Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54331/Gau-24528.inp" -scrdir="/scratch/webmo-13362/54331/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------- CH5ON2(+1) N-protonated urea Cs ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 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 1.60509 B2 1.33213 B3 1.01153 B4 1.0155 B5 1.18776 B6 1.02899 B7 1.02888 B8 1.02888 A1 110.87833 A2 125.05242 A3 117.3365 A4 115.64091 A5 105.13544 A6 113.12944 A7 113.12944 D1 0. D2 180. D3 180. D4 180. D5 -62.09581 D6 62.09581 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 1.605090 3 7 0 1.244663 0.000000 2.079841 4 1 0 2.082576 0.000000 1.513187 5 1 0 1.358884 0.000000 3.088900 6 8 0 -1.070796 0.000000 2.119070 7 1 0 -0.993292 0.000000 -0.268670 8 1 0 0.442808 0.836171 -0.404156 9 1 0 0.442808 -0.836171 -0.404156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605090 0.000000 3 N 2.423824 1.332131 0.000000 4 H 2.574268 2.084602 1.011531 0.000000 5 H 3.374592 2.012028 1.015503 1.733956 0.000000 6 O 2.374249 1.187762 2.315791 3.211051 2.616088 7 H 1.028987 2.120756 3.244063 3.554712 4.099513 8 H 1.028884 2.220885 2.740874 2.657860 3.706726 9 H 1.028884 2.220885 2.740874 2.657860 3.706726 6 7 8 9 6 O 0.000000 7 H 2.388997 0.000000 8 H 3.058896 1.667310 0.000000 9 H 3.058896 1.667310 1.672342 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 0.620585 -1.207513 0.000000 2 6 0 0.000000 0.272753 0.000000 3 7 0 -1.331424 0.229353 0.000000 4 1 0 -1.885086 -0.617202 0.000000 5 1 0 -1.826901 1.115777 0.000000 6 8 0 0.788800 1.160770 0.000000 7 1 0 1.640509 -1.071246 0.000000 8 1 0 0.368475 -1.751444 0.836171 9 1 0 0.368475 -1.751444 -0.836171 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4662204 8.8799035 4.9362706 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 cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5355921964 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.588544793 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -- -19.36246 -14.67484 -14.59110 -10.56483 -1.29624 Alpha occ. eigenvalues -- -1.20040 -1.14360 -0.85411 -0.80063 -0.79943 Alpha occ. eigenvalues -- -0.78600 -0.70942 -0.65018 -0.63808 -0.51333 Alpha occ. eigenvalues -- -0.49972 Alpha virt. eigenvalues -- -0.19440 -0.18135 -0.13146 -0.10339 -0.10023 Alpha virt. eigenvalues -- -0.09994 -0.03012 0.07199 0.16599 0.30155 Alpha virt. eigenvalues -- 0.32340 0.39691 0.43027 0.47238 0.47671 Alpha virt. eigenvalues -- 0.48402 0.53772 0.56436 0.60002 0.60880 Alpha virt. eigenvalues -- 0.64195 0.66445 0.66578 0.73600 0.82115 Alpha virt. eigenvalues -- 0.85587 1.01144 1.07625 1.13245 1.16951 Alpha virt. eigenvalues -- 1.17883 1.40773 1.43293 1.47068 1.54178 Alpha virt. eigenvalues -- 1.55321 1.66319 1.71214 1.76647 1.91825 Alpha virt. eigenvalues -- 1.98315 1.99842 2.08975 2.14476 2.20757 Alpha virt. eigenvalues -- 2.39220 2.47005 2.61847 2.73714 2.84623 Alpha virt. eigenvalues -- 3.49933 3.59817 3.84488 4.14464 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.36246 -14.67484 -14.59110 -10.56483 -1.29624 1 1 N 1S 0.00001 0.99260 0.00002 -0.00009 -0.06277 2 2S 0.00010 0.03489 0.00001 -0.00008 0.13096 3 2PX -0.00004 0.00009 0.00001 0.00006 -0.00309 4 2PY -0.00001 -0.00031 -0.00001 -0.00015 0.02420 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00055 0.00440 0.00013 0.00242 0.12083 7 3PX 0.00078 0.00003 0.00006 -0.00105 0.00567 8 3PY -0.00011 -0.00003 0.00003 0.00104 0.01087 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 -0.00003 -0.00851 -0.00002 -0.00054 0.00749 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 0.09493 19 2PY -0.00019 -0.00014 -0.00001 -0.00026 0.10508 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00318 0.00000 -0.00062 -0.00678 0.05682 22 3PX -0.00328 -0.00010 0.00003 0.00250 -0.01968 23 3PY -0.00373 -0.00014 -0.00002 0.00467 -0.03955 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00064 0.00010 -0.00005 -0.00850 0.00077 26 4YY -0.00064 0.00032 0.00003 -0.00910 0.00365 27 4ZZ -0.00007 -0.00003 -0.00002 -0.00964 -0.02374 28 4XY -0.00068 -0.00013 -0.00001 0.00064 0.01936 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 -0.04788 32 2S 0.00015 0.00007 0.03491 -0.00034 0.10085 33 2PX 0.00010 -0.00001 0.00023 -0.00036 0.04310 34 2PY -0.00010 -0.00001 -0.00006 0.00014 0.00580 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00163 -0.00022 0.00448 0.00335 0.07488 37 3PX -0.00041 -0.00014 -0.00015 0.00047 0.01553 38 3PY 0.00116 0.00020 0.00004 -0.00177 0.01679 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00019 -0.00004 -0.00839 -0.00070 0.00922 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 0.00253 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 0.00026 0.00005 0.00032 -0.00036 0.02011 47 2S 0.00018 0.00003 -0.00061 -0.00046 0.00234 48 5 H 1S -0.00017 -0.00001 0.00033 0.00026 0.01920 49 2S -0.00021 -0.00007 -0.00063 0.00040 -0.00421 50 6 O 1S 0.99268 0.00000 -0.00001 -0.00012 -0.16956 51 2S 0.02542 0.00004 -0.00001 0.00070 0.36451 52 2PX -0.00092 0.00001 0.00001 -0.00012 -0.10286 53 2PY -0.00108 0.00000 0.00000 -0.00004 -0.12137 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.01620 0.00000 0.00023 -0.00513 0.34685 56 3PX -0.00146 0.00001 0.00003 0.00162 -0.03846 57 3PY -0.00168 0.00012 -0.00009 0.00156 -0.04493 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00805 -0.00001 -0.00011 0.00042 -0.00149 60 4YY -0.00791 -0.00006 0.00004 0.00019 0.00210 61 4ZZ -0.00839 0.00003 -0.00002 0.00053 -0.00888 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 0.03355 66 2S -0.00026 -0.00049 -0.00004 0.00030 -0.00457 67 8 H 1S 0.00005 0.00029 0.00000 -0.00018 0.03045 68 2S -0.00002 -0.00051 0.00000 0.00042 -0.00376 69 9 H 1S 0.00005 0.00029 0.00000 -0.00018 0.03045 70 2S -0.00002 -0.00051 0.00000 0.00042 -0.00376 6 7 8 9 10 O O O O O Eigenvalues -- -1.20040 -1.14360 -0.85411 -0.80063 -0.79943 1 1 N 1S -0.18390 0.06201 0.01456 0.00000 -0.00031 2 2S 0.39099 -0.13509 -0.03420 0.00000 0.00024 3 2PX 0.00675 -0.03531 -0.14620 0.00000 0.31582 4 2PY -0.03415 0.02739 0.21975 0.00000 0.35032 5 2PZ 0.00000 0.00000 0.00000 0.50518 0.00000 6 3S 0.41909 -0.14481 -0.04428 0.00000 0.01327 7 3PX -0.00637 -0.02459 -0.07727 0.00000 0.18613 8 3PY -0.01265 0.00899 0.11995 0.00000 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49 50 46 4 H 1S 0.19631 47 2S 0.04741 0.03491 48 5 H 1S -0.00087 -0.00544 0.19094 49 2S -0.00353 -0.00434 0.03742 0.02304 50 6 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07907 51 2S 0.00000 0.00001 0.00000 0.00016 -0.04320 52 2PX 0.00000 0.00027 0.00000 0.00002 0.00000 53 2PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00006 -0.00018 0.00064 -0.03990 56 3PX 0.00010 0.00198 -0.00051 0.00009 0.00000 57 3PY -0.00001 -0.00027 0.00000 -0.00006 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00003 0.00000 0.00000 -0.00039 60 4YY 0.00000 -0.00001 0.00000 -0.00002 -0.00038 61 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00045 62 4XY 0.00000 0.00001 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 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00011 0.00000 -0.00006 -0.00003 67 8 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 68 2S 0.00002 -0.00008 0.00000 -0.00008 0.00000 69 9 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 70 2S 0.00002 -0.00008 0.00000 -0.00008 0.00000 51 52 53 54 55 51 2S 0.51317 52 2PX 0.00000 0.70040 53 2PY 0.00000 0.00000 0.67548 54 2PZ 0.00000 0.00000 0.00000 0.61437 55 3S 0.45018 0.00000 0.00000 0.00000 0.74866 56 3PX 0.00000 0.19969 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.18339 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.19358 0.00000 59 4XX -0.00527 0.00000 0.00000 0.00000 -0.01002 60 4YY -0.00549 0.00000 0.00000 0.00000 -0.01378 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 0.00046 0.00074 0.00035 0.00000 0.00306 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 0.23108 57 3PY 0.00000 0.20338 58 3PZ 0.00000 0.00000 0.24523 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 0.00274 0.00239 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 0.18611 66 2S 0.00000 0.00005 0.00000 0.00000 0.03274 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00074 68 2S 0.00000 0.00000 0.00000 -0.00001 -0.00388 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00074 70 2S 0.00000 0.00000 0.00000 -0.00001 -0.00388 66 67 68 69 70 66 2S 0.02439 67 8 H 1S -0.00278 0.19032 68 2S -0.00110 0.03891 0.02681 69 9 H 1S -0.00278 -0.00079 -0.00394 0.19032 70 2S -0.00110 -0.00394 -0.00342 0.03891 0.02681 Gross orbital populations: 1 1 1 N 1S 1.99159 2 2S 0.78828 3 2PX 0.86015 4 2PY 0.85582 5 2PZ 0.85013 6 3S 0.86272 7 3PX 0.52895 8 3PY 0.51417 9 3PZ 0.50818 10 4XX 0.01350 11 4YY 0.00411 12 4ZZ 0.01319 13 4XY 0.00276 14 4XZ 0.00168 15 4YZ 0.01070 16 2 C 1S 1.99178 17 2S 0.72927 18 2PX 0.73718 19 2PY 0.62883 20 2PZ 0.57788 21 3S 0.19523 22 3PX 0.02920 23 3PY 0.05658 24 3PZ 0.27080 25 4XX 0.02657 26 4YY 0.01811 27 4ZZ -0.03213 28 4XY 0.02973 29 4XZ 0.02711 30 4YZ 0.01064 31 3 N 1S 1.99147 32 2S 0.76299 33 2PX 0.78983 34 2PY 0.83318 35 2PZ 0.97567 36 3S 0.83290 37 3PX 0.32238 38 3PY 0.46013 39 3PZ 0.71294 40 4XX 0.01087 41 4YY 0.02411 42 4ZZ -0.02589 43 4XY 0.00960 44 4XZ 0.00371 45 4YZ 0.00007 46 4 H 1S 0.48935 47 2S 0.11737 48 5 H 1S 0.47856 49 2S 0.09617 50 6 O 1S 1.99250 51 2S 0.91740 52 2PX 1.00945 53 2PY 0.98425 54 2PZ 0.87195 55 3S 1.03099 56 3PX 0.51863 57 3PY 0.47699 58 3PZ 0.53438 59 4XX -0.00631 60 4YY -0.00412 61 4ZZ -0.00979 62 4XY 0.00937 63 4XZ 0.00504 64 4YZ 0.00740 65 7 H 1S 0.46863 66 2S 0.08099 67 8 H 1S 0.47524 68 2S 0.08681 69 9 H 1S 0.47524 70 2S 0.08681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042884 0.104658 -0.122996 0.001660 0.003758 -0.082538 2 C 0.104658 4.233045 0.342722 -0.013251 -0.013583 0.656351 3 N -0.122996 0.342722 6.928957 0.304583 0.310024 -0.069332 4 H 0.001660 -0.013251 0.304583 0.326045 -0.014182 0.002036 5 H 0.003758 -0.013583 0.310024 -0.014182 0.288831 0.000111 6 O -0.082538 0.656351 -0.069332 0.002036 0.000111 7.820447 7 H 0.284320 -0.006212 0.003576 -0.000108 -0.000070 0.009124 8 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 9 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 7 8 9 1 N 0.284320 0.287093 0.287093 2 C -0.006212 -0.003476 -0.003476 3 N 0.003576 0.003215 0.003215 4 H -0.000108 -0.000035 -0.000035 5 H -0.000070 -0.000083 -0.000083 6 O 0.009124 0.000980 0.000980 7 H 0.275979 -0.008493 -0.008493 8 H -0.008493 0.294951 -0.012098 9 H -0.008493 -0.012098 0.294951 Mulliken charges: 1 1 N -0.805931 2 C 0.703222 3 N -0.703964 4 H 0.393286 5 H 0.425277 6 O -0.338160 7 H 0.450377 8 H 0.437946 9 H 0.437946 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520338 2 C 0.703222 3 N 0.114600 6 O -0.338160 Electronic spatial extent (au): = 256.0065 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4560 Y= -5.8405 Z= 0.0000 Tot= 6.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4674 YY= -13.0153 ZZ= -20.8470 XY= -5.7922 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9758 YY= 2.4279 ZZ= -5.4037 XY= -5.7922 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7999 YYY= -15.9960 ZZZ= 0.0000 XYY= -2.0694 XXY= -3.8717 XXZ= 0.0000 XZZ= 2.5525 YZZ= -4.8257 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7996 YYYY= -106.0069 ZZZZ= -19.9636 XXXY= -4.9220 XXXZ= 0.0000 YYYX= -4.1348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4389 XXZZ= -27.5261 YYZZ= -17.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4387 N-N= 1.295355921964D+02 E-N=-7.784621113616D+02 KE= 2.234626137454D+02 Symmetry A' KE= 2.134309855975D+02 Symmetry A" KE= 1.003162814792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.362464 29.026218 2 O -14.674844 21.955016 3 O -14.591097 21.954599 4 O -10.564832 15.885694 5 O -1.296241 2.486918 6 O -1.200400 2.063527 7 O -1.143602 2.046205 8 O -0.854106 1.749743 9 O -0.800626 1.382256 10 O -0.799431 1.464137 11 O -0.786003 1.468526 12 O -0.709418 1.722920 13 O -0.650178 2.481521 14 O -0.638077 1.636500 15 O -0.513325 2.410469 16 O -0.499720 1.997058 17 V -0.194397 2.070555 18 V -0.181348 1.276704 19 V -0.131456 1.962572 20 V -0.103394 1.295285 21 V -0.100228 1.275816 22 V -0.099941 1.258388 23 V -0.030124 1.611637 24 V 0.071991 1.850186 25 V 0.165991 2.206016 26 V 0.301551 1.933080 27 V 0.323398 1.833556 28 V 0.396906 2.227917 29 V 0.430265 2.205381 30 V 0.472377 2.283553 31 V 0.476709 2.229303 32 V 0.484025 3.073287 33 V 0.537721 2.303356 34 V 0.564357 2.221981 35 V 0.600022 2.890768 36 V 0.608799 3.065847 37 V 0.641948 2.797944 38 V 0.664446 3.206830 39 V 0.665778 2.489253 40 V 0.735997 2.890183 41 V 0.821155 3.381372 42 V 0.855872 2.989249 43 V 1.011437 2.409807 44 V 1.076248 2.789636 45 V 1.132454 2.574340 46 V 1.169513 2.627590 47 V 1.178826 2.787225 48 V 1.407732 2.823970 49 V 1.432931 2.879507 50 V 1.470678 3.147172 51 V 1.541778 2.863532 52 V 1.553213 3.175320 53 V 1.663192 3.099974 54 V 1.712139 3.198244 55 V 1.766471 3.322347 56 V 1.918251 3.803273 57 V 1.983151 3.579749 58 V 1.998422 3.780051 59 V 2.089746 3.855341 60 V 2.144763 3.733581 61 V 2.207567 4.040545 62 V 2.392197 4.430363 63 V 2.470050 3.975800 64 V 2.618466 4.714139 65 V 2.737136 4.940844 66 V 2.846226 5.188752 67 V 3.499331 9.896841 68 V 3.598173 10.063443 69 V 3.844883 10.306051 70 V 4.144637 11.039762 Total kinetic energy from orbitals= 2.234626137454D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/54331/Gau-24529.EIn" output file "/scratch/webmo-13362/54331/Gau-24529.EOu" message file "/scratch/webmo-13362/54331/Gau-24529.EMs" fchk file "/scratch/webmo-13362/54331/Gau-24529.EFC" mat. el file "/scratch/webmo-13362/54331/Gau-24529.EUF" Writing Wrt12E file "/scratch/webmo-13362/54331/Gau-24529.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH5ON2(+1) N-protonated urea Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.67476 2 N 1 s Val( 2s) 1.45371 -0.83255 3 N 1 s Ryd( 3s) 0.00104 1.22908 4 N 1 s Ryd( 4s) 0.00001 3.46301 5 N 1 px Val( 2p) 1.49599 -0.54969 6 N 1 px Ryd( 3p) 0.00155 0.57735 7 N 1 py Val( 2p) 1.44721 -0.53673 8 N 1 py Ryd( 3p) 0.00163 0.53993 9 N 1 pz Val( 2p) 1.48383 -0.54602 10 N 1 pz Ryd( 3p) 0.00017 0.56503 11 N 1 dxy Ryd( 3d) 0.00052 1.68881 12 N 1 dxz Ryd( 3d) 0.00033 1.47418 13 N 1 dyz Ryd( 3d) 0.00174 1.84124 14 N 1 dx2y2 Ryd( 3d) 0.00129 1.85495 15 N 1 dz2 Ryd( 3d) 0.00097 1.83886 16 C 2 s Cor( 1s) 2.00000 -10.56481 17 C 2 s Val( 2s) 0.73326 -0.32610 18 C 2 s Ryd( 3s) 0.00290 1.57058 19 C 2 s Ryd( 4s) 0.00023 2.47664 20 C 2 px Val( 2p) 0.81519 -0.18346 21 C 2 px Ryd( 3p) 0.01308 0.42687 22 C 2 py Val( 2p) 0.72920 -0.23087 23 C 2 py Ryd( 3p) 0.01219 0.50034 24 C 2 pz Val( 2p) 0.85275 -0.35985 25 C 2 pz Ryd( 3p) 0.00194 0.35019 26 C 2 dxy Ryd( 3d) 0.00183 2.23971 27 C 2 dxz Ryd( 3d) 0.00317 1.86517 28 C 2 dyz Ryd( 3d) 0.00112 1.76342 29 C 2 dx2y2 Ryd( 3d) 0.00431 2.30835 30 C 2 dz2 Ryd( 3d) 0.00048 2.05582 31 N 3 s Cor( 1s) 2.00000 -14.59106 32 N 3 s Val( 2s) 1.34396 -0.69303 33 N 3 s Ryd( 3s) 0.00073 1.16047 34 N 3 s Ryd( 4s) 0.00005 3.55691 35 N 3 px Val( 2p) 1.33105 -0.44243 36 N 3 px Ryd( 3p) 0.00229 0.64062 37 N 3 py Val( 2p) 1.46198 -0.46411 38 N 3 py Ryd( 3p) 0.00105 0.99741 39 N 3 pz Val( 2p) 1.69485 -0.47849 40 N 3 pz Ryd( 3p) 0.00255 0.51300 41 N 3 dxy Ryd( 3d) 0.00090 2.07162 42 N 3 dxz Ryd( 3d) 0.00080 1.62960 43 N 3 dyz Ryd( 3d) 0.00003 1.41423 44 N 3 dx2y2 Ryd( 3d) 0.00161 2.07954 45 N 3 dz2 Ryd( 3d) 0.00166 1.91343 46 H 4 s Val( 1s) 0.55033 -0.06006 47 H 4 s Ryd( 2s) 0.00055 0.36432 48 H 5 s Val( 1s) 0.52033 -0.02666 49 H 5 s Ryd( 2s) 0.00059 0.40093 50 O 6 s Cor( 1s) 2.00000 -19.36222 51 O 6 s Val( 2s) 1.69746 -0.87180 52 O 6 s Ryd( 3s) 0.00053 1.79366 53 O 6 s Ryd( 4s) 0.00005 3.53857 54 O 6 px Val( 2p) 1.67722 -0.47808 55 O 6 px Ryd( 3p) 0.00074 1.03011 56 O 6 py Val( 2p) 1.64445 -0.47937 57 O 6 py Ryd( 3p) 0.00074 1.00669 58 O 6 pz Val( 2p) 1.44226 -0.45296 59 O 6 pz Ryd( 3p) 0.00100 0.82518 60 O 6 dxy Ryd( 3d) 0.00494 2.22171 61 O 6 dxz Ryd( 3d) 0.00194 1.69067 62 O 6 dyz Ryd( 3d) 0.00322 1.70758 63 O 6 dx2y2 Ryd( 3d) 0.00509 1.93067 64 O 6 dz2 Ryd( 3d) 0.00151 1.83456 65 H 7 s Val( 1s) 0.50257 -0.08792 66 H 7 s Ryd( 2s) 0.00119 0.37015 67 H 8 s Val( 1s) 0.51849 -0.10445 68 H 8 s Ryd( 2s) 0.00056 0.34222 69 H 9 s Val( 1s) 0.51849 -0.10445 70 H 9 s Ryd( 2s) 0.00056 0.34222 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.89000 2.00000 5.88075 0.00925 7.89000 C 2 0.82834 2.00000 3.13041 0.04125 5.17166 N 3 -0.84351 2.00000 5.83184 0.01167 7.84351 H 4 0.44912 0.00000 0.55033 0.00055 0.55088 H 5 0.47908 0.00000 0.52033 0.00059 0.52092 O 6 -0.48117 2.00000 6.46140 0.01977 8.48117 H 7 0.49624 0.00000 0.50257 0.00119 0.50376 H 8 0.48095 0.00000 0.51849 0.00056 0.51905 H 9 0.48095 0.00000 0.51849 0.00056 0.51905 ==================================================================== * Total * 1.00000 8.00000 23.91462 0.08538 32.00000 Natural Population --------------------------------------------------------- Core 8.00000 ( 99.9999% of 8) Valence 23.91462 ( 99.6443% of 24) Natural Minimal Basis 31.91462 ( 99.7332% of 32) Natural Rydberg Basis 0.08538 ( 0.2668% 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)3d( 0.01) H 4 1s( 0.55) H 5 1s( 0.52) O 6 [core]2s( 1.70)2p( 4.76)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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 30.44139 1.55861 4 8 0 4 3 3 2 2 1.87 30.58253 1.41747 4 9 0 3 2 3 3 2 1.80 30.58253 1.41747 4 9 0 3 2 3 4 2 1.79 30.94673 1.05327 4 10 0 2 1 3 5 2 1.75 31.09835 0.90165 4 9 0 3 1 2 6 2 1.69 31.34273 0.65727 4 9 0 3 0 2 7 2 1.51 31.34273 0.65727 4 9 0 3 0 2 8 2 1.50 29.96471 2.03529 4 8 0 4 0 4 9 2 1.49 29.96471 2.03529 4 8 0 4 0 4 10 2 1.48 30.06524 1.93476 4 7 0 5 0 5 11 2 1.47 30.06524 1.93476 4 7 0 5 0 5 12 2 1.46 29.27130 2.72870 4 5 0 7 0 6 13 2 1.45 29.27130 2.72870 4 5 0 7 0 6 14 2 1.44 28.20739 3.79261 4 3 0 9 0 7 15 2 1.43 27.65466 4.34534 4 2 0 10 0 7 16 2 1.69 31.34273 0.65727 4 9 0 3 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 8.00000 (100.000% of 8) Valence Lewis 23.34273 ( 97.261% of 24) ================== ============================= Total Lewis 31.34273 ( 97.946% of 32) ----------------------------------------------------- Valence non-Lewis 0.60580 ( 1.893% of 32) Rydberg non-Lewis 0.05148 ( 0.161% of 32) ================== ============================= Total non-Lewis 0.65727 ( 2.054% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.69660) 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 -0.0243 0.0000 0.0206 -0.0035 0.0000 0.0000 6. (1.97381) LP ( 1) O 6 s( 58.60%)p 0.71( 41.34%)d 0.00( 0.06%) 0.0000 0.7655 0.0080 -0.0008 0.4555 0.0028 0.4537 -0.0015 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0010 0.0125 7. (1.75055) LP ( 2) O 6 s( 0.10%)p99.99( 99.61%)d 2.88( 0.29%) 0.0000 0.0317 0.0005 -0.0015 -0.7304 -0.0047 0.6801 0.0058 0.0000 0.0000 0.0070 0.0000 0.0000 0.0534 0.0015 8. (1.99111) BD ( 1) N 1- C 2 ( 68.81%) 0.8295* N 1 s( 25.90%)p 2.86( 74.07%)d 0.00( 0.03%) 0.0000 0.5089 0.0104 0.0012 -0.3793 0.0090 0.7723 -0.0159 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0095 -0.0086 ( 31.19%) 0.5585* C 2 s( 22.75%)p 3.39( 77.08%)d 0.01( 0.17%) 0.0000 0.4761 0.0282 0.0026 0.3720 0.0150 -0.7951 0.0067 0.0000 0.0000 -0.0229 0.0000 0.0000 -0.0304 -0.0170 9. (1.99432) BD ( 1) N 1- H 7 ( 74.91%) 0.8655* N 1 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 0.4921 -0.0026 -0.0005 0.8642 0.0038 0.1003 -0.0093 0.0000 0.0000 0.0047 0.0000 0.0000 0.0245 -0.0145 ( 25.09%) 0.5009* H 7 s(100.00%) 1.0000 -0.0023 10. (1.99270) BD ( 1) N 1- H 8 ( 74.14%) 0.8611* N 1 s( 24.92%)p 3.01( 74.99%)d 0.00( 0.09%) 0.0000 0.4992 -0.0065 -0.0002 -0.2326 0.0028 -0.4431 -0.0091 0.7066 0.0073 0.0075 -0.0096 -0.0228 -0.0066 0.0136 ( 25.86%) 0.5085* H 8 s(100.00%) 1.0000 -0.0018 11. (1.99270) BD ( 1) N 1- H 9 ( 74.14%) 0.8611* N 1 s( 24.92%)p 3.01( 74.99%)d 0.00( 0.09%) 0.0000 0.4992 -0.0065 -0.0002 -0.2326 0.0028 -0.4431 -0.0091 -0.7066 -0.0073 0.0075 0.0096 0.0228 -0.0066 0.0136 ( 25.86%) 0.5085* H 9 s(100.00%) 1.0000 -0.0018 12. (1.99414) BD ( 1) C 2- N 3 ( 39.26%) 0.6266* C 2 s( 39.26%)p 1.54( 60.63%)d 0.00( 0.11%) 0.0000 0.6265 -0.0005 -0.0007 -0.7777 -0.0317 0.0098 0.0205 0.0000 0.0000 0.0071 0.0000 0.0000 0.0306 -0.0116 ( 60.74%) 0.7794* N 3 s( 37.76%)p 1.64( 62.12%)d 0.00( 0.12%) 0.0000 0.6145 -0.0046 0.0044 0.7879 0.0166 -0.0042 -0.0031 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0274 -0.0215 13. (1.99594) BD ( 1) C 2- O 6 ( 34.72%) 0.5892* C 2 s( 37.83%)p 1.64( 62.03%)d 0.00( 0.14%) 0.0000 0.6147 -0.0197 -0.0033 0.5034 0.0282 0.6032 0.0472 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0030 -0.0140 ( 65.28%) 0.8080* O 6 s( 41.28%)p 1.41( 58.33%)d 0.01( 0.39%) 0.0000 0.6423 -0.0144 0.0019 -0.5053 0.0057 -0.5726 0.0083 0.0000 0.0000 0.0543 0.0000 0.0000 -0.0071 -0.0301 14. (1.99346) BD ( 2) C 2- O 6 ( 32.37%) 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 -0.0358 0.0000 0.0373 0.0350 0.0000 0.0000 ( 67.63%) 0.8224* 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 -0.0098 0.0000 -0.0373 -0.0470 0.0000 0.0000 15. (1.98787) BD ( 1) N 3- H 4 ( 72.58%) 0.8520* N 3 s( 31.58%)p 2.16( 68.34%)d 0.00( 0.09%) 0.0000 0.5619 -0.0012 -0.0021 -0.4414 -0.0274 -0.6984 0.0042 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0126 -0.0200 ( 27.42%) 0.5236* H 4 s(100.00%) 1.0000 -0.0023 16. (1.97952) BD ( 1) N 3- H 5 ( 73.94%) 0.8599* N 3 s( 30.51%)p 2.28( 69.41%)d 0.00( 0.08%) 0.0000 0.5524 0.0019 -0.0020 -0.4266 -0.0219 0.7153 -0.0023 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0141 -0.0194 ( 26.06%) 0.5105* H 5 s(100.00%) 1.0000 -0.0025 ---------------- non-Lewis ---------------------------------------------------- 17. (0.20739) BD*( 1) N 1- C 2 ( 31.19%) 0.5585* N 1 s( 25.90%)p 2.86( 74.07%)d 0.00( 0.03%) 0.0000 -0.5089 -0.0104 -0.0012 0.3793 -0.0090 -0.7723 0.0159 0.0000 0.0000 0.0120 0.0000 0.0000 0.0095 0.0086 ( 68.81%) -0.8295* C 2 s( 22.75%)p 3.39( 77.08%)d 0.01( 0.17%) 0.0000 -0.4761 -0.0282 -0.0026 -0.3720 -0.0150 0.7951 -0.0067 0.0000 0.0000 0.0229 0.0000 0.0000 0.0304 0.0170 18. (0.00306) BD*( 1) N 1- H 7 ( 25.09%) 0.5009* N 1 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 -0.4921 0.0026 0.0005 -0.8642 -0.0038 -0.1003 0.0093 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0245 0.0145 ( 74.91%) -0.8655* H 7 s(100.00%) -1.0000 0.0023 19. (0.00440) BD*( 1) N 1- H 8 ( 25.86%) 0.5085* N 1 s( 24.92%)p 3.01( 74.99%)d 0.00( 0.09%) 0.0000 -0.4992 0.0065 0.0002 0.2326 -0.0028 0.4431 0.0091 -0.7066 -0.0073 -0.0075 0.0096 0.0228 0.0066 -0.0136 ( 74.14%) -0.8611* H 8 s(100.00%) -1.0000 0.0018 20. (0.00440) BD*( 1) N 1- H 9 ( 25.86%) 0.5085* N 1 s( 24.92%)p 3.01( 74.99%)d 0.00( 0.09%) 0.0000 -0.4992 0.0065 0.0002 0.2326 -0.0028 0.4431 0.0091 0.7066 0.0073 -0.0075 -0.0096 -0.0228 0.0066 -0.0136 ( 74.14%) -0.8611* H 9 s(100.00%) -1.0000 0.0018 21. (0.05542) BD*( 1) C 2- N 3 ( 60.74%) 0.7794* C 2 s( 39.26%)p 1.54( 60.63%)d 0.00( 0.11%) 0.0000 0.6265 -0.0005 -0.0007 -0.7777 -0.0317 0.0098 0.0205 0.0000 0.0000 0.0071 0.0000 0.0000 0.0306 -0.0116 ( 39.26%) -0.6266* N 3 s( 37.76%)p 1.64( 62.12%)d 0.00( 0.12%) 0.0000 0.6145 -0.0046 0.0044 0.7879 0.0166 -0.0042 -0.0031 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0274 -0.0215 22. (0.01136) BD*( 1) C 2- O 6 ( 65.28%) 0.8080* C 2 s( 37.83%)p 1.64( 62.03%)d 0.00( 0.14%) 0.0000 0.6147 -0.0197 -0.0033 0.5034 0.0282 0.6032 0.0472 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0030 -0.0140 ( 34.72%) -0.5892* O 6 s( 41.28%)p 1.41( 58.33%)d 0.01( 0.39%) 0.0000 0.6423 -0.0144 0.0019 -0.5053 0.0057 -0.5726 0.0083 0.0000 0.0000 0.0543 0.0000 0.0000 -0.0071 -0.0301 23. (0.30647) BD*( 2) C 2- O 6 ( 67.63%) 0.8224* 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 -0.0358 0.0000 0.0373 0.0350 0.0000 0.0000 ( 32.37%) -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 -0.0098 0.0000 -0.0373 -0.0470 0.0000 0.0000 24. (0.00731) BD*( 1) N 3- H 4 ( 27.42%) 0.5236* N 3 s( 31.58%)p 2.16( 68.34%)d 0.00( 0.09%) 0.0000 -0.5619 0.0012 0.0021 0.4414 0.0274 0.6984 -0.0042 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0126 0.0200 ( 72.58%) -0.8520* H 4 s(100.00%) -1.0000 0.0023 25. (0.00598) BD*( 1) N 3- H 5 ( 26.06%) 0.5105* N 3 s( 30.51%)p 2.28( 69.41%)d 0.00( 0.08%) 0.0000 -0.5524 -0.0019 0.0020 0.4266 0.0219 -0.7153 0.0023 0.0000 0.0000 0.0143 0.0000 0.0000 0.0141 0.0194 ( 73.94%) -0.8599* H 5 s(100.00%) -1.0000 0.0025 26. (0.00214) RY ( 1) N 1 s( 28.96%)p 2.34( 67.71%)d 0.11( 3.33%) 0.0000 -0.0150 0.5376 -0.0211 0.0004 0.6786 -0.0130 -0.4653 0.0000 0.0000 -0.0614 0.0000 0.0000 0.1618 0.0574 27. (0.00068) RY ( 2) N 1 s( 2.44%)p29.70( 72.33%)d10.36( 25.24%) 0.0000 -0.0052 0.1538 -0.0257 -0.0091 -0.6346 -0.0069 -0.5661 0.0000 0.0000 -0.2934 0.0000 0.0000 0.4078 -0.0030 28. (0.00025) RY ( 3) N 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.0953 0.0000 -0.3256 0.9404 0.0000 0.0000 29. (0.00005) RY ( 4) N 1 s( 14.48%)p 2.02( 29.26%)d 3.89( 56.26%) 30. (0.00004) RY ( 5) N 1 s( 0.00%)p 1.00( 17.39%)d 4.75( 82.61%) 31. (0.00002) RY ( 6) N 1 s( 64.60%)p 0.33( 21.37%)d 0.22( 14.04%) 32. (0.00001) RY ( 7) N 1 s( 12.35%)p 0.38( 4.72%)d 6.71( 82.93%) 33. (0.00000) RY ( 8) N 1 s( 69.59%)p 0.05( 3.70%)d 0.38( 26.71%) 34. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 35. (0.00000) RY (10) N 1 s( 7.62%)p 0.14( 1.05%)d11.98( 91.32%) 36. (0.01899) RY ( 1) C 2 s( 8.46%)p10.43( 88.28%)d 0.38( 3.25%) 0.0000 0.0262 0.2897 -0.0040 0.0447 -0.7583 0.0196 -0.5527 0.0000 0.0000 0.0890 0.0000 0.0000 0.1566 -0.0098 37. (0.01004) RY ( 2) C 2 s( 4.28%)p12.69( 54.26%)d 9.69( 41.46%) 0.0000 0.0277 0.1998 -0.0454 -0.0340 0.3882 0.0393 -0.6239 0.0000 0.0000 -0.1309 0.0000 0.0000 -0.6241 -0.0893 38. (0.00514) RY ( 3) C 2 s( 0.00%)p 1.00( 2.15%)d45.49( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0534 -0.1366 0.0000 0.8865 0.4389 0.0000 0.0000 39. (0.00196) RY ( 4) C 2 s( 0.35%)p99.99( 38.95%)d99.99( 60.69%) 0.0000 -0.0088 0.0293 0.0508 -0.0031 -0.4679 0.0277 0.4121 0.0000 0.0000 -0.5190 0.0000 0.0000 -0.5756 -0.0790 40. (0.00127) RY ( 5) C 2 s( 0.00%)p 1.00( 85.47%)d 0.17( 14.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.9240 0.0000 0.2750 -0.2639 0.0000 0.0000 41. (0.00081) RY ( 6) C 2 s( 23.86%)p 0.20( 4.81%)d 2.99( 71.33%) 0.0000 0.0066 0.4834 -0.0698 0.0094 0.2159 0.0329 -0.0178 0.0000 0.0000 -0.6974 0.0000 0.0000 0.4706 -0.0738 42. (0.00019) RY ( 7) C 2 s( 98.62%)p 0.00( 0.39%)d 0.01( 0.98%) 0.0000 -0.0005 0.0906 0.9890 -0.0016 0.0569 0.0068 -0.0256 0.0000 0.0000 0.0122 0.0000 0.0000 0.0295 -0.0937 43. (0.00005) RY ( 8) C 2 s( 63.30%)p 0.20( 12.82%)d 0.38( 23.88%) 44. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 12.64%)d 6.91( 87.36%) 45. (0.00000) RY (10) C 2 s( 1.30%)p 0.56( 0.73%)d75.40( 97.97%) 46. (0.00163) RY ( 1) N 3 s( 0.00%)p 1.00( 95.17%)d 0.05( 4.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.9754 0.0000 0.2031 0.0839 0.0000 0.0000 47. (0.00124) RY ( 2) N 3 s( 20.20%)p 3.59( 72.47%)d 0.36( 7.32%) 0.0000 -0.0018 0.4492 0.0172 0.0040 -0.1936 0.0071 0.8290 0.0000 0.0000 0.1511 0.0000 0.0000 0.2242 0.0132 48. (0.00085) RY ( 3) N 3 s( 54.44%)p 0.50( 27.08%)d 0.34( 18.49%) 0.0000 -0.0008 0.7378 -0.0063 0.0043 -0.2758 -0.0112 -0.4411 0.0000 0.0000 -0.3880 0.0000 0.0000 0.1731 0.0660 49. (0.00009) RY ( 4) N 3 s( 21.05%)p 3.51( 73.97%)d 0.24( 4.98%) 50. (0.00003) RY ( 5) N 3 s( 4.36%)p 3.43( 14.95%)d18.51( 80.69%) 51. (0.00001) RY ( 6) N 3 s( 0.00%)p 1.00( 2.67%)d36.41( 97.33%) 52. (0.00001) RY ( 7) N 3 s( 75.67%)p 0.11( 8.22%)d 0.21( 16.11%) 53. (0.00001) RY ( 8) N 3 s( 18.78%)p 0.03( 0.51%)d 4.30( 80.70%) 54. (0.00000) RY ( 9) N 3 s( 0.00%)p 1.00( 2.20%)d44.47( 97.80%) 55. (0.00000) RY (10) N 3 s( 5.64%)p 0.52( 2.94%)d16.21( 91.42%) 56. (0.00056) RY ( 1) H 4 s(100.00%) 0.0023 1.0000 57. (0.00059) RY ( 1) H 5 s(100.00%) 0.0025 1.0000 58. (0.00111) RY ( 1) O 6 s( 0.34%)p99.99( 98.53%)d 3.38( 1.13%) 0.0000 -0.0025 0.0577 -0.0046 -0.0075 0.7152 0.0082 -0.6883 0.0000 0.0000 0.0707 0.0000 0.0000 -0.0772 -0.0194 59. (0.00106) RY ( 2) O 6 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.9936 0.0000 0.1030 -0.0443 0.0000 0.0000 60. (0.00024) RY ( 3) O 6 s( 46.59%)p 1.04( 48.33%)d 0.11( 5.08%) 0.0000 0.0111 0.6622 0.1652 -0.0230 -0.5021 -0.0172 -0.4800 0.0000 0.0000 -0.1747 0.0000 0.0000 -0.0767 0.1201 61. (0.00008) RY ( 4) O 6 s( 55.40%)p 0.67( 37.12%)d 0.14( 7.48%) 62. (0.00002) RY ( 5) O 6 s( 9.14%)p 0.82( 7.49%)d 9.12( 83.36%) 63. (0.00001) RY ( 6) O 6 s( 23.65%)p 0.10( 2.39%)d 3.13( 73.96%) 64. (0.00000) RY ( 7) O 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 65. (0.00000) RY ( 8) O 6 s( 38.50%)p 0.10( 3.74%)d 1.50( 57.76%) 66. (0.00000) RY ( 9) O 6 s( 0.00%)p 1.00( 1.25%)d79.02( 98.75%) 67. (0.00000) RY (10) O 6 s( 26.41%)p 0.12( 3.11%)d 2.67( 70.48%) 68. (0.00119) RY ( 1) H 7 s(100.00%) 0.0023 1.0000 69. (0.00056) RY ( 1) H 8 s(100.00%) 0.0018 1.0000 70. (0.00056) RY ( 1) H 9 s(100.00%) 0.0018 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) N 3 -- -- 0.4 347.0 -- -- -- -- 6. LP ( 1) O 6 -- -- 90.0 44.4 -- -- -- -- 7. LP ( 2) O 6 -- -- 90.0 137.9 -- -- -- -- 8. BD ( 1) N 1- C 2 90.0 112.7 90.0 115.5 2.7 90.0 294.3 1.5 9. BD ( 1) N 1- H 7 90.0 7.6 90.0 6.3 1.3 -- -- -- 10. BD ( 1) N 1- H 8 35.6 245.1 35.5 243.4 1.0 -- -- -- 11. BD ( 1) N 1- H 9 144.4 245.1 144.5 243.4 1.0 -- -- -- 12. BD ( 1) C 2- N 3 90.0 181.9 90.0 179.9 2.0 90.0 359.9 2.0 13. BD ( 1) C 2- O 6 90.0 48.4 90.0 50.2 1.8 -- -- -- 14. BD ( 2) C 2- O 6 90.0 48.4 2.0 40.4 88.0 179.3 232.0 89.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 6:- C 2-: N 3 64.5/35.5 3.9965 14 5 20 21 5 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) N 3 23. BD*( 2) C 2- O 6 77.35 0.27 0.130 5. LP ( 1) N 3 38. RY ( 3) C 2 2.92 2.41 0.075 5. LP ( 1) N 3 44. RY ( 9) C 2 0.61 1.99 0.031 5. LP ( 1) N 3 46. RY ( 1) N 3 0.83 1.01 0.026 5. LP ( 1) N 3 51. RY ( 6) N 3 0.72 2.07 0.034 6. LP ( 1) O 6 17. BD*( 1) N 1- C 2 0.75 0.68 0.020 6. LP ( 1) O 6 21. BD*( 1) C 2- N 3 3.62 1.03 0.054 6. LP ( 1) O 6 36. RY ( 1) C 2 11.49 1.29 0.109 6. LP ( 1) O 6 37. RY ( 2) C 2 0.91 2.00 0.038 7. LP ( 2) O 6 17. BD*( 1) N 1- C 2 61.72 0.39 0.138 7. LP ( 2) O 6 21. BD*( 1) C 2- N 3 22.81 0.74 0.116 7. LP ( 2) O 6 36. RY ( 1) C 2 0.94 1.00 0.027 7. LP ( 2) O 6 37. RY ( 2) C 2 3.45 1.72 0.069 7. LP ( 2) O 6 39. RY ( 4) C 2 1.93 2.09 0.057 7. LP ( 2) O 6 62. RY ( 5) O 6 0.83 2.40 0.040 8. BD ( 1) N 1- C 2 17. BD*( 1) N 1- C 2 0.68 0.79 0.021 8. BD ( 1) N 1- C 2 25. BD*( 1) N 3- H 5 2.48 1.13 0.047 8. BD ( 1) N 1- C 2 47. RY ( 2) N 3 0.62 2.02 0.032 8. BD ( 1) N 1- C 2 58. RY ( 1) O 6 0.53 1.89 0.028 9. BD ( 1) N 1- H 7 21. BD*( 1) C 2- N 3 1.96 1.16 0.043 9. BD ( 1) N 1- H 7 22. BD*( 1) C 2- O 6 0.66 1.31 0.026 9. BD ( 1) N 1- H 7 36. RY ( 1) C 2 0.54 1.42 0.025 10. BD ( 1) N 1- H 8 22. BD*( 1) C 2- O 6 0.67 1.32 0.027 10. BD ( 1) N 1- H 8 23. BD*( 2) C 2- O 6 2.11 0.69 0.034 10. BD ( 1) N 1- H 8 40. RY ( 5) C 2 0.54 1.44 0.025 11. BD ( 1) N 1- H 9 22. BD*( 1) C 2- O 6 0.67 1.32 0.027 11. BD ( 1) N 1- H 9 23. BD*( 2) C 2- O 6 2.11 0.69 0.034 11. BD ( 1) N 1- H 9 40. RY ( 5) C 2 0.54 1.44 0.025 12. BD ( 1) C 2- N 3 18. BD*( 1) N 1- H 7 0.52 1.19 0.022 12. BD ( 1) C 2- N 3 22. BD*( 1) C 2- O 6 1.03 1.43 0.034 13. BD ( 1) C 2- O 6 21. BD*( 1) C 2- N 3 1.48 1.44 0.041 13. BD ( 1) C 2- O 6 24. BD*( 1) N 3- H 4 1.00 1.41 0.034 14. BD ( 2) C 2- O 6 19. BD*( 1) N 1- H 8 0.71 0.78 0.021 14. BD ( 2) C 2- O 6 20. BD*( 1) N 1- H 9 0.71 0.78 0.021 14. BD ( 2) C 2- O 6 23. BD*( 2) C 2- O 6 1.64 0.40 0.023 14. BD ( 2) C 2- O 6 46. RY ( 1) N 3 1.09 1.14 0.031 15. BD ( 1) N 3- H 4 17. BD*( 1) N 1- C 2 1.28 0.78 0.028 15. BD ( 1) N 3- H 4 22. BD*( 1) C 2- O 6 5.44 1.28 0.075 15. BD ( 1) N 3- H 4 37. RY ( 2) C 2 0.76 2.11 0.036 15. BD ( 1) N 3- H 4 39. RY ( 4) C 2 0.63 2.48 0.035 16. BD ( 1) N 3- H 5 17. BD*( 1) N 1- C 2 7.29 0.76 0.066 16. BD ( 1) N 3- H 5 36. RY ( 1) C 2 1.07 1.37 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH5N2O) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.67476 2. CR ( 1) C 2 2.00000 -10.56481 3. CR ( 1) N 3 2.00000 -14.59106 4. CR ( 1) O 6 2.00000 -19.36222 5. LP ( 1) N 3 1.69660 -0.47931 23(v),38(v),46(g),51(g) 44(v) 6. LP ( 1) O 6 1.97381 -0.75205 36(v),21(v),37(v),17(v) 7. LP ( 2) O 6 1.75055 -0.46605 17(v),21(v),37(v),39(v) 36(v),62(g) 8. BD ( 1) N 1- C 2 1.99111 -0.86810 25(v),17(g),47(v),58(v) 9. BD ( 1) N 1- H 7 1.99432 -0.88570 21(v),22(v),36(v) 10. BD ( 1) N 1- H 8 1.99270 -0.89810 23(v),22(v),40(v) 11. BD ( 1) N 1- H 9 1.99270 -0.89810 23(v),22(v),40(v) 12. BD ( 1) C 2- N 3 1.99414 -1.00172 22(g),18(v) 13. BD ( 1) C 2- O 6 1.99594 -1.16272 21(g),24(v) 14. BD ( 2) C 2- O 6 1.99346 -0.60413 23(g),46(v),19(v),20(v) 15. BD ( 1) N 3- H 4 1.98787 -0.85695 22(v),17(v),37(v),39(v) 16. BD ( 1) N 3- H 5 1.97952 -0.83511 17(v),36(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- C 2 0.20739 -0.07672 18. BD*( 1) N 1- H 7 0.00306 0.18373 19. BD*( 1) N 1- H 8 0.00440 0.17582 20. BD*( 1) N 1- H 9 0.00440 0.17582 21. BD*( 1) C 2- N 3 0.05542 0.27712 22. BD*( 1) C 2- O 6 0.01136 0.42614 23. BD*( 2) C 2- O 6 0.30647 -0.20601 24. BD*( 1) N 3- H 4 0.00731 0.24742 25. BD*( 1) N 3- H 5 0.00598 0.26529 26. RY ( 1) N 1 0.00214 0.76802 27. RY ( 2) N 1 0.00068 0.89583 28. RY ( 3) N 1 0.00025 1.66317 29. RY ( 4) N 1 0.00005 1.45577 30. RY ( 5) N 1 0.00004 1.35011 31. RY ( 6) N 1 0.00002 1.90796 32. RY ( 7) N 1 0.00001 1.76061 33. RY ( 8) N 1 0.00000 2.59254 34. RY ( 9) N 1 0.00000 0.86207 35. RY (10) N 1 0.00000 1.80695 36. RY ( 1) C 2 0.01899 0.53645 37. RY ( 2) C 2 0.01004 1.25052 38. RY ( 3) C 2 0.00514 1.92887 39. RY ( 4) C 2 0.00196 1.62340 40. RY ( 5) C 2 0.00127 0.53986 41. RY ( 6) C 2 0.00081 2.09231 42. RY ( 7) C 2 0.00019 2.16265 43. RY ( 8) C 2 0.00005 1.66006 44. RY ( 9) C 2 0.00000 1.50641 45. RY (10) C 2 0.00000 2.21538 46. RY ( 1) N 3 0.00163 0.53498 47. RY ( 2) N 3 0.00124 1.15535 48. RY ( 3) N 3 0.00085 1.43532 49. RY ( 4) N 3 0.00009 0.81801 50. RY ( 5) N 3 0.00003 1.82826 51. RY ( 6) N 3 0.00001 1.59113 52. RY ( 7) N 3 0.00001 3.08607 53. RY ( 8) N 3 0.00001 2.02250 54. RY ( 9) N 3 0.00000 1.43154 55. RY (10) N 3 0.00000 2.06210 56. RY ( 1) H 4 0.00056 0.36286 57. RY ( 1) H 5 0.00059 0.39929 58. RY ( 1) O 6 0.00111 1.02537 59. RY ( 2) O 6 0.00106 0.82625 60. RY ( 3) O 6 0.00024 1.78815 61. RY ( 4) O 6 0.00008 1.46919 62. RY ( 5) O 6 0.00002 1.93189 63. RY ( 6) O 6 0.00001 2.44937 64. RY ( 7) O 6 0.00000 1.78871 65. RY ( 8) O 6 0.00000 2.60628 66. RY ( 9) O 6 0.00000 1.60942 67. RY (10) O 6 0.00000 2.08407 68. RY ( 1) H 7 0.00119 0.36867 69. RY ( 1) H 8 0.00056 0.34109 70. RY ( 1) H 9 0.00056 0.34109 ------------------------------- Total Lewis 31.34273 ( 97.9460%) Valence non-Lewis 0.60580 ( 1.8931%) Rydberg non-Lewis 0.05148 ( 0.1609%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 6 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 D 2 6 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1336623 words of 99973109 available 14 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 20 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.98 kcal/mol for reference 2 Reference 1: rho*=0.65727, f(w)=0.94194 converged after 33 iterations Reference 2: rho*=0.90165, f(w)=0.95565 converged after 23 iterations Multi-ref( 2): D(W)=0.06660, F(W)=0.10808 converged after 228 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.63214 0.65727 0.06510 0.94194 0.95929 0.95929 2 0.36786 0.90165 0.10116 0.95565 0.96524 0.96524 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. N 0 1 0 0 0 0 1 1 1 2. C 1 0 1 0 0 2 0 0 0 3. N 0 1 1 1 1 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. O 0 2 0 0 0 2 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 55.54 2* 30.25 C 2- N 3, ( C 2- O 6), ( N 3), O 6 3 6.60 ( N 1- C 2), C 2- O 6, N 1, ( O 6) 4 3.83 ( N 1- C 2), C 2- N 3, N 1, ( N 3) 5 (2) 1.99 ( C 2- N 3), C 2- O 6, N 3, ( O 6) 6 0.41 ( N 1- C 2), C 2- N 3, ( N 3- H 5), N 1 7 0.34 C 2- N 3, ( C 2- O 6), ( N 3- H 4), O 6 8 0.25 ( N 1- C 2), C 2- N 3, C 2- N 3, ( C 2- O 6), ( N 3- H 5), N 1, ( N 3), O 6 9 0.22 C 2- N 3, C 2- N 3, ( C 2- O 6), ( C 2- O 6), ( N 3- H 4), ( N 3), O 6, O 6 10 0.19 ( N 1- C 2), C 2- N 3, ( N 3- H 5), H 5 11 0.17 C 2- N 3, ( C 2- O 6), ( N 3- H 4), H 4 12-18 0.22 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. N t 0.1109 0.8866 0.0000 0.0000 0.0000 0.0000 0.9999 0.9999 0.9999 c --- 0.5528 0.0000 0.0000 0.0000 0.0000 0.5017 0.5170 0.5170 i --- 0.3338 0.0000 0.0000 0.0000 0.0000 0.4982 0.4828 0.4828 2. C t 0.8866 0.0008 1.3424 0.0000 0.0000 1.7694 0.0000 0.0000 0.0000 c 0.5528 --- 0.8802 0.0000 0.0000 1.0666 0.0000 0.0000 0.0000 i 0.3338 --- 0.4622 0.0000 0.0000 0.7028 0.0000 0.0000 0.0000 3. N t 0.0000 1.3424 0.6736 0.9926 0.9906 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8802 --- 0.5443 0.5163 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4622 --- 0.4483 0.4743 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9926 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5443 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4483 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9906 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5163 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4743 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. O t 0.0000 1.7694 0.0000 0.0000 0.0000 2.2289 0.0000 0.0000 0.0000 c 0.0000 1.0666 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.7028 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5017 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.4982 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.4828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.4828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.8862 2.0886 1.7977 2. C 3.9984 2.4996 1.4988 3. N 3.3256 1.9408 1.3848 4. H 0.9926 0.5443 0.4483 5. H 0.9906 0.5163 0.4743 6. O 1.7694 1.0666 0.7028 7. H 0.9999 0.5017 0.4982 8. H 0.9999 0.5170 0.4828 9. H 0.9999 0.5170 0.4828 $NRTSTR STR ! Wgt = 55.54% LONE 3 1 6 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 D 2 6 S 3 4 S 3 5 END END STR ! Wgt = 30.25% LONE 6 3 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 2 6 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1483705 words Maximum scratch memory used by G09NBO was 33349 words Read Unf file /scratch/webmo-13362/54331/Gau-24529.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH5ON2(+1) N-protonated urea Cs NAtoms= 9 NBasis= 70 NBsUse= 70 ICharg= 1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -225.588544793 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\22-Jan -2017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\CH5ON2(+1) N-protonated urea Cs\\1,1\N\C,1,1.605089771\N,2,1.33 213116,1,110.8783328\H,3,1.011531159,2,125.0524206,1,0.,0\H,3,1.015503 195,2,117.3364966,1,180.,0\O,2,1.187762448,1,115.6409104,3,180.,0\H,1, 1.028986583,2,105.1354398,3,180.,0\H,1,1.028884265,2,113.1294424,3,-62 .09580696,0\H,1,1.028884265,2,113.1294424,3,62.09580696,0\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-225.5885448\RMSD=5.163e-09\Dipole=1.41672 56,0.,-1.8976679\Quadrupole=-0.9195038,-4.0175351,4.9370389,0.,3.16413 19,0.\PG=CS [SG(C1H3N2O1),X(H2)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:47:56 2017.