0082 -0.0978 -0.0011 0.0000 0.0000 0.0000 -0.0522 0.0053 0.0000 0.0000 5. (1.98709) BD ( 1) N 2- H 3 ( 70.92%) 0.8421* N 2 s( 27.00%)p 2.70( 72.89%)d 0.00( 0.11%) -0.0002 0.5196 0.0034 0.0020 -0.1739 0.0027 -0.7155 -0.0229 0.4314 -0.0044 0.0184 -0.0118 -0.0208 -0.0127 0.0056 ( 29.08%) 0.5393* H 3 s(100.00%) 1.0000 -0.0036 6. (1.98514) BD ( 1) N 2- H 4 ( 70.18%) 0.8377* N 2 s( 26.96%)p 2.70( 72.92%)d 0.00( 0.11%) -0.0003 0.5192 0.0063 0.0020 -0.4004 -0.0022 0.0203 -0.0153 -0.7535 -0.0216 -0.0044 0.0303 -0.0051 0.0051 0.0121 ( 29.82%) 0.5461* H 4 s(100.00%) 1.0000 -0.0037 7. (1.98709) BD ( 1) N 5- H 6 ( 70.92%) 0.8421* N 5 s( 27.00%)p 2.70( 72.89%)d 0.00( 0.11%) -0.0002 0.5196 0.0034 0.0020 0.1739 -0.0027 0.7155 0.0229 0.4314 -0.0044 0.0184 0.0118 0.0208 -0.0127 0.0056 ( 29.08%) 0.5393* H 6 s(100.00%) 1.0000 -0.0036 8. (1.98514) BD ( 1) N 5- H 7 ( 70.18%) 0.8377* N 5 s( 26.96%)p 2.70( 72.92%)d 0.00( 0.11%) -0.0003 0.5192 0.0063 0.0020 0.4004 0.0022 -0.0203 0.0153 -0.7535 -0.0216 -0.0044 -0.0303 0.0051 0.0051 0.0121 ( 29.82%) 0.5461* H 7 s(100.00%) 1.0000 -0.0037 9. (1.99952) CR ( 1) C 1 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99951) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.83203) LP ( 1) N 2 s( 10.73%)p 8.31( 89.20%)d 0.01( 0.07%) 0.0004 0.3276 -0.0021 -0.0013 0.8988 -0.0305 -0.1341 0.0006 -0.2552 0.0099 0.0134 0.0129 -0.0024 -0.0157 0.0084 14. (1.83203) LP ( 1) N 5 s( 10.73%)p 8.31( 89.20%)d 0.01( 0.07%) 0.0004 0.3276 -0.0021 -0.0013 -0.8988 0.0305 0.1341 -0.0006 -0.2552 0.0099 0.0134 -0.0129 0.0024 -0.0157 0.0084 15. (1.97535) LP ( 1) O 8 s( 59.44%)p 0.68( 40.52%)d 0.00( 0.05%) -0.0005 0.7709 -0.0078 0.0006 0.0000 0.0000 0.0000 0.0000 0.6365 0.0008 -0.0001 0.0000 0.0000 0.0003 -0.0216 16. (1.84873) LP ( 2) O 8 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0979 0.0017 0.9941 0.0079 0.0000 0.0000 0.0000 -0.0045 -0.0453 0.0000 0.0000 17. (0.01859) RY*( 1) C 1 s( 8.58%)p10.61( 90.97%)d 0.05( 0.45%) 0.0000 -0.0255 0.2916 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0412 0.9529 -0.0437 0.0000 0.0000 0.0046 -0.0508 18. (0.01251) RY*( 2) C 1 s( 0.00%)p 1.00( 74.15%)d 0.35( 25.85%) 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1176 -0.0540 0.8513 0.0000 0.0000 0.0000 -0.0965 -0.4992 0.0000 0.0000 19. (0.00448) RY*( 3) C 1 s( 0.00%)p 1.00( 4.20%)d22.80( 95.80%) 0.0000 0.0000 0.0000 0.0000 -0.0623 -0.1835 -0.0062 -0.0664 0.0000 0.0000 0.0000 0.9458 -0.2517 0.0000 0.0000 20. (0.00208) RY*( 4) C 1 s( 0.00%)p 1.00( 36.10%)d 1.77( 63.90%) 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.4295 0.0169 0.4191 0.0000 0.0000 0.0000 0.1535 0.7845 0.0000 0.0000 21. (0.00199) RY*( 5) C 1 s( 13.37%)p 0.05( 0.66%)d 6.43( 85.97%) 0.0000 0.0062 0.3623 -0.0496 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0810 0.8997 0.0000 0.0000 -0.0495 -0.2185 22. (0.00096) RY*( 6) C 1 s( 12.47%)p 0.05( 0.59%)d 6.97( 86.95%) 0.0000 -0.0058 0.3531 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0360 -0.0676 0.0689 0.0000 0.0000 0.5097 0.7778 23. (0.00034) RY*( 7) C 1 s( 86.16%)p 0.04( 3.37%)d 0.12( 10.47%) 0.0000 0.0090 0.5576 0.7420 0.0000 0.0000 0.0000 0.0000 0.0064 -0.1834 -0.2494 0.0000 0.0000 -0.1014 -0.1794 24. (0.00016) RY*( 8) C 1 s( 0.00%)p 1.00( 86.04%)d 0.16( 13.96%) 0.0000 0.0000 0.0000 0.0000 0.0321 0.8749 0.0062 0.3064 0.0000 0.0000 0.0000 0.2638 0.2645 0.0000 0.0000 25. (0.00009) RY*( 9) C 1 s( 79.17%)p 0.06( 4.36%)d 0.21( 16.47%) 26. (0.00001) RY*(10) C 1 s( 0.36%)p 0.36( 0.13%)d99.99( 99.50%) 27. (0.00150) RY*( 1) N 2 s( 27.18%)p 2.49( 67.70%)d 0.19( 5.12%) 0.0000 0.0029 0.5204 -0.0309 0.0181 0.4903 -0.0027 0.4633 0.0054 -0.4708 0.1515 0.1373 -0.0779 0.0137 0.0563 28. (0.00087) RY*( 2) N 2 s( 20.79%)p 3.29( 68.39%)d 0.52( 10.82%) 0.0000 0.0025 0.4481 -0.0844 -0.0220 -0.6665 -0.0074 0.4486 0.0038 0.1945 -0.1411 -0.1395 -0.0055 0.0805 0.2497 29. (0.00060) RY*( 3) N 2 s( 12.37%)p 4.71( 58.29%)d 2.37( 29.34%) 0.0000 -0.0002 0.3498 -0.0366 0.0023 0.3593 -0.0011 -0.2462 -0.0006 0.6270 0.1362 0.1695 0.2359 0.2131 0.3809 30. (0.00014) RY*( 4) N 2 s( 16.53%)p 3.83( 63.31%)d 1.22( 20.17%) 0.0000 -0.0190 0.3945 0.0964 0.0122 -0.2294 0.0228 -0.6553 0.0251 -0.3869 -0.2075 0.2357 -0.2443 -0.0183 0.2075 31. (0.00004) RY*( 5) N 2 s( 2.98%)p 2.91( 8.67%)d29.61( 88.34%) 32. (0.00002) RY*( 6) N 2 s( 2.30%)p 4.60( 10.57%)d37.94( 87.14%) 33. (0.00002) RY*( 7) N 2 s( 10.21%)p 0.28( 2.88%)d 8.51( 86.90%) 34. (0.00000) RY*( 8) N 2 s( 86.31%)p 0.04( 3.26%)d 0.12( 10.43%) 35. (0.00000) RY*( 9) N 2 s( 3.73%)p 3.06( 11.40%)d22.78( 84.87%) 36. (0.00001) RY*(10) N 2 s( 17.71%)p 0.33( 5.83%)d 4.32( 76.47%) 37. (0.00197) RY*( 1) H 3 s(100.00%) 0.0036 1.0000 38. (0.00149) RY*( 1) H 4 s(100.00%) 0.0037 1.0000 39. (0.00150) RY*( 1) N 5 s( 27.18%)p 2.49( 67.70%)d 0.19( 5.12%) 0.0000 0.0029 0.5204 -0.0309 -0.0181 -0.4903 0.0027 -0.4633 0.0054 -0.4708 0.1515 -0.1373 0.0779 0.0137 0.0563 40. (0.00087) RY*( 2) N 5 s( 20.79%)p 3.29( 68.39%)d 0.52( 10.82%) 0.0000 0.0025 0.4481 -0.0844 0.0220 0.6665 0.0074 -0.4486 0.0038 0.1945 -0.1411 0.1395 0.0055 0.0805 0.2497 41. (0.00060) RY*( 3) N 5 s( 12.37%)p 4.71( 58.29%)d 2.37( 29.34%) 0.0000 -0.0002 0.3498 -0.0366 -0.0023 -0.3593 0.0011 0.2462 -0.0006 0.6270 0.1362 -0.1695 -0.2359 0.2131 0.3809 42. (0.00014) RY*( 4) N 5 s( 16.53%)p 3.83( 63.31%)d 1.22( 20.17%) 0.0000 -0.0190 0.3945 0.0964 -0.0122 0.2294 -0.0228 0.6553 0.0251 -0.3869 -0.2075 -0.2357 0.2443 -0.0183 0.2075 43. (0.00004) RY*( 5) N 5 s( 2.98%)p 2.91( 8.67%)d29.61( 88.34%) 44. (0.00002) RY*( 6) N 5 s( 2.30%)p 4.60( 10.57%)d37.94( 87.14%) 45. (0.00002) RY*( 7) N 5 s( 10.21%)p 0.28( 2.88%)d 8.51( 86.90%) 46. (0.00000) RY*( 8) N 5 s( 86.31%)p 0.04( 3.26%)d 0.12( 10.43%) 47. (0.00000) RY*( 9) N 5 s( 3.73%)p 3.06( 11.40%)d22.78( 84.87%) 48. (0.00001) RY*(10) N 5 s( 17.71%)p 0.33( 5.83%)d 4.32( 76.47%) 49. (0.00197) RY*( 1) H 6 s(100.00%) 0.0036 1.0000 50. (0.00149) RY*( 1) H 7 s(100.00%) 0.0037 1.0000 51. (0.00135) RY*( 1) O 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0039 0.4666 -0.0087 0.8844 0.0000 0.0000 0.0000 -0.0033 -0.0102 0.0000 0.0000 52. (0.00061) RY*( 2) O 8 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) 0.0000 0.0000 0.0000 0.0000 0.0127 0.8774 0.0044 -0.4618 0.0000 0.0000 0.0000 0.1118 0.0647 0.0000 0.0000 53. (0.00020) RY*( 3) O 8 s( 17.95%)p 3.75( 67.29%)d 0.82( 14.76%) 0.0000 -0.0156 0.4207 0.0479 0.0000 0.0000 0.0000 0.0000 0.0357 0.8195 0.0773 0.0000 0.0000 -0.0510 0.3729 54. (0.00009) RY*( 4) O 8 s( 72.80%)p 0.23( 16.77%)d 0.14( 10.43%) 55. (0.00004) RY*( 5) O 8 s( 10.58%)p 0.11( 1.17%)d 8.35( 88.26%) 56. (0.00001) RY*( 6) O 8 s( 70.26%)p 0.04( 2.90%)d 0.38( 26.84%) 57. (0.00002) RY*( 7) O 8 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 58. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 1.28%)d77.42( 98.72%) 59. (0.00000) RY*( 9) O 8 s( 0.07%)p 2.79( 0.20%)d99.99( 99.72%) 60. (0.00001) RY*(10) O 8 s( 28.37%)p 0.42( 12.03%)d 2.10( 59.60%) 61. (0.07500) BD*( 1) C 1- N 2 ( 61.56%) 0.7846* C 1 s( 32.61%)p 2.06( 67.27%)d 0.00( 0.12%) -0.0001 0.5710 -0.0078 0.0003 -0.0328 0.0056 -0.7052 -0.0259 -0.4167 -0.0003 0.0009 0.0007 0.0310 -0.0162 -0.0009 ( 38.44%) -0.6200* N 2 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0001 0.5932 -0.0036 -0.0034 0.0058 0.0031 0.6838 0.0097 0.4233 0.0067 -0.0075 -0.0025 0.0215 -0.0223 0.0011 62. (0.07500) BD*( 1) C 1- N 5 ( 61.56%) 0.7846* C 1 s( 32.61%)p 2.06( 67.27%)d 0.00( 0.12%) -0.0001 0.5710 -0.0078 0.0003 0.0328 -0.0056 0.7052 0.0259 -0.4167 -0.0003 0.0009 -0.0007 -0.0310 -0.0162 -0.0009 ( 38.44%) -0.6200* N 5 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0001 0.5932 -0.0036 -0.0034 -0.0058 -0.0031 -0.6838 -0.0097 0.4233 0.0067 -0.0075 0.0025 -0.0215 -0.0223 0.0011 63. (0.01592) BD*( 1) C 1- O 8 ( 64.95%) 0.8059* C 1 s( 34.66%)p 1.88( 65.20%)d 0.00( 0.14%) -0.0002 0.5886 0.0124 -0.0020 0.0000 0.0000 0.0000 0.0000 0.8060 0.0487 -0.0010 0.0000 0.0000 0.0059 0.0365 ( 35.05%) -0.5920* O 8 s( 40.54%)p 1.46( 59.12%)d 0.01( 0.33%) 0.0000 0.6366 0.0143 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7688 0.0122 -0.0004 0.0000 0.0000 0.0018 0.0578 64. (0.33703) BD*( 2) C 1- O 8 ( 71.12%) 0.8433* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0495 -0.0468 -0.0029 0.0000 0.0000 0.0000 0.0537 -0.0064 0.0000 0.0000 ( 28.88%) -0.5374* O 8 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9938 -0.0082 -0.0978 -0.0011 0.0000 0.0000 0.0000 -0.0522 0.0053 0.0000 0.0000 65. (0.00662) BD*( 1) N 2- H 3 ( 29.08%) 0.5393* N 2 s( 27.00%)p 2.70( 72.89%)d 0.00( 0.11%) 0.0002 -0.5196 -0.0034 -0.0020 0.1739 -0.0027 0.7155 0.0229 -0.4314 0.0044 -0.0184 0.0118 0.0208 0.0127 -0.0056 ( 70.92%) -0.8421* H 3 s(100.00%) -1.0000 0.0036 66. (0.00995) BD*( 1) N 2- H 4 ( 29.82%) 0.5461* N 2 s( 26.96%)p 2.70( 72.92%)d 0.00( 0.11%) 0.0003 -0.5192 -0.0063 -0.0020 0.4004 0.0022 -0.0203 0.0153 0.7535 0.0216 0.0044 -0.0303 0.0051 -0.0051 -0.0121 ( 70.18%) -0.8377* H 4 s(100.00%) -1.0000 0.0037 67. (0.00662) BD*( 1) N 5- H 6 ( 29.08%) 0.5393* N 5 s( 27.00%)p 2.70( 72.89%)d 0.00( 0.11%) 0.0002 -0.5196 -0.0034 -0.0020 -0.1739 0.0027 -0.7155 -0.0229 -0.4314 0.0044 -0.0184 -0.0118 -0.0208 0.0127 -0.0056 ( 70.92%) -0.8421* H 6 s(100.00%) -1.0000 0.0036 68. (0.00995) BD*( 1) N 5- H 7 ( 29.82%) 0.5461* N 5 s( 26.96%)p 2.70( 72.92%)d 0.00( 0.11%) 0.0003 -0.5192 -0.0063 -0.0020 -0.4004 -0.0022 0.0203 -0.0153 0.7535 0.0216 0.0044 0.0303 -0.0051 -0.0051 -0.0121 ( 70.18%) -0.8377* H 7 s(100.00%) -1.0000 0.0037 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) C 1- N 2 123.2 270.0 119.7 267.9 3.9 58.2 89.3 1.5 2. BD ( 1) C 1- N 5 123.2 90.0 119.7 87.9 3.9 58.2 269.3 1.5 4. BD ( 2) C 1- O 8 0.0 0.0 -89.6 -3.0 89.6 90.4 174.3 89.6 5. BD ( 1) N 2- H 3 57.0 254.8 60.6 256.9 3.9 -- -- -- 6. BD ( 1) N 2- H 4 151.8 176.1 152.5 179.2 1.6 -- -- -- 7. BD ( 1) N 5- H 6 57.0 74.8 60.6 76.9 3.9 -- -- -- 8. BD ( 1) N 5- H 7 151.8 356.1 152.5 359.2 1.6 -- -- -- 13. LP ( 1) N 2 -- -- 105.6 351.3 -- -- -- -- 14. LP ( 1) N 5 -- -- 74.4 351.2 -- -- -- -- 15. LP ( 1) O 8 -- -- 174.3 0.0 -- -- -- -- 16. LP ( 2) O 8 -- -- 90.3 0.0 -- -- -- -- 64. BD*( 2) C 1- O 8 0.0 0.0 -89.6 -3.0 89.6 90.4 174.3 89.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1- N 2 63. BD*( 1) C 1- O 8 0.53 1.42 0.025 1. BD ( 1) C 1- N 2 67. BD*( 1) N 5- H 6 2.06 1.27 0.046 2. BD ( 1) C 1- N 5 63. BD*( 1) C 1- O 8 0.53 1.42 0.025 2. BD ( 1) C 1- N 5 65. BD*( 1) N 2- H 3 2.06 1.27 0.046 3. BD ( 1) C 1- O 8 17. RY*( 1) C 1 1.47 1.77 0.046 3. BD ( 1) C 1- O 8 61. BD*( 1) C 1- N 2 0.73 1.47 0.030 3. BD ( 1) C 1- O 8 62. BD*( 1) C 1- N 5 0.73 1.47 0.030 3. BD ( 1) C 1- O 8 66. BD*( 1) N 2- H 4 1.15 1.50 0.037 3. BD ( 1) C 1- O 8 68. BD*( 1) N 5- H 7 1.15 1.50 0.037 4. BD ( 2) C 1- O 8 64. BD*( 2) C 1- O 8 2.01 0.38 0.027 4. BD ( 2) C 1- O 8 66. BD*( 1) N 2- H 4 0.72 0.80 0.021 4. BD ( 2) C 1- O 8 68. BD*( 1) N 5- H 7 0.72 0.80 0.021 5. BD ( 1) N 2- H 3 17. RY*( 1) C 1 1.08 1.37 0.034 5. BD ( 1) N 2- H 3 62. BD*( 1) C 1- N 5 4.71 1.07 0.064 6. BD ( 1) N 2- H 4 18. RY*( 2) C 1 1.07 1.80 0.039 6. BD ( 1) N 2- H 4 63. BD*( 1) C 1- O 8 4.23 1.27 0.066 6. BD ( 1) N 2- H 4 64. BD*( 2) C 1- O 8 1.07 0.68 0.026 7. BD ( 1) N 5- H 6 17. RY*( 1) C 1 1.08 1.37 0.034 7. BD ( 1) N 5- H 6 61. BD*( 1) C 1- N 2 4.71 1.07 0.064 8. BD ( 1) N 5- H 7 18. RY*( 2) C 1 1.07 1.80 0.039 8. BD ( 1) N 5- H 7 63. BD*( 1) C 1- O 8 4.23 1.27 0.066 8. BD ( 1) N 5- H 7 64. BD*( 2) C 1- O 8 1.07 0.68 0.026 9. CR ( 1) C 1 66. BD*( 1) N 2- H 4 0.64 10.64 0.074 9. CR ( 1) C 1 68. BD*( 1) N 5- H 7 0.64 10.64 0.074 10. CR ( 1) N 2 17. RY*( 1) C 1 0.59 14.93 0.084 10. CR ( 1) N 2 18. RY*( 2) C 1 2.04 15.34 0.158 10. CR ( 1) N 2 63. BD*( 1) C 1- O 8 0.64 14.82 0.087 11. CR ( 1) N 5 17. RY*( 1) C 1 0.59 14.93 0.084 11. CR ( 1) N 5 18. RY*( 2) C 1 2.04 15.34 0.158 11. CR ( 1) N 5 63. BD*( 1) C 1- O 8 0.64 14.82 0.087 12. CR ( 1) O 8 17. RY*( 1) C 1 6.34 19.57 0.316 12. CR ( 1) O 8 61. BD*( 1) C 1- N 2 0.71 19.27 0.106 12. CR ( 1) O 8 62. BD*( 1) C 1- N 5 0.71 19.27 0.106 13. LP ( 1) N 2 19. RY*( 3) C 1 0.70 2.40 0.038 13. LP ( 1) N 2 21. RY*( 5) C 1 1.14 2.25 0.047 13. LP ( 1) N 2 63. BD*( 1) C 1- O 8 0.91 0.91 0.027 13. LP ( 1) N 2 64. BD*( 2) C 1- O 8 39.56 0.32 0.106 14. LP ( 1) N 5 19. RY*( 3) C 1 0.70 2.40 0.038 14. LP ( 1) N 5 21. RY*( 5) C 1 1.14 2.25 0.047 14. LP ( 1) N 5 63. BD*( 1) C 1- O 8 0.91 0.91 0.027 14. LP ( 1) N 5 64. BD*( 2) C 1- O 8 39.56 0.32 0.106 15. LP ( 1) O 8 17. RY*( 1) C 1 17.37 1.39 0.139 15. LP ( 1) O 8 23. RY*( 7) C 1 0.55 4.13 0.043 15. LP ( 1) O 8 61. BD*( 1) C 1- N 2 2.26 1.09 0.045 15. LP ( 1) O 8 62. BD*( 1) C 1- N 5 2.26 1.09 0.045 16. LP ( 2) O 8 18. RY*( 2) C 1 3.25 1.37 0.062 16. LP ( 2) O 8 20. RY*( 4) C 1 1.69 2.10 0.055 16. LP ( 2) O 8 57. RY*( 7) O 8 0.74 2.37 0.039 16. LP ( 2) O 8 61. BD*( 1) C 1- N 2 25.52 0.66 0.118 16. LP ( 2) O 8 62. BD*( 1) C 1- N 5 25.52 0.66 0.118 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH4N2O) 1. BD ( 1) C 1- N 2 1.99386 -0.80214 67(v),63(g) 2. BD ( 1) C 1- N 5 1.99386 -0.80214 65(v),63(g) 3. BD ( 1) C 1- O 8 1.99536 -1.04247 17(g),66(v),68(v),61(g) 62(g) 4. BD ( 2) C 1- O 8 1.99306 -0.34837 64(g),66(v),68(v) 5. BD ( 1) N 2- H 3 1.98709 -0.64361 62(v),17(v) 6. BD ( 1) N 2- H 4 1.98514 -0.65396 63(v),64(v),18(v) 7. BD ( 1) N 5- H 6 1.98709 -0.64361 61(v),17(v) 8. BD ( 1) N 5- H 7 1.98514 -0.65396 63(v),64(v),18(v) 9. CR ( 1) C 1 1.99952 -10.18983 66(v),68(v) 10. CR ( 1) N 2 1.99951 -14.20019 18(v),63(v),17(v) 11. CR ( 1) N 5 1.99951 -14.20019 18(v),63(v),17(v) 12. CR ( 1) O 8 1.99979 -18.84109 17(v),61(v),62(v) 13. LP ( 1) N 2 1.83203 -0.29524 64(v),21(v),63(v),19(v) 14. LP ( 1) N 5 1.83203 -0.29524 64(v),21(v),63(v),19(v) 15. LP ( 1) O 8 1.97535 -0.65980 17(v),61(v),62(v),23(v) 16. LP ( 2) O 8 1.84873 -0.22644 61(v),62(v),18(v),20(v) 57(g) 17. RY*( 1) C 1 0.01859 0.72749 18. RY*( 2) C 1 0.01251 1.14384 19. RY*( 3) C 1 0.00448 2.10210 20. RY*( 4) C 1 0.00208 1.87339 21. RY*( 5) C 1 0.00199 1.95291 22. RY*( 6) C 1 0.00096 2.41629 23. RY*( 7) C 1 0.00034 3.47341 24. RY*( 8) C 1 0.00016 0.85021 25. RY*( 9) C 1 0.00009 0.96472 26. RY*(10) C 1 0.00001 2.32411 27. RY*( 1) N 2 0.00150 1.04559 28. RY*( 2) N 2 0.00087 1.10212 29. RY*( 3) N 2 0.00060 1.46138 30. RY*( 4) N 2 0.00014 0.99981 31. RY*( 5) N 2 0.00004 1.83648 32. RY*( 6) N 2 0.00002 2.19541 33. RY*( 7) N 2 0.00002 2.09734 34. RY*( 8) N 2 0.00000 3.56223 35. RY*( 9) N 2 0.00000 1.85526 36. RY*(10) N 2 0.00001 1.94289 37. RY*( 1) H 3 0.00197 0.59579 38. RY*( 1) H 4 0.00149 0.58136 39. RY*( 1) N 5 0.00150 1.04559 40. RY*( 2) N 5 0.00087 1.10212 41. RY*( 3) N 5 0.00060 1.46138 42. RY*( 4) N 5 0.00014 0.99981 43. RY*( 5) N 5 0.00004 1.83648 44. RY*( 6) N 5 0.00002 2.19541 45. RY*( 7) N 5 0.00002 2.09734 46. RY*( 8) N 5 0.00000 3.56223 47. RY*( 9) N 5 0.00000 1.85526 48. RY*(10) N 5 0.00001 1.94289 49. RY*( 1) H 6 0.00197 0.59579 50. RY*( 1) H 7 0.00149 0.58136 51. RY*( 1) O 8 0.00135 1.16116 52. RY*( 2) O 8 0.00061 1.08769 53. RY*( 3) O 8 0.00020 1.61270 54. RY*( 4) O 8 0.00009 2.17060 55. RY*( 5) O 8 0.00004 1.95358 56. RY*( 6) O 8 0.00001 2.29871 57. RY*( 7) O 8 0.00002 2.14323 58. RY*( 8) O 8 0.00000 2.05529 59. RY*( 9) O 8 0.00000 1.87207 60. RY*(10) O 8 0.00001 3.33699 61. BD*( 1) C 1- N 2 0.07500 0.42964 62. BD*( 1) C 1- N 5 0.07500 0.42964 63. BD*( 1) C 1- O 8 0.01592 0.61826 64. BD*( 2) C 1- O 8 0.33703 0.02811 19(g),24(g),52(g),58(g) 66(v),68(v) 65. BD*( 1) N 2- H 3 0.00662 0.46768 66. BD*( 1) N 2- H 4 0.00995 0.45394 67. BD*( 1) N 5- H 6 0.00662 0.46768 68. BD*( 1) N 5- H 7 0.00995 0.45394 ------------------------------- Total Lewis 31.40707 ( 98.1471%) Valence non-Lewis 0.53611 ( 1.6754%) Rydberg non-Lewis 0.05681 ( 0.1775%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-42\SP\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\18-Feb-201 3\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\CH4ON2 urea C2V\\0,1\C\N,1,1.3912725\H,2,1.011826,1,112.32205\H,2,1. 0127391,1,117.11849,3,134.26254,0\N,1,1.3912725,2,113.59426,3,-166.278 91,0\H,5,1.011826,1,112.32205,2,-166.27891,0\H,5,1.0127391,1,117.11849 ,2,-32.016374,0\O,1,1.2201,2,123.20287,3,13.721089,0\\Version=EM64L-G0 9RevC.01\State=1-A\HF=-225.2604508\RMSD=3.314e-09\Dipole=-1.1167952,0. 2726809,0.7523612\Quadrupole=0.3259338,-2.1424559,1.8165222,1.0146358, 2.8646436,1.611509\PG=C02 [C2(C1O1),X(H4N2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 17:59:36 2013.