Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54330/Gau-24355.inp" -scrdir="/scratch/webmo-13362/54330/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24356. 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) O-protonated urea C1 ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 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 H 8 B8 1 A7 2 D6 0 Variables: B1 1.32243 B2 1.01171 B3 1.01402 B4 1.32937 B5 1.01239 B6 1.01323 B7 1.31422 B8 0.97357 A1 122.86649 A2 118.98206 A3 122.81634 A4 122.00873 A5 121.63202 A6 114.73554 A7 114.74767 D1 179.04387 D2 2.32534 D3 -177.05453 D4 1.14363 D5 -177.67323 D6 -176.59804 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 1.322433 3 1 0 0.849772 0.000000 1.871471 4 1 0 -0.886910 0.014802 1.813761 5 7 0 1.116302 -0.045330 -0.720451 6 1 0 1.104448 -0.000699 -1.731784 7 1 0 2.028889 -0.099620 -0.283565 8 8 0 -1.192653 0.048460 -0.549909 9 1 0 -1.195641 -0.003928 -1.522066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322433 0.000000 3 H 2.055363 1.011709 0.000000 4 H 2.019048 1.014017 1.737704 0.000000 5 N 1.329374 2.328425 2.605984 3.230898 0.000000 6 H 2.053992 3.247776 3.612244 4.066526 1.012387 7 H 2.051030 2.589507 2.458541 3.593571 1.013229 8 O 1.314218 2.220459 3.168112 2.383600 2.317143 9 H 1.935525 3.085571 3.962300 3.350135 2.447321 6 7 8 9 6 H 0.000000 7 H 1.720964 0.000000 8 O 2.583780 3.235924 0.000000 9 H 2.309632 3.455522 0.973572 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003109 0.004409 -0.000386 2 7 0 1.220452 -0.512218 0.001305 3 1 0 1.394136 -1.508455 -0.028718 4 1 0 2.019181 0.112235 0.019209 5 7 0 -1.096550 -0.742563 0.003631 6 1 0 -2.022205 -0.335104 -0.041835 7 1 0 -1.051457 -1.754553 0.025448 8 8 0 -0.036787 1.318008 -0.006395 9 1 0 -0.931325 1.698826 0.044824 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954525 10.0652629 5.1860702 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 **** 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 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 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 132.7897800266 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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. Keep R1 ints in memory in canonical form, NReq=4013399. 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) = -225.607960605 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 Alpha occ. eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 Alpha occ. eigenvalues -- -0.73515 -0.72101 -0.68426 -0.62645 -0.54518 Alpha occ. eigenvalues -- -0.50289 Alpha virt. eigenvalues -- -0.19410 -0.15916 -0.10704 -0.10006 -0.08646 Alpha virt. eigenvalues -- -0.04003 0.02131 0.11311 0.19448 0.32836 Alpha virt. eigenvalues -- 0.33263 0.34079 0.35575 0.43803 0.48060 Alpha virt. eigenvalues -- 0.49501 0.52878 0.56641 0.64716 0.65676 Alpha virt. eigenvalues -- 0.66910 0.69839 0.73442 0.75153 0.88587 Alpha virt. eigenvalues -- 0.96620 1.03387 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62090 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21284 2.25227 2.29243 Alpha virt. eigenvalues -- 2.34138 2.36445 2.51448 2.78546 2.84346 Alpha virt. eigenvalues -- 3.55005 3.61602 3.77029 4.02549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 1 1 C 1S 0.00000 0.00005 0.00005 0.99281 -0.11061 2 2S 0.00042 0.00030 0.00030 0.04759 0.22537 3 2PX 0.00005 -0.00023 0.00025 -0.00004 -0.00753 4 2PY 0.00032 -0.00016 -0.00011 0.00057 0.10845 5 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00015 6 3S -0.00151 -0.00063 -0.00070 -0.00744 0.02089 7 3PX -0.00148 -0.00016 0.00006 -0.00024 -0.01323 8 3PY -0.00367 -0.00010 -0.00006 0.00323 -0.02948 9 3PZ 0.00003 -0.00001 0.00000 -0.00002 0.00021 10 4XX 0.00006 0.00000 -0.00004 -0.00877 -0.01030 11 4YY -0.00014 0.00002 0.00004 -0.00855 0.01685 12 4ZZ -0.00004 -0.00001 -0.00001 -0.00976 -0.01952 13 4XY 0.00007 -0.00005 0.00005 0.00007 -0.00287 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 16 2 N 1S -0.00001 -0.00037 0.99259 -0.00026 -0.04128 17 2S 0.00003 -0.00001 0.03495 -0.00030 0.08417 18 2PX -0.00004 0.00003 -0.00027 0.00030 -0.03484 19 2PY -0.00006 -0.00001 0.00006 -0.00008 0.02417 20 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00015 21 3S 0.00055 0.00025 0.00446 0.00256 0.08138 22 3PX 0.00048 0.00000 0.00019 -0.00099 -0.01360 23 3PY 0.00092 0.00021 -0.00004 -0.00066 0.02157 24 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00008 25 4XX -0.00009 -0.00009 -0.00839 -0.00038 0.00519 26 4YY -0.00014 0.00001 -0.00841 -0.00031 0.00302 27 4ZZ 0.00000 -0.00001 -0.00848 -0.00012 -0.00439 28 4XY 0.00006 -0.00004 -0.00001 0.00014 -0.00443 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 31 3 H 1S 0.00016 0.00001 0.00033 -0.00017 0.01438 32 2S 0.00005 0.00008 -0.00064 -0.00002 0.00079 33 4 H 1S -0.00010 -0.00001 0.00033 0.00011 0.01631 34 2S -0.00045 -0.00007 -0.00065 0.00042 -0.00268 35 5 N 1S 0.00005 0.99259 0.00036 -0.00025 -0.04120 36 2S 0.00025 0.03495 0.00002 -0.00028 0.08632 37 2PX 0.00002 0.00019 -0.00003 -0.00030 0.02845 38 2PY -0.00005 0.00014 -0.00001 -0.00015 0.02967 39 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00045 40 3S -0.00225 0.00433 0.00021 0.00260 0.06111 41 3PX -0.00110 -0.00020 -0.00003 0.00104 0.00487 42 3PY 0.00004 -0.00015 0.00019 -0.00045 0.01805 43 3PZ -0.00001 0.00001 0.00000 0.00002 -0.00021 44 4XX 0.00005 -0.00840 -0.00010 -0.00039 0.00455 45 4YY -0.00002 -0.00840 0.00001 -0.00036 0.00477 46 4ZZ 0.00013 -0.00846 -0.00002 -0.00011 -0.00393 47 4XY -0.00008 0.00000 0.00001 -0.00019 0.00437 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 50 6 H 1S -0.00009 0.00033 -0.00001 0.00010 0.01673 51 2S -0.00008 -0.00064 -0.00006 0.00036 -0.00023 52 7 H 1S 0.00019 0.00033 0.00001 -0.00017 0.01520 53 2S -0.00004 -0.00065 0.00008 -0.00001 -0.00007 54 8 O 1S 0.99267 -0.00001 -0.00002 -0.00001 -0.18572 55 2S 0.02569 -0.00001 -0.00006 0.00050 0.40894 56 2PX -0.00091 0.00000 -0.00001 -0.00002 -0.06765 57 2PY -0.00065 0.00002 0.00004 0.00006 -0.10058 58 2PZ 0.00005 0.00000 0.00000 0.00000 0.00459 59 3S 0.01415 0.00020 0.00037 -0.00276 0.40250 60 3PX 0.00052 0.00013 -0.00010 0.00005 -0.03310 61 3PY -0.00117 -0.00005 -0.00006 0.00177 -0.05320 62 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00237 63 4XX -0.00834 -0.00003 -0.00007 0.00030 0.00893 64 4YY -0.00817 -0.00006 -0.00009 -0.00045 0.01087 65 4ZZ -0.00825 -0.00001 -0.00007 0.00048 -0.01150 66 4XY -0.00003 -0.00007 0.00006 0.00008 -0.00463 67 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00128 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 69 9 H 1S 0.00047 0.00001 -0.00002 0.00013 0.09774 70 2S -0.00102 0.00004 -0.00003 0.00006 -0.00787 6 7 8 9 10 O O O O O Eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 1 1 C 1S -0.08874 0.00727 -0.12385 -0.03983 -0.00968 2 2S 0.19295 -0.01698 0.29095 0.09436 0.02237 3 2PX 0.01134 -0.23305 0.02593 -0.13898 -0.28455 4 2PY -0.17771 -0.02064 0.06960 -0.27206 0.11045 5 2PZ 0.00030 0.00014 -0.00157 0.00427 -0.00469 6 3S 0.01738 -0.01020 0.18167 0.03891 0.01057 7 3PX 0.00321 0.02821 0.00768 -0.02627 -0.06667 8 3PY 0.02020 0.00925 -0.01010 -0.04384 0.03719 9 3PZ 0.00001 0.00002 -0.00027 0.00082 -0.00105 10 4XX 0.01697 -0.00351 -0.00867 -0.00053 0.00636 11 4YY -0.01758 0.00316 -0.00035 -0.00841 -0.00558 12 4ZZ -0.01182 0.00106 -0.01612 -0.00321 -0.00157 13 4XY 0.00520 0.01836 0.00902 -0.00656 0.00337 14 4XZ -0.00001 -0.00002 0.00000 -0.00033 0.00011 15 4YZ -0.00005 0.00002 -0.00054 0.00032 0.00002 16 2 N 1S -0.11845 0.14916 0.06427 0.00761 -0.02127 17 2S 0.24578 -0.31297 -0.13773 -0.01824 0.04367 18 2PX -0.05956 0.01884 -0.19278 -0.13670 0.25743 19 2PY 0.00257 -0.02572 0.13175 -0.17303 -0.08566 20 2PZ -0.00069 0.00082 0.00127 -0.00203 -0.00221 21 3S 0.25026 -0.33082 -0.19373 -0.01734 0.10395 22 3PX -0.03072 0.00419 -0.06540 -0.07078 0.10562 23 3PY -0.00939 -0.01719 0.05840 -0.08959 -0.03505 24 3PZ -0.00036 0.00038 0.00067 -0.00113 -0.00133 25 4XX 0.00884 -0.00294 0.00502 0.00183 -0.00073 26 4YY 0.00400 -0.01039 -0.01211 -0.00301 0.00792 27 4ZZ -0.01187 0.01387 0.00550 0.00023 -0.00217 28 4XY 0.00119 -0.00091 -0.00861 -0.00276 0.00596 29 4XZ 0.00013 -0.00019 0.00002 -0.00021 0.00015 30 4YZ 0.00054 -0.00068 -0.00072 0.00017 0.00046 31 3 H 1S 0.06358 -0.08359 -0.12564 0.06085 0.08409 32 2S -0.00446 0.00204 -0.02997 0.01270 0.02257 33 4 H 1S 0.05458 -0.08954 -0.08369 -0.10801 0.09486 34 2S -0.00308 0.00442 -0.02254 -0.02370 0.02706 35 5 N 1S -0.13039 -0.14368 0.03908 0.03574 0.00882 36 2S 0.26976 0.29995 -0.08372 -0.07879 -0.01907 37 2PX 0.05597 0.00127 0.14475 0.32017 -0.02480 38 2PY 0.01384 0.02354 0.10552 0.10326 0.37397 39 2PZ -0.00132 -0.00197 0.00089 0.00548 -0.00998 40 3S 0.28494 0.33141 -0.11731 -0.12070 -0.03766 41 3PX 0.03286 0.00188 0.04872 0.14464 -0.02584 42 3PY 0.00255 0.02063 0.04309 0.03972 0.19035 43 3PZ -0.00074 -0.00107 0.00027 0.00305 -0.00522 44 4XX 0.00932 0.00352 -0.00044 -0.00053 0.00271 45 4YY 0.00462 0.00890 -0.00462 -0.00850 -0.00908 46 4ZZ -0.01337 -0.01405 0.00369 0.00234 0.00077 47 4XY -0.00013 -0.00272 0.00965 0.01109 0.00312 48 4XZ 0.00047 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47 48 49 50 V V V V V Eigenvalues -- 1.14361 1.26210 1.41071 1.42424 1.48765 1 1 C 1S -0.02229 0.00835 -0.00357 -0.00010 -0.01337 2 2S -0.44414 0.23593 -0.06348 0.00063 -0.22701 3 2PX -0.01075 -0.16745 0.00196 0.00042 -0.00276 4 2PY 0.10237 -0.07101 0.00826 0.00475 -0.00443 5 2PZ -0.00212 0.00224 0.00585 -0.00187 -0.01074 6 3S 3.48216 -1.53244 0.30784 -0.06941 0.54454 7 3PX -0.21019 5.96879 -0.14266 0.21641 1.00947 8 3PY -1.65861 1.66837 -0.40945 -0.24838 -3.42672 9 3PZ 0.07096 0.02281 -0.02132 -0.05103 -0.01968 10 4XX 0.08152 -0.02961 0.01711 0.01605 0.28478 11 4YY -0.11475 -0.00789 0.00618 -0.01897 -0.23201 12 4ZZ 0.02377 0.03629 -0.02530 0.00230 -0.07226 13 4XY 0.00182 -0.16599 0.00260 -0.03275 -0.03334 14 4XZ 0.03791 0.01345 0.03135 0.00108 -0.01390 15 4YZ 0.06638 -0.03309 -0.03386 -0.08276 -0.02132 16 2 N 1S 0.04355 0.05513 0.00179 0.00341 0.02940 17 2S 0.67339 0.66528 0.03157 0.01706 0.20013 18 2PX 0.02621 0.10971 -0.00940 0.01519 0.09225 19 2PY 0.26359 0.24373 -0.02990 -0.00810 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3PX 1.36410 -1.06765 -0.00846 -0.04038 -0.37362 61 3PY -0.39128 -0.13038 -0.05269 -0.11094 -0.90046 62 3PZ -0.09806 -0.00687 -0.01896 -0.05791 0.07366 63 4XX 0.22544 -0.16058 -0.01858 -0.01504 -0.14269 64 4YY -0.00194 -0.00162 -0.02297 -0.03682 -0.34127 65 4ZZ -0.02116 0.18173 -0.01970 -0.01260 -0.13296 66 4XY 0.02530 -0.08074 0.01342 0.03333 0.09138 67 4XZ -0.02320 0.01085 -0.03487 0.07190 0.68596 68 4YZ -0.04663 0.02914 0.12287 0.24979 -0.02033 69 9 H 1S 0.54997 -0.13279 -0.01551 -0.01109 -0.24534 70 2S 0.52015 0.11901 -0.01848 0.01154 0.05369 51 52 53 54 55 V V V V V Eigenvalues -- 1.50413 1.55355 1.62090 1.80103 1.83000 1 1 C 1S -0.00796 -0.00449 -0.05323 0.00138 -0.01027 2 2S -0.14636 -0.03475 -0.51916 0.00570 -0.01086 3 2PX 0.01690 0.05824 -0.04937 -0.00494 0.02672 4 2PY -0.00792 0.05042 0.00594 0.01002 -0.11863 5 2PZ 0.00925 -0.00183 0.00234 0.27324 0.02672 6 3S 0.09488 0.64786 2.19699 0.02900 -0.41666 7 3PX 1.14250 1.87129 0.92976 0.00467 0.52965 8 3PY -3.51275 1.11322 0.37213 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-0.29240 29 4XZ -0.06562 -0.00839 0.02058 0.61033 0.03723 30 4YZ 0.09280 -0.04854 0.04649 -0.21021 -0.00609 31 3 H 1S 0.21391 0.26128 -0.18095 0.03174 -0.45524 32 2S 0.17351 -0.00329 -0.06815 0.01931 -0.30848 33 4 H 1S -0.09877 0.05922 -0.22887 -0.03195 0.61863 34 2S -0.20990 -0.03390 -0.06630 -0.01898 0.25818 35 5 N 1S 0.00619 -0.03179 -0.01585 0.00050 -0.01111 36 2S 0.12667 0.09906 -0.17979 0.02351 -0.39645 37 2PX 0.08627 0.24331 -0.11667 0.00994 -0.13728 38 2PY -0.09743 0.22297 -0.09125 0.00642 -0.06483 39 2PZ 0.03383 -0.00310 0.00169 0.06372 0.00644 40 3S -0.79639 1.33152 0.47603 -0.11912 1.91566 41 3PX -0.97700 0.30990 -0.19181 -0.14840 1.63856 42 3PY 0.85363 -0.03464 0.08641 0.08870 -0.75776 43 3PZ -0.07961 0.00837 -0.01696 -0.39122 0.01041 44 4XX -0.14949 -0.03636 0.15115 0.04684 -0.25945 45 4YY 0.25655 0.02777 0.17425 -0.02512 0.07340 46 4ZZ -0.06896 0.04426 -0.45386 -0.01361 0.08890 47 4XY 0.07371 -0.14760 -0.07920 -0.04947 0.31670 48 4XZ -0.06889 0.01087 0.02359 -0.56319 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0.06602 69 9 H 1S -0.25480 0.10047 -0.22182 0.02380 -0.23960 70 2S 0.05597 0.04552 -0.08895 0.01298 -0.11024 56 57 58 59 60 V V V V V Eigenvalues -- 1.91479 2.05374 2.08216 2.21284 2.25227 1 1 C 1S -0.00403 0.00303 0.04495 0.03803 0.00654 2 2S -0.07630 0.11231 0.47530 0.15505 0.00778 3 2PX 0.13573 -0.16088 0.09733 -0.14370 -0.02745 4 2PY 0.00079 -0.05692 -0.30045 -0.15027 -0.02417 5 2PZ -0.00208 -0.01591 0.00101 -0.00099 -0.00882 6 3S 0.22098 0.15071 -0.41893 0.10640 0.05307 7 3PX 1.34184 2.83051 -0.70841 1.00952 0.14514 8 3PY -0.38007 0.50196 1.01832 -1.08819 -0.34673 9 3PZ 0.00507 0.00536 0.00267 -0.02732 -0.01750 10 4XX -0.05293 0.00353 0.05183 0.07957 0.01532 11 4YY 0.07262 -0.00347 -0.20690 -0.06673 -0.00550 12 4ZZ -0.01924 0.04564 0.45372 0.33521 0.05730 13 4XY 0.22021 0.23828 -0.02976 0.18419 0.03772 14 4XZ -0.00438 0.01113 0.05799 -0.28666 0.81799 15 4YZ 0.00051 -0.05704 0.02492 -0.07392 -0.50228 16 2 N 1S -0.00252 0.02133 -0.02369 0.00482 0.00153 17 2S 0.06148 0.53555 -0.28601 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4XX 0.01687 45 4YY 0.02157 46 4ZZ -0.02642 47 4XY 0.00690 48 4XZ 0.00270 49 4YZ 0.00123 50 6 H 1S 0.48627 51 2S 0.10796 52 7 H 1S 0.48484 53 2S 0.10551 54 8 O 1S 1.99220 55 2S 0.90522 56 2PX 0.98208 57 2PY 0.87338 58 2PZ 1.09702 59 3S 0.96435 60 3PX 0.54815 61 3PY 0.42917 62 3PZ 0.69073 63 4XX 0.01946 64 4YY 0.01194 65 4ZZ -0.01144 66 4XY 0.00546 67 4XZ 0.00149 68 4YZ 0.00547 69 9 H 1S 0.45214 70 2S 0.07567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018566 0.423502 -0.018993 -0.012980 0.395506 -0.016864 2 N 0.423502 6.815712 0.318017 0.309069 -0.092379 0.003128 3 H -0.018993 0.318017 0.306698 -0.013379 -0.002177 -0.000020 4 H -0.012980 0.309069 -0.013379 0.289194 0.003368 -0.000087 5 N 0.395506 -0.092379 -0.002177 0.003368 6.863703 0.315419 6 H -0.016864 0.003128 -0.000020 -0.000087 0.315419 0.305471 7 H -0.011549 -0.001215 0.001751 -0.000067 0.310097 -0.014463 8 O 0.417774 -0.080818 0.002219 0.000892 -0.067455 -0.001368 9 H -0.013172 0.005347 -0.000127 -0.000097 -0.005210 0.003015 7 8 9 1 C -0.011549 0.417774 -0.013172 2 N -0.001215 -0.080818 0.005347 3 H 0.001751 0.002219 -0.000127 4 H -0.000067 0.000892 -0.000097 5 N 0.310097 -0.067455 -0.005210 6 H -0.014463 -0.001368 0.003015 7 H 0.303687 0.002059 0.000040 8 O 0.002059 7.993194 0.248194 9 H 0.000040 0.248194 0.289818 Mulliken charges: 1 1 C 0.818208 2 N -0.700365 3 H 0.406011 4 H 0.424087 5 N -0.720871 6 H 0.405771 7 H 0.409659 8 O -0.514692 9 H 0.472193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818208 2 N 0.129733 5 N 0.094558 8 O -0.042499 Electronic spatial extent (au): = 243.7100 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4235 Y= -1.7643 Z= 0.0358 Tot= 2.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1254 YY= -12.4585 ZZ= -24.2971 XY= -2.9112 XZ= 0.0353 YZ= 0.2308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8349 YY= 2.5018 ZZ= -9.3367 XY= -2.9112 XZ= 0.0353 YZ= 0.2308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7988 YYY= -6.1846 ZZZ= -0.0156 XYY= -6.0905 XXY= -1.0870 XXZ= -0.2061 XZZ= -0.3310 YZZ= 1.6426 YYZ= 0.3499 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7860 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= -1.8620 XXXZ= 0.8491 YYYX= -11.9259 YYYZ= 0.5857 ZZZX= 0.0360 ZZZY= 0.1255 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4369 YYXZ= -0.6606 ZZXY= -0.7666 N-N= 1.327897800266D+02 E-N=-7.847548140124D+02 KE= 2.234876038667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.429732 29.024687 2 O -14.601396 21.954351 3 O -14.591861 21.954106 4 O -10.585106 15.885609 5 O -1.339427 2.462544 6 O -1.187810 2.126068 7 O -1.130368 2.010430 8 O -0.895741 1.938688 9 O -0.835955 1.637980 10 O -0.798111 1.576492 11 O -0.735152 1.727756 12 O -0.721006 1.568532 13 O -0.684262 1.558150 14 O -0.626447 2.405293 15 O -0.545184 2.148182 16 O -0.502885 1.764935 17 V -0.194104 2.148891 18 V -0.159159 1.222102 19 V -0.107038 1.302251 20 V -0.100063 1.265258 21 V -0.086462 1.313558 22 V -0.040029 1.222298 23 V 0.021312 2.533551 24 V 0.113112 1.962265 25 V 0.194481 2.365456 26 V 0.328360 2.052391 27 V 0.332631 2.201460 28 V 0.340794 1.994353 29 V 0.355752 1.985633 30 V 0.438026 2.452452 31 V 0.480604 1.901116 32 V 0.495010 2.680649 33 V 0.528778 2.639431 34 V 0.566407 2.677323 35 V 0.647155 3.044188 36 V 0.656758 3.044250 37 V 0.669096 3.154476 38 V 0.698391 2.917304 39 V 0.734419 3.346088 40 V 0.751527 3.084318 41 V 0.885867 2.596552 42 V 0.966198 2.700407 43 V 1.033875 2.666508 44 V 1.073753 2.557865 45 V 1.104002 2.536853 46 V 1.143614 2.775654 47 V 1.262104 2.532933 48 V 1.410709 2.827541 49 V 1.424236 2.847184 50 V 1.487646 2.845973 51 V 1.504132 2.894648 52 V 1.553547 3.335319 53 V 1.620895 3.130494 54 V 1.801028 3.323690 55 V 1.830004 3.801613 56 V 1.914790 3.507532 57 V 2.053743 3.805298 58 V 2.082161 3.892804 59 V 2.212841 3.872379 60 V 2.252275 3.793862 61 V 2.292434 3.843750 62 V 2.341382 4.341264 63 V 2.364454 4.509874 64 V 2.514482 4.769978 65 V 2.785461 4.892398 66 V 2.843460 4.938025 67 V 3.550047 10.058632 68 V 3.616022 10.176869 69 V 3.770286 10.786946 70 V 4.025490 10.162433 Total kinetic energy from orbitals= 2.234876038667D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/54330/Gau-24356.EIn" output file "/scratch/webmo-13362/54330/Gau-24356.EOu" message file "/scratch/webmo-13362/54330/Gau-24356.EMs" fchk file "/scratch/webmo-13362/54330/Gau-24356.EFC" mat. el file "/scratch/webmo-13362/54330/Gau-24356.EUF" Writing Wrt12E file "/scratch/webmo-13362/54330/Gau-24356.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) O-protonated urea C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.58509 2 C 1 s Val( 2s) 0.73228 -0.31732 3 C 1 s Ryd( 3s) 0.00049 3.08642 4 C 1 s Ryd( 4s) 0.00014 0.84081 5 C 1 px Val( 2p) 0.85710 -0.22298 6 C 1 px Ryd( 3p) 0.00492 0.42609 7 C 1 py Val( 2p) 0.72879 -0.23035 8 C 1 py Ryd( 3p) 0.00636 0.49353 9 C 1 pz Val( 2p) 0.81051 -0.36681 10 C 1 pz Ryd( 3p) 0.00092 0.35194 11 C 1 dxy Ryd( 3d) 0.00237 2.26856 12 C 1 dxz Ryd( 3d) 0.00320 1.76361 13 C 1 dyz Ryd( 3d) 0.00293 1.77774 14 C 1 dx2y2 Ryd( 3d) 0.00228 2.26327 15 C 1 dz2 Ryd( 3d) 0.00053 2.09801 16 N 2 s Cor( 1s) 2.00000 -14.59182 17 N 2 s Val( 2s) 1.32718 -0.68880 18 N 2 s Ryd( 3s) 0.00027 1.24338 19 N 2 s Ryd( 4s) 0.00005 3.53085 20 N 2 px Val( 2p) 1.34023 -0.44412 21 N 2 px Ryd( 3p) 0.00227 0.65467 22 N 2 py Val( 2p) 1.44059 -0.46061 23 N 2 py Ryd( 3p) 0.00246 0.99177 24 N 2 pz Val( 2p) 1.67227 -0.47758 25 N 2 pz Ryd( 3p) 0.00205 0.50722 26 N 2 dxy Ryd( 3d) 0.00112 2.09412 27 N 2 dxz Ryd( 3d) 0.00079 1.60040 28 N 2 dyz Ryd( 3d) 0.00016 1.44671 29 N 2 dx2y2 Ryd( 3d) 0.00123 2.07263 30 N 2 dz2 Ryd( 3d) 0.00170 1.91366 31 H 3 s Val( 1s) 0.54053 -0.04980 32 H 3 s Ryd( 2s) 0.00029 0.37440 33 H 4 s Val( 1s) 0.52474 -0.03349 34 H 4 s Ryd( 2s) 0.00059 0.40066 35 N 5 s Cor( 1s) 2.00000 -14.60136 36 N 5 s Val( 2s) 1.32755 -0.69955 37 N 5 s Ryd( 3s) 0.00013 1.37885 38 N 5 s Ryd( 4s) 0.00004 3.40291 39 N 5 px Val( 2p) 1.36385 -0.45697 40 N 5 px Ryd( 3p) 0.00190 0.74166 41 N 5 py Val( 2p) 1.41771 -0.46785 42 N 5 py Ryd( 3p) 0.00213 0.89158 43 N 5 pz Val( 2p) 1.69396 -0.48832 44 N 5 pz Ryd( 3p) 0.00187 0.50192 45 N 5 dxy Ryd( 3d) 0.00134 2.07908 46 N 5 dxz Ryd( 3d) 0.00057 1.55613 47 N 5 dyz Ryd( 3d) 0.00030 1.47572 48 N 5 dx2y2 Ryd( 3d) 0.00095 2.07808 49 N 5 dz2 Ryd( 3d) 0.00171 1.89778 50 H 6 s Val( 1s) 0.53926 -0.05867 51 H 6 s Ryd( 2s) 0.00043 0.38088 52 H 7 s Val( 1s) 0.53622 -0.05483 53 H 7 s Ryd( 2s) 0.00043 0.37231 54 O 8 s Cor( 1s) 2.00000 -19.42970 55 O 8 s Val( 2s) 1.65108 -0.97699 56 O 8 s Ryd( 3s) 0.00021 2.19694 57 O 8 s Ryd( 4s) 0.00006 3.07683 58 O 8 px Val( 2p) 1.68254 -0.56073 59 O 8 px Ryd( 3p) 0.00108 1.07788 60 O 8 py Val( 2p) 1.48639 -0.54739 61 O 8 py Ryd( 3p) 0.00165 0.91118 62 O 8 pz Val( 2p) 1.80457 -0.55245 63 O 8 pz Ryd( 3p) 0.00079 0.73777 64 O 8 dxy Ryd( 3d) 0.00222 1.88292 65 O 8 dxz Ryd( 3d) 0.00127 1.49371 66 O 8 dyz Ryd( 3d) 0.00215 1.69311 67 O 8 dx2y2 Ryd( 3d) 0.00387 2.22993 68 O 8 dz2 Ryd( 3d) 0.00209 1.89878 69 H 9 s Val( 1s) 0.45786 -0.06539 70 H 9 s Ryd( 2s) 0.00045 0.44886 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.84718 2.00000 3.12869 0.02413 5.15282 N 2 -0.79237 2.00000 5.78027 0.01210 7.79237 H 3 0.45919 0.00000 0.54053 0.00029 0.54081 H 4 0.47468 0.00000 0.52474 0.00059 0.52532 N 5 -0.81403 2.00000 5.80308 0.01095 7.81403 H 6 0.46031 0.00000 0.53926 0.00043 0.53969 H 7 0.46335 0.00000 0.53622 0.00043 0.53665 O 8 -0.63999 2.00000 6.62459 0.01540 8.63999 H 9 0.54169 0.00000 0.45786 0.00045 0.45831 ==================================================================== * Total * 1.00000 8.00000 23.93523 0.06477 32.00000 Natural Population --------------------------------------------------------- Core 8.00000 (100.0000% of 8) Valence 23.93523 ( 99.7301% of 24) Natural Minimal Basis 31.93523 ( 99.7976% of 32) Natural Rydberg Basis 0.06477 ( 0.2024% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.73)2p( 2.40)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.33)2p( 4.45)3p( 0.01) H 3 1s( 0.54) H 4 1s( 0.52) N 5 [core]2s( 1.33)2p( 4.48)3p( 0.01) H 6 1s( 0.54) H 7 1s( 0.54) O 8 [core]2s( 1.65)2p( 4.97)3d( 0.01) H 9 1s( 0.46) 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 31.23762 0.76238 4 11 0 1 1 1 2 2 1.80 31.35044 0.64956 4 9 0 3 1 1 3 2 1.69 31.37362 0.62638 4 9 0 3 0 1 4 2 1.67 31.04943 0.95057 4 8 0 4 0 1 5 2 1.55 31.04943 0.95057 4 8 0 4 0 1 6 2 1.54 31.04943 0.95057 4 8 0 4 0 1 7 2 1.53 30.59649 1.40351 4 7 0 5 0 2 8 2 1.50 30.59649 1.40351 4 7 0 5 0 2 9 2 1.49 30.59649 1.40351 4 7 0 5 0 2 10 2 1.48 30.59649 1.40351 4 7 0 5 0 2 11 2 1.47 30.59649 1.40351 4 7 0 5 0 2 12 2 1.46 29.34965 2.65035 4 5 0 7 0 5 13 2 1.45 29.34965 2.65035 4 5 0 7 0 5 14 2 1.44 28.46900 3.53100 4 3 0 9 0 6 15 2 1.69 31.37362 0.62638 4 9 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 8.00000 (100.000% of 8) Valence Lewis 23.37363 ( 97.390% of 24) ================== ============================= Total Lewis 31.37362 ( 98.043% of 32) ----------------------------------------------------- Valence non-Lewis 0.59147 ( 1.848% of 32) Rydberg non-Lewis 0.03491 ( 0.109% of 32) ================== ============================= Total non-Lewis 0.62638 ( 1.957% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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) N 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 5 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 8 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. (1.69613) LP ( 1) N 5 s( 0.02%)p99.99( 99.93%)d 1.71( 0.04%) 0.0000 0.0157 0.0001 0.0001 -0.0312 0.0004 0.0319 -0.0012 0.9984 -0.0232 0.0002 0.0165 0.0121 -0.0006 -0.0010 6. (1.96582) LP ( 1) O 8 s( 42.44%)p 1.35( 57.44%)d 0.00( 0.11%) 0.0000 0.6515 0.0050 0.0018 0.5965 -0.0089 0.4671 0.0016 -0.0185 0.0003 -0.0317 0.0011 0.0014 -0.0049 0.0098 7. (1.80861) LP ( 2) O 8 s( 0.02%)p99.99( 99.79%)d 7.37( 0.18%) 0.0000 0.0157 0.0000 0.0001 -0.0516 0.0006 0.0046 0.0005 -0.9976 0.0075 0.0014 0.0253 0.0339 0.0013 -0.0028 8. (1.99844) BD ( 1) C 1- N 2 ( 21.43%) 0.4629* C 1 s( 0.02%)p99.99( 99.59%)d22.50( 0.39%) 0.0000 0.0132 0.0006 0.0004 0.0154 -0.0001 -0.0135 0.0008 0.9974 -0.0279 -0.0017 0.0570 -0.0255 -0.0013 -0.0003 ( 78.57%) 0.8864* N 2 s( 0.03%)p99.99( 99.91%)d 1.77( 0.06%) 0.0000 0.0178 0.0000 0.0001 -0.0238 -0.0001 -0.0166 0.0006 0.9990 -0.0165 0.0000 -0.0222 0.0083 0.0009 -0.0008 9. (1.99046) BD ( 2) C 1- N 2 ( 40.24%) 0.6344* C 1 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) 0.0000 0.5920 -0.0014 -0.0019 0.7375 0.0143 -0.3225 0.0035 -0.0234 0.0007 -0.0195 -0.0014 0.0005 0.0190 -0.0133 ( 59.76%) 0.7730* N 2 s( 38.36%)p 1.60( 61.51%)d 0.00( 0.13%) 0.0000 0.6193 -0.0068 0.0038 -0.7271 -0.0171 0.2925 0.0060 -0.0236 0.0003 -0.0194 0.0008 0.0000 0.0199 -0.0224 10. (1.99499) BD ( 1) C 1- N 5 ( 40.03%) 0.6327* C 1 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.09%) 0.0000 0.5970 0.0021 0.0014 -0.6708 -0.0121 -0.4388 -0.0070 -0.0034 0.0003 0.0253 -0.0003 0.0001 0.0112 -0.0134 ( 59.97%) 0.7744* N 5 s( 38.51%)p 1.59( 61.37%)d 0.00( 0.12%) 0.0000 0.6205 -0.0056 0.0031 0.6459 0.0122 0.4430 0.0103 -0.0037 0.0000 0.0252 -0.0002 -0.0006 0.0097 -0.0219 11. (1.99332) BD ( 1) C 1- O 8 ( 33.61%) 0.5797* C 1 s( 29.22%)p 2.42( 70.60%)d 0.01( 0.19%) 0.0000 0.5405 0.0013 0.0002 -0.0675 0.0092 0.8372 0.0191 0.0051 -0.0008 -0.0067 0.0004 -0.0002 -0.0380 -0.0193 ( 66.39%) 0.8148* O 8 s( 34.90%)p 1.86( 64.90%)d 0.01( 0.19%) 0.0000 0.5908 0.0000 -0.0052 -0.0136 0.0021 -0.8055 -0.0060 0.0062 -0.0002 0.0111 -0.0007 -0.0012 -0.0343 -0.0255 12. (1.98618) BD ( 1) N 2- H 3 ( 72.94%) 0.8541* N 2 s( 30.90%)p 2.23( 69.02%)d 0.00( 0.08%) 0.0000 0.5559 0.0017 -0.0020 0.1447 0.0268 -0.8174 -0.0058 -0.0200 -0.0002 -0.0023 0.0000 0.0019 -0.0208 -0.0198 ( 27.06%) 0.5202* H 3 s(100.00%) 1.0000 -0.0009 13. (1.98484) BD ( 1) N 2- H 4 ( 73.73%) 0.8587* N 2 s( 30.56%)p 2.27( 69.36%)d 0.00( 0.08%) 0.0000 0.5528 0.0039 -0.0015 0.6690 0.0196 0.4952 -0.0160 0.0143 0.0000 0.0202 0.0005 0.0007 -0.0004 -0.0196 ( 26.27%) 0.5125* H 4 s(100.00%) 1.0000 -0.0021 14. (1.98612) BD ( 1) N 5- H 6 ( 73.01%) 0.8545* N 5 s( 30.53%)p 2.27( 69.38%)d 0.00( 0.08%) 0.0000 0.5526 0.0032 -0.0012 -0.7606 -0.0189 0.3356 -0.0206 -0.0432 0.0000 -0.0180 0.0023 -0.0018 0.0101 -0.0200 ( 26.99%) 0.5195* H 6 s(100.00%) 1.0000 -0.0015 15. (1.98515) BD ( 1) N 5- H 7 ( 73.21%) 0.8556* N 5 s( 30.78%)p 2.25( 69.14%)d 0.00( 0.08%) 0.0000 0.5548 0.0016 -0.0017 0.0370 -0.0226 -0.8301 -0.0105 0.0189 0.0003 -0.0062 0.0003 -0.0007 -0.0195 -0.0200 ( 26.79%) 0.5176* H 7 s(100.00%) 1.0000 -0.0019 16. (1.98357) BD ( 1) O 8- H 9 ( 77.14%) 0.8783* O 8 s( 22.55%)p 3.42( 77.23%)d 0.01( 0.22%) 0.0000 0.4748 -0.0090 0.0021 -0.7990 0.0012 0.3610 0.0317 0.0505 0.0003 -0.0031 -0.0049 0.0000 0.0385 -0.0254 ( 22.86%) 0.4782* H 9 s(100.00%) 1.0000 -0.0022 ---------------- non-Lewis ---------------------------------------------------- 17. (0.48392) BD*( 1) C 1- N 2 ( 78.57%) 0.8864* C 1 s( 0.02%)p99.99( 99.59%)d22.50( 0.39%) 0.0000 0.0132 0.0006 0.0004 0.0154 -0.0001 -0.0135 0.0008 0.9974 -0.0279 -0.0017 0.0570 -0.0255 -0.0013 -0.0003 ( 21.43%) -0.4629* N 2 s( 0.03%)p99.99( 99.91%)d 1.77( 0.06%) 0.0000 0.0178 0.0000 0.0001 -0.0238 -0.0001 -0.0166 0.0006 0.9990 -0.0165 0.0000 -0.0222 0.0083 0.0009 -0.0008 18. (0.02601) BD*( 2) C 1- N 2 ( 59.76%) 0.7730* C 1 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) 0.0000 0.5920 -0.0014 -0.0019 0.7375 0.0143 -0.3225 0.0035 -0.0234 0.0007 -0.0195 -0.0014 0.0005 0.0190 -0.0133 ( 40.24%) -0.6344* N 2 s( 38.36%)p 1.60( 61.51%)d 0.00( 0.13%) 0.0000 0.6193 -0.0068 0.0038 -0.7271 -0.0171 0.2925 0.0060 -0.0236 0.0003 -0.0194 0.0008 0.0000 0.0199 -0.0224 19. (0.03034) BD*( 1) C 1- N 5 ( 59.97%) 0.7744* C 1 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.09%) 0.0000 0.5970 0.0021 0.0014 -0.6708 -0.0121 -0.4388 -0.0070 -0.0034 0.0003 0.0253 -0.0003 0.0001 0.0112 -0.0134 ( 40.03%) -0.6327* N 5 s( 38.51%)p 1.59( 61.37%)d 0.00( 0.12%) 0.0000 0.6205 -0.0056 0.0031 0.6459 0.0122 0.4430 0.0103 -0.0037 0.0000 0.0252 -0.0002 -0.0006 0.0097 -0.0219 20. (0.02631) BD*( 1) C 1- O 8 ( 66.39%) 0.8148* C 1 s( 29.22%)p 2.42( 70.60%)d 0.01( 0.19%) 0.0000 0.5405 0.0013 0.0002 -0.0675 0.0092 0.8372 0.0191 0.0051 -0.0008 -0.0067 0.0004 -0.0002 -0.0380 -0.0193 ( 33.61%) -0.5797* O 8 s( 34.90%)p 1.86( 64.90%)d 0.01( 0.19%) 0.0000 0.5908 0.0000 -0.0052 -0.0136 0.0021 -0.8055 -0.0060 0.0062 -0.0002 0.0111 -0.0007 -0.0012 -0.0343 -0.0255 21. (0.00427) BD*( 1) N 2- H 3 ( 27.06%) 0.5202* N 2 s( 30.90%)p 2.23( 69.02%)d 0.00( 0.08%) 0.0000 -0.5559 -0.0017 0.0020 -0.1447 -0.0268 0.8174 0.0058 0.0200 0.0002 0.0023 0.0000 -0.0019 0.0208 0.0198 ( 72.94%) -0.8541* H 3 s(100.00%) -1.0000 0.0009 22. (0.00454) BD*( 1) N 2- H 4 ( 26.27%) 0.5125* N 2 s( 30.56%)p 2.27( 69.36%)d 0.00( 0.08%) 0.0000 -0.5528 -0.0039 0.0015 -0.6690 -0.0196 -0.4952 0.0160 -0.0143 0.0000 -0.0202 -0.0005 -0.0007 0.0004 0.0196 ( 73.73%) -0.8587* H 4 s(100.00%) -1.0000 0.0021 23. (0.00438) BD*( 1) N 5- H 6 ( 26.99%) 0.5195* N 5 s( 30.53%)p 2.27( 69.38%)d 0.00( 0.08%) 0.0000 -0.5526 -0.0032 0.0012 0.7606 0.0189 -0.3356 0.0206 0.0432 0.0000 0.0180 -0.0023 0.0018 -0.0101 0.0200 ( 73.01%) -0.8545* H 6 s(100.00%) -1.0000 0.0015 24. (0.00608) BD*( 1) N 5- H 7 ( 26.79%) 0.5176* N 5 s( 30.78%)p 2.25( 69.14%)d 0.00( 0.08%) 0.0000 -0.5548 -0.0016 0.0017 -0.0370 0.0226 0.8301 0.0105 -0.0189 -0.0003 0.0062 -0.0003 0.0007 0.0195 0.0200 ( 73.21%) -0.8556* H 7 s(100.00%) -1.0000 0.0019 25. (0.00562) BD*( 1) O 8- H 9 ( 22.86%) 0.4782* O 8 s( 22.55%)p 3.42( 77.23%)d 0.01( 0.22%) 0.0000 -0.4748 0.0090 -0.0021 0.7990 -0.0012 -0.3610 -0.0317 -0.0505 -0.0003 0.0031 0.0049 0.0000 -0.0385 0.0254 ( 77.14%) -0.8783* H 9 s(100.00%) -1.0000 0.0022 26. (0.00835) RY ( 1) C 1 s( 2.52%)p37.33( 93.94%)d 1.41( 3.55%) 0.0000 0.0096 0.1435 0.0670 0.0217 -0.6007 0.0161 -0.7601 0.0028 0.0049 0.1574 -0.0341 0.0156 -0.0964 -0.0022 27. (0.00602) RY ( 2) C 1 s( 0.02%)p60.52( 1.12%)d99.99( 98.86%) 0.0000 0.0002 0.0135 0.0013 0.0008 -0.0467 -0.0016 -0.0060 -0.0600 0.0731 -0.0126 0.9408 -0.3184 -0.0437 -0.0030 28. (0.00327) RY ( 3) C 1 s( 0.46%)p99.99( 65.85%)d72.58( 33.68%) 0.0000 0.0007 0.0667 0.0138 0.0125 -0.6219 0.0106 0.5161 0.0013 -0.0718 0.2162 0.1399 0.4328 0.2881 0.0160 29. (0.00291) RY ( 4) C 1 s( 0.29%)p58.88( 17.05%)d99.99( 82.66%) 0.0000 0.0009 0.0528 0.0104 0.0046 -0.3183 0.0085 0.2462 -0.0018 0.0920 0.0696 -0.2921 -0.8300 0.2170 0.0193 30. (0.00176) RY ( 5) C 1 s( 1.46%)p 4.11( 6.01%)d63.25( 92.53%) 0.0000 -0.0034 0.0333 0.1162 0.0267 0.2381 -0.0024 0.0491 0.0003 0.0167 0.9364 -0.0033 -0.0477 -0.2114 -0.0371 31. (0.00096) RY ( 6) C 1 s( 2.45%)p 6.55( 16.03%)d33.34( 81.53%) 0.0000 0.0043 0.1008 0.1194 -0.0069 0.2808 0.0424 -0.2794 0.0006 0.0390 0.1297 0.0655 0.0435 0.8884 0.0557 32. (0.00033) RY ( 7) C 1 s( 96.83%)p 0.02( 1.50%)d 0.02( 1.67%) 0.0000 0.0003 0.9145 -0.3633 -0.0011 0.1066 -0.0053 0.0595 0.0000 -0.0035 -0.0291 -0.0057 0.0131 -0.0720 0.1025 33. (0.00003) RY ( 8) C 1 s( 74.93%)p 0.27( 20.03%)d 0.07( 5.05%) 34. (0.00000) RY ( 9) C 1 s( 18.27%)p 4.32( 78.87%)d 0.16( 2.86%) 35. (0.00000) RY (10) C 1 s( 2.86%)p 0.11( 0.30%)d33.91( 96.84%) 36. (0.00235) RY ( 1) N 2 s( 1.15%)p84.88( 97.32%)d 1.34( 1.54%) 0.0000 0.0038 0.1037 0.0265 0.0055 0.3356 0.0094 0.9273 -0.0005 -0.0228 -0.0960 0.0049 -0.0003 -0.0711 0.0327 37. (0.00130) RY ( 2) N 2 s( 0.01%)p 1.00( 93.81%)d 0.07( 6.18%) 0.0000 0.0003 0.0090 0.0027 0.0002 0.0066 0.0003 0.0187 0.0101 0.9683 -0.0169 -0.2362 0.0742 -0.0139 0.0025 38. (0.00025) RY ( 3) N 2 s( 65.16%)p 0.08( 5.31%)d 0.45( 29.53%) 0.0000 -0.0012 0.7911 0.1607 -0.0024 0.1912 -0.0080 -0.1282 -0.0004 0.0010 -0.0472 -0.0087 -0.0399 0.5359 0.0647 39. (0.00006) RY ( 4) N 2 s( 14.92%)p 3.99( 59.53%)d 1.71( 25.55%) 40. (0.00006) RY ( 5) N 2 s( 0.63%)p 4.55( 2.89%)d99.99( 96.48%) 41. (0.00002) RY ( 6) N 2 s( 31.96%)p 0.06( 1.93%)d 2.07( 66.11%) 42. (0.00001) RY ( 7) N 2 s( 34.34%)p 0.23( 7.79%)d 1.69( 57.88%) 43. (0.00000) RY ( 8) N 2 s( 0.19%)p31.20( 5.95%)d99.99( 93.86%) 44. (0.00000) RY ( 9) N 2 s( 30.29%)p 0.66( 20.12%)d 1.64( 49.59%) 45. (0.00000) RY (10) N 2 s( 21.50%)p 0.26( 5.56%)d 3.39( 72.94%) 46. (0.00029) RY ( 1) H 3 s(100.00%) 0.0009 1.0000 47. (0.00059) RY ( 1) H 4 s(100.00%) 0.0021 1.0000 48. (0.00170) RY ( 1) N 5 s( 0.25%)p99.99( 98.43%)d 5.30( 1.32%) 0.0000 -0.0021 0.0498 -0.0009 0.0100 0.5016 -0.0054 -0.8485 -0.0027 -0.1124 -0.0505 -0.0239 -0.0104 0.0980 -0.0190 49. (0.00105) RY ( 2) N 5 s( 0.01%)p 1.00( 90.86%)d 0.10( 9.13%) 0.0000 0.0005 0.0049 0.0066 -0.0016 -0.0494 0.0002 0.1011 -0.0159 -0.9464 0.0153 -0.2787 -0.1115 -0.0317 0.0040 50. (0.00017) RY ( 3) N 5 s( 33.08%)p 0.18( 5.92%)d 1.84( 60.99%) 0.0000 0.0063 0.5448 0.1843 0.0014 0.1292 -0.0192 0.2052 0.0010 -0.0064 -0.1485 -0.0201 0.0326 0.7640 0.0517 51. (0.00006) RY ( 4) N 5 s( 23.37%)p 0.03( 0.62%)d 3.25( 76.01%) 52. (0.00005) RY ( 5) N 5 s( 44.39%)p 0.04( 1.79%)d 1.21( 53.82%) 53. (0.00002) RY ( 6) N 5 s( 7.07%)p 4.51( 31.88%)d 8.64( 61.05%) 54. (0.00001) RY ( 7) N 5 s( 56.15%)p 0.22( 12.63%)d 0.56( 31.22%) 55. (0.00000) RY ( 8) N 5 s( 10.87%)p 3.17( 34.48%)d 5.03( 54.65%) 56. (0.00000) RY ( 9) N 5 s( 1.55%)p 5.83( 9.01%)d57.85( 89.44%) 57. (0.00000) RY (10) N 5 s( 23.42%)p 0.62( 14.54%)d 2.65( 62.04%) 58. (0.00043) RY ( 1) H 6 s(100.00%) 0.0015 1.0000 59. (0.00043) RY ( 1) H 7 s(100.00%) 0.0019 1.0000 60. (0.00102) RY ( 1) O 8 s( 3.90%)p23.87( 93.19%)d 0.74( 2.91%) 0.0000 0.0020 0.1931 0.0420 -0.0119 -0.9418 0.0029 -0.1949 0.0000 -0.0821 0.1628 -0.0043 0.0176 -0.0323 0.0346 61. (0.00076) RY ( 2) O 8 s( 0.13%)p99.99( 90.20%)d73.24( 9.67%) 0.0000 0.0010 0.0360 0.0048 -0.0014 -0.0673 0.0012 -0.0353 -0.0001 0.9467 0.0343 0.1022 -0.2917 -0.0013 0.0056 62. (0.00007) RY ( 3) O 8 s( 3.83%)p 4.69( 17.98%)d20.39( 78.19%) 63. (0.00006) RY ( 4) O 8 s( 4.44%)p10.33( 45.86%)d11.20( 49.70%) 64. (0.00003) RY ( 5) O 8 s( 33.01%)p 0.44( 14.50%)d 1.59( 52.49%) 65. (0.00001) RY ( 6) O 8 s( 32.64%)p 0.76( 24.87%)d 1.30( 42.49%) 66. (0.00001) RY ( 7) O 8 s( 15.18%)p 0.13( 1.94%)d 5.46( 82.88%) 67. (0.00000) RY ( 8) O 8 s( 47.03%)p 0.02( 1.04%)d 1.10( 51.93%) 68. (0.00000) RY ( 9) O 8 s( 53.34%)p 0.07( 3.64%)d 0.81( 43.02%) 69. (0.00000) RY (10) O 8 s( 6.57%)p 1.13( 7.42%)d13.10( 86.01%) 70. (0.00045) RY ( 1) H 9 s(100.00%) 0.0022 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 5 -- -- 2.6 125.4 -- -- -- -- 6. LP ( 1) O 8 -- -- 91.3 36.1 -- -- -- -- 7. LP ( 2) O 8 -- -- 176.6 182.9 -- -- -- -- 8. BD ( 1) C 1- N 2 89.9 337.0 3.8 330.0 86.1 2.2 196.8 88.4 9. BD ( 2) C 1- N 2 89.9 337.0 91.6 336.7 1.7 91.5 157.7 1.6 11. BD ( 1) C 1- O 8 90.3 91.7 89.7 94.4 2.7 89.6 269.1 2.6 16. BD ( 1) O 8- H 9 87.0 156.9 86.7 155.7 1.3 -- -- -- 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. N 2:- C 1-: N 5 51.4/48.6 4.1785 8 5 8 9 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 5 17. BD*( 1) C 1- N 2 97.71 0.23 0.133 5. LP ( 1) N 5 27. RY ( 2) C 1 1.51 2.23 0.052 5. LP ( 1) N 5 28. RY ( 3) C 1 0.63 1.46 0.027 5. LP ( 1) N 5 29. RY ( 4) C 1 1.74 2.07 0.054 5. LP ( 1) N 5 49. RY ( 2) N 5 1.19 1.07 0.032 5. LP ( 1) N 5 56. RY ( 9) N 5 0.59 2.09 0.031 6. LP ( 1) O 8 18. BD*( 2) C 1- N 2 2.19 1.02 0.042 6. LP ( 1) O 8 19. BD*( 1) C 1- N 5 9.19 1.01 0.086 6. LP ( 1) O 8 26. RY ( 1) C 1 3.57 1.29 0.061 7. LP ( 2) O 8 17. BD*( 1) C 1- N 2 67.37 0.29 0.125 7. LP ( 2) O 8 27. RY ( 2) C 1 0.68 2.29 0.035 7. LP ( 2) O 8 28. RY ( 3) C 1 0.82 1.53 0.032 7. LP ( 2) O 8 29. RY ( 4) C 1 2.02 2.14 0.059 7. LP ( 2) O 8 34. RY ( 9) C 1 0.54 0.99 0.021 8. BD ( 1) C 1- N 2 17. BD*( 1) C 1- N 2 6.01 0.32 0.039 8. BD ( 1) C 1- N 2 49. RY ( 2) N 5 0.64 1.16 0.024 9. BD ( 2) C 1- N 2 19. BD*( 1) C 1- N 5 0.78 1.28 0.028 9. BD ( 2) C 1- N 2 23. BD*( 1) N 5- H 6 1.61 1.25 0.040 9. BD ( 2) C 1- N 2 25. BD*( 1) O 8- H 9 2.03 1.20 0.044 9. BD ( 2) C 1- N 2 48. RY ( 1) N 5 0.72 2.06 0.034 10. BD ( 1) C 1- N 5 18. BD*( 2) C 1- N 2 0.85 1.30 0.030 10. BD ( 1) C 1- N 5 22. BD*( 1) N 2- H 4 1.57 1.28 0.040 10. BD ( 1) C 1- N 5 36. RY ( 1) N 2 0.84 2.09 0.037 11. BD ( 1) C 1- O 8 21. BD*( 1) N 2- H 3 1.65 1.35 0.042 11. BD ( 1) C 1- O 8 24. BD*( 1) N 5- H 7 1.47 1.35 0.040 12. BD ( 1) N 2- H 3 20. BD*( 1) C 1- O 8 4.90 1.02 0.063 12. BD ( 1) N 2- H 3 26. RY ( 1) C 1 0.99 1.40 0.033 13. BD ( 1) N 2- H 4 19. BD*( 1) C 1- N 5 6.03 1.11 0.073 13. BD ( 1) N 2- H 4 20. BD*( 1) C 1- O 8 1.63 1.01 0.036 13. BD ( 1) N 2- H 4 28. RY ( 3) C 1 0.82 1.81 0.034 14. BD ( 1) N 5- H 6 18. BD*( 2) C 1- N 2 5.43 1.14 0.070 14. BD ( 1) N 5- H 6 20. BD*( 1) C 1- O 8 1.07 1.03 0.030 14. BD ( 1) N 5- H 6 26. RY ( 1) C 1 0.87 1.41 0.031 15. BD ( 1) N 5- H 7 20. BD*( 1) C 1- O 8 6.09 1.03 0.071 15. BD ( 1) N 5- H 7 28. RY ( 3) C 1 0.71 1.83 0.032 16. BD ( 1) O 8- H 9 18. BD*( 2) C 1- N 2 5.93 1.22 0.076 16. BD ( 1) O 8- H 9 19. BD*( 1) C 1- N 5 0.92 1.21 0.030 16. BD ( 1) O 8- H 9 26. RY ( 1) C 1 0.93 1.49 0.033 16. BD ( 1) O 8- H 9 30. RY ( 5) C 1 0.67 3.07 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH5N2O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.58509 2. CR ( 1) N 2 2.00000 -14.59182 3. CR ( 1) N 5 2.00000 -14.60136 4. CR ( 1) O 8 2.00000 -19.42970 5. LP ( 1) N 5 1.69613 -0.48927 17(v),29(v),27(v),49(g) 28(v),56(g) 6. LP ( 1) O 8 1.96582 -0.73664 19(v),26(v),18(v) 7. LP ( 2) O 8 1.80861 -0.55473 17(v),29(v),28(v),27(v) 34(v) 8. BD ( 1) C 1- N 2 1.99844 -0.57758 17(g),49(v) 9. BD ( 2) C 1- N 2 1.99046 -1.00729 25(v),23(v),19(g),48(v) 10. BD ( 1) C 1- N 5 1.99499 -1.01478 22(v),18(g),36(v) 11. BD ( 1) C 1- O 8 1.99332 -1.10084 21(v),24(v) 12. BD ( 1) N 2- H 3 1.98618 -0.85152 20(v),26(v) 13. BD ( 1) N 2- H 4 1.98484 -0.83971 19(v),20(v),28(v) 14. BD ( 1) N 5- H 6 1.98612 -0.85822 18(v),20(v),26(v) 15. BD ( 1) N 5- H 7 1.98515 -0.85654 20(v),28(v) 16. BD ( 1) O 8- H 9 1.98357 -0.93569 18(v),26(v),19(v),30(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- N 2 0.48392 -0.26189 18. BD*( 2) C 1- N 2 0.02601 0.28589 19. BD*( 1) C 1- N 5 0.03034 0.27123 20. BD*( 1) C 1- O 8 0.02631 0.16976 21. BD*( 1) N 2- H 3 0.00427 0.25260 22. BD*( 1) N 2- H 4 0.00454 0.26124 23. BD*( 1) N 5- H 6 0.00438 0.24273 24. BD*( 1) N 5- H 7 0.00608 0.24446 25. BD*( 1) O 8- H 9 0.00562 0.19730 26. RY ( 1) C 1 0.00835 0.55317 27. RY ( 2) C 1 0.00602 1.73801 28. RY ( 3) C 1 0.00327 0.97281 29. RY ( 4) C 1 0.00291 1.58481 30. RY ( 5) C 1 0.00176 2.13761 31. RY ( 6) C 1 0.00096 1.90897 32. RY ( 7) C 1 0.00033 3.26385 33. RY ( 8) C 1 0.00003 0.63492 34. RY ( 9) C 1 0.00000 0.43911 35. RY (10) C 1 0.00000 2.10278 36. RY ( 1) N 2 0.00235 1.07765 37. RY ( 2) N 2 0.00130 0.54429 38. RY ( 3) N 2 0.00025 1.59339 39. RY ( 4) N 2 0.00006 1.19591 40. RY ( 5) N 2 0.00006 1.41095 41. RY ( 6) N 2 0.00002 2.26777 42. RY ( 7) N 2 0.00001 2.05274 43. RY ( 8) N 2 0.00000 1.61106 44. RY ( 9) N 2 0.00000 2.16660 45. RY (10) N 2 0.00000 2.12230 46. RY ( 1) H 3 0.00029 0.37381 47. RY ( 1) H 4 0.00059 0.39931 48. RY ( 1) N 5 0.00170 1.05321 49. RY ( 2) N 5 0.00105 0.57774 50. RY ( 3) N 5 0.00017 1.63148 51. RY ( 4) N 5 0.00006 1.50734 52. RY ( 5) N 5 0.00005 1.54926 53. RY ( 6) N 5 0.00002 1.84933 54. RY ( 7) N 5 0.00001 2.40287 55. RY ( 8) N 5 0.00000 1.64194 56. RY ( 9) N 5 0.00000 1.59646 57. RY (10) N 5 0.00000 2.18295 58. RY ( 1) H 6 0.00043 0.37992 59. RY ( 1) H 7 0.00043 0.37106 60. RY ( 1) O 8 0.00102 1.01646 61. RY ( 2) O 8 0.00076 0.77785 62. RY ( 3) O 8 0.00007 1.40008 63. RY ( 4) O 8 0.00006 1.34879 64. RY ( 5) O 8 0.00003 2.06759 65. RY ( 6) O 8 0.00001 2.24867 66. RY ( 7) O 8 0.00001 1.65149 67. RY ( 8) O 8 0.00000 3.04701 68. RY ( 9) O 8 0.00000 1.91277 69. RY (10) O 8 0.00000 1.73024 70. RY ( 1) H 9 0.00045 0.44739 ------------------------------- Total Lewis 31.37362 ( 98.0426%) Valence non-Lewis 0.59147 ( 1.8483%) Rydberg non-Lewis 0.03491 ( 0.1091%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 5 1 8 2 END BOND D 1 2 S 1 5 S 1 8 S 2 3 S 2 4 S 5 6 S 5 7 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1336623 words of 99973109 available 18 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 45 bonding pattern(s); 4 were retained Delocalization list threshold set to 2.50 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.06 kcal/mol for reference 3 Delocalization list threshold set to 1.23 kcal/mol for reference 4 Reference 1: rho*=0.95057, f(w)=0.97516 converged after 22 iterations Reference 2: rho*=0.62638, f(w)=0.96964 converged after 37 iterations Reference 3: rho*=0.64911, f(w)=0.96993 converged after 39 iterations Reference 4: rho*=0.76029, f(w)=0.97325 converged after 33 iterations Multi-ref( 4): D(W)=0.06098, F(W)=0.17183 converged after 225 iterations 1 reference structure has low weight (<35.0% of 30.2%); discarded Multi-ref( 3): D(W)=0.06098, F(W)=0.17183 converged after 226 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 0.43903 0.62638 0.07252 0.96964 0.97692 0.97692 3 0.40594 0.64911 0.07570 0.96993 0.97680 0.97680 4 0.15503 0.76029 0.09115 0.97325 0.98007 0.98007 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 1 0 2. N 2 0 1 1 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 5. N 1 0 0 0 1 1 1 0 0 6. H 0 0 0 0 1 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 8. O 1 0 0 0 0 0 0 2 1 9. H 0 0 0 0 0 0 0 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 39.75 2* 36.83 ( C 1- N 2), C 1- N 5, N 2, ( N 5) 3*(2) 18.38 ( C 1- N 2), C 1- O 8, N 2, ( O 8) 4 0.52 ( C 1- N 5), C 1- O 8, N 5, ( O 8) 5 0.30 ( C 1- N 2), C 1- O 8, ( O 8- H 9), N 2 6 0.29 ( C 1- N 2), ( C 1- N 2), C 1- N 5, C 1- O 8, ( O 8- H 9), N 2, N 2, ( N 5) 7 0.26 C 1- N 5, ( C 1- O 8), ( N 5- H 7), O 8 8 0.26 ( N 2- H 4), N 2 9 0.25 ( C 1- N 2), C 1- N 5, C 1- N 5, ( C 1- O 8), ( N 5- H 7), N 2, ( N 5), O 8 10 0.24 C 1- N 2, ( C 1- O 8), ( N 2- H 3), O 8 11 0.23 C 1- N 5, ( C 1- O 8), ( N 2- H 3), N 2, ( N 5), O 8 12 0.21 C 1- N 2, ( C 1- N 5), ( N 2- H 4), N 5 13 0.21 ( C 1- N 2), ( C 1- N 5), C 1- O 8, C 1- O 8, N 2, N 5, ( O 8), ( O 8) 14 0.17 ( C 1- N 2), ( C 1- N 2), C 1- N 5, C 1- N 5, ( N 5- H 6), N 2, N 2, ( N 5) 15 0.16 ( C 1- N 2), C 1- N 5, ( N 5- H 6), N 2 16 0.12 ( C 1- N 2), C 1- O 8, ( O 8- H 9), H 9 17 0.12 ( C 1- N 2), ( C 1- N 2), C 1- N 5, C 1- O 8, N 2, N 2, ( N 5), ( O 8) 18 0.11 ( C 1- N 2), ( C 1- N 2), C 1- N 5, C 1- O 8, ( O 8- H 9), N 2, ( N 5), H 9 19 0.11 C 1- N 5, ( C 1- O 8), ( N 5- H 7), H 7 20 0.10 C 1- N 2, ( C 1- N 5), ( N 2- H 4), H 4 21 0.10 ( C 1- N 2), ( C 1- N 2), C 1- O 8, C 1- O 8, ( O 8- H 9), N 2, N 2, ( O 8) 22 0.10 ( C 1- N 2), C 1- N 5, C 1- N 5, ( C 1- O 8), ( N 5- H 7), N 2, ( N 5), H 7 23 0.10 ( N 2- H 4), N 2, H 4, ( N 5) 24-41 1.07 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.4191 0.0000 0.0000 1.3883 0.0000 0.0000 1.1925 0.0000 c --- 0.9422 0.0000 0.0000 0.9171 0.0000 0.0000 0.6949 0.0000 i --- 0.4770 0.0000 0.0000 0.4712 0.0000 0.0000 0.4976 0.0000 2. N t 1.4191 0.5918 0.9929 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9422 --- 0.5373 0.5208 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4770 --- 0.4556 0.4705 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9929 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5373 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4556 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9914 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5208 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4705 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. N t 1.3883 0.0000 0.0000 0.0000 0.6254 0.9924 0.9915 0.0000 0.0000 c 0.9171 0.0000 0.0000 0.0000 --- 0.5357 0.5312 0.0000 0.0000 i 0.4712 0.0000 0.0000 0.0000 --- 0.4567 0.4603 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9924 0.0020 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5357 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4567 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9915 0.0000 0.0025 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5312 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4603 0.0000 --- 0.0000 0.0000 8. O t 1.1925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8131 0.9904 c 0.6949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.4529 i 0.4976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.5375 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 0.0027 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4529 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5375 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.5542 1.4458 2. N 3.4034 2.0004 1.4031 3. H 0.9929 0.5373 0.4556 4. H 0.9914 0.5208 0.4705 5. N 3.3721 1.9839 1.3882 6. H 0.9924 0.5357 0.4567 7. H 0.9915 0.5312 0.4603 8. O 2.1829 1.1478 1.0351 9. H 0.9904 0.4529 0.5375 $NRTSTR STR ! Wgt = 39.75% LONE 5 1 8 2 END BOND D 1 2 S 1 5 S 1 8 S 2 3 S 2 4 S 5 6 S 5 7 S 8 9 END END STR ! Wgt = 36.83% LONE 2 1 8 2 END BOND S 1 2 D 1 5 S 1 8 S 2 3 S 2 4 S 5 6 S 5 7 S 8 9 END END STR ! Wgt = 18.38% LONE 2 1 5 1 8 1 END BOND S 1 2 S 1 5 D 1 8 S 2 3 S 2 4 S 5 6 S 5 7 S 8 9 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-13362/54330/Gau-24356.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH5ON2(+1) O-protonated urea C1 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= -225.607960605 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) O-protonated urea C1\\1,1\C\N,1,1.322433336\H,2,1.01 1709111,1,122.8664948\H,2,1.014016995,1,118.9820602,3,179.0438703,0\N, 1,1.329373509,2,122.8163384,3,2.3253408,0\H,5,1.01238676,1,122.008729, 2,-177.0545333,0\H,5,1.013229012,1,121.6320183,2,1.14362908,0\O,1,1.31 4218388,2,114.7355406,3,-177.6732278,0\H,8,0.973572258,1,114.7476742,2 ,-176.5980408,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-225.6079606\RM SD=3.817e-09\Dipole=0.8566598,-0.0454154,-0.2443596\Quadrupole=0.79702 41,-6.9435842,6.1465601,-0.1113583,0.3469364,0.0470744\PG=C01 [X(C1H5N 2O1)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 29.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:47:33 2017.