Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609277/Gau-11065.inp" -scrdir="/scratch/webmo-5066/609277/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11066. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- CON2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 N 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.20718 B2 1.40047 B3 1.275 A1 76.22736 A2 120. D1 180. 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 1.207184 3 7 0 1.360202 0.000000 0.333409 4 8 0 -1.104182 0.000000 -0.637500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.207184 0.000000 3 N 1.400468 1.616673 0.000000 4 O 1.275000 2.149902 2.648746 0.000000 Stoichiometry CN2O Framework group CS[SG(CN2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.204487 0.000000 2 7 0 -0.145048 -0.993951 -0.000000 3 7 0 1.310288 -0.289940 -0.000000 4 8 0 -1.019585 0.970040 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 31.6877799 9.0930361 7.0655312 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 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 95.2136312567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 60 RedAO= T EigKep= 2.76D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2565346. 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. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -222.602639873 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16783 -14.51539 -14.50205 -10.36452 -1.16332 Alpha occ. eigenvalues -- -1.02011 -0.80335 -0.56062 -0.52721 -0.48965 Alpha occ. eigenvalues -- -0.45463 -0.40824 -0.33023 -0.29134 Alpha virt. eigenvalues -- -0.22203 -0.06141 0.00847 0.07076 0.30086 Alpha virt. eigenvalues -- 0.36275 0.48465 0.49286 0.53948 0.58578 Alpha virt. eigenvalues -- 0.62185 0.67107 0.67180 0.67428 0.70831 Alpha virt. eigenvalues -- 0.79264 0.90149 0.97969 0.99683 1.12210 Alpha virt. eigenvalues -- 1.22289 1.22962 1.36122 1.40006 1.50253 Alpha virt. eigenvalues -- 1.55348 1.74698 1.78498 1.78933 1.85937 Alpha virt. eigenvalues -- 1.92106 1.95748 1.99468 2.15494 2.23901 Alpha virt. eigenvalues -- 2.40653 2.53584 2.62708 2.66823 2.73292 Alpha virt. eigenvalues -- 2.92845 3.03272 3.45364 3.71171 4.11010 Alpha virt. eigenvalues -- 4.40532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16783 -14.51539 -14.50205 -10.36452 -1.16332 1 1 C 1S -0.00005 0.00001 0.00006 0.99265 -0.14358 2 2S 0.00046 0.00055 0.00034 0.04904 0.28286 3 2PX -0.00017 0.00018 0.00008 0.00042 0.02909 4 2PY 0.00007 -0.00006 0.00050 -0.00137 -0.14585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00213 -0.00049 -0.00135 -0.00698 0.01150 7 3PX 0.00498 -0.00054 0.00072 -0.00438 0.02451 8 3PY -0.00300 0.00014 0.00040 0.00368 0.00582 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00063 -0.00055 -0.00001 -0.00897 -0.00339 11 4YY -0.00037 -0.00026 -0.00121 -0.00852 0.00927 12 4ZZ -0.00013 -0.00002 0.00005 -0.01014 -0.02163 13 4XY 0.00044 0.00035 0.00001 -0.00089 -0.01318 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 N 1S -0.00002 0.00348 0.99280 -0.00050 -0.13474 17 2S -0.00006 0.00022 0.03457 -0.00034 0.28196 18 2PX 0.00005 0.00019 0.00086 -0.00012 0.07003 19 2PY -0.00001 0.00008 0.00199 -0.00041 0.16150 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00006 -0.00022 0.00423 0.00225 0.22289 22 3PX -0.00042 0.00002 -0.00032 0.00015 0.01540 23 3PY 0.00017 -0.00006 0.00027 -0.00021 0.05153 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00014 -0.00821 -0.00030 -0.00134 26 4YY -0.00008 -0.00001 -0.00724 -0.00044 0.01079 27 4ZZ -0.00012 0.00004 -0.00823 -0.00004 -0.01203 28 4XY 0.00007 0.00011 0.00016 -0.00018 0.01340 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 0.00008 0.99292 -0.00347 -0.00022 -0.09483 32 2S 0.00021 0.03392 -0.00002 -0.00033 0.20699 33 2PX -0.00012 -0.00160 -0.00015 0.00047 -0.13162 34 2PY 0.00005 0.00021 -0.00008 -0.00017 -0.00074 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00338 0.00337 -0.00055 0.00476 0.14039 37 3PX 0.00105 0.00028 0.00015 -0.00099 -0.03837 38 3PY -0.00033 0.00009 -0.00007 0.00045 0.00364 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00036 -0.00763 0.00018 -0.00109 0.01835 41 4YY 0.00021 -0.00789 0.00006 -0.00030 -0.00684 42 4ZZ 0.00012 -0.00792 0.00009 -0.00014 -0.00842 43 4XY -0.00009 -0.00014 0.00011 0.00028 0.00234 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 O 1S 0.99271 0.00002 -0.00003 0.00003 -0.05504 47 2S 0.02524 0.00007 -0.00016 0.00070 0.11446 48 2PX 0.00092 0.00010 0.00001 -0.00006 0.04014 49 2PY -0.00055 -0.00009 0.00004 0.00003 -0.03984 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01577 -0.00022 0.00089 -0.00496 0.13213 52 3PX 0.00159 0.00013 0.00031 -0.00182 0.02752 53 3PY -0.00142 -0.00008 -0.00022 0.00128 -0.02504 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00801 0.00018 0.00009 0.00007 0.00165 56 4YY -0.00808 0.00014 -0.00016 0.00031 -0.00089 57 4ZZ -0.00829 0.00001 -0.00014 0.00059 -0.00446 58 4XY -0.00029 -0.00016 -0.00005 0.00032 -0.00737 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.02011 -0.80335 -0.56062 -0.52721 -0.48965 1 1 C 1S -0.04926 -0.00233 0.12363 0.00000 -0.02638 2 2S 0.09254 0.00487 -0.29629 0.00000 0.04678 3 2PX -0.20306 0.19338 -0.06043 0.00000 -0.23724 4 2PY 0.18083 0.19902 0.03195 0.00000 0.15842 5 2PZ 0.00000 0.00000 0.00000 0.37851 0.00000 6 3S 0.07000 0.02544 -0.29299 0.00000 0.10428 7 3PX 0.05528 -0.02289 -0.07180 0.00000 -0.02852 8 3PY -0.03926 0.01225 0.04874 0.00000 0.00387 9 3PZ 0.00000 0.00000 0.00000 0.15379 0.00000 10 4XX 0.00783 0.03316 0.00607 0.00000 0.00687 11 4YY -0.00866 -0.02448 0.01842 0.00000 -0.01106 12 4ZZ -0.00858 0.00017 0.00842 0.00000 -0.00109 13 4XY -0.01433 -0.02478 -0.00548 0.00000 0.02019 14 4XZ 0.00000 0.00000 0.00000 0.00583 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02589 0.00000 16 2 N 1S 0.03969 0.13577 -0.08996 0.00000 -0.02879 17 2S -0.08169 -0.29896 0.18955 0.00000 0.05782 18 2PX -0.06809 0.09359 0.07455 0.00000 -0.27112 19 2PY -0.02238 -0.11052 -0.31307 0.00000 -0.09374 20 2PZ 0.00000 0.00000 0.00000 0.35961 0.00000 21 3S -0.08755 -0.35460 0.38577 0.00000 0.10640 22 3PX -0.02705 0.01802 0.05264 0.00000 -0.13114 23 3PY -0.00995 -0.05091 -0.10651 0.00000 -0.04760 24 3PZ 0.00000 0.00000 0.00000 0.18949 0.00000 25 4XX -0.00499 0.01897 0.01275 0.00000 -0.01270 26 4YY 0.00481 -0.00144 -0.03832 0.00000 -0.00392 27 4ZZ 0.00321 0.00663 -0.00030 0.00000 0.00286 28 4XY -0.01113 0.00739 -0.00296 0.00000 -0.02429 29 4XZ 0.00000 0.00000 0.00000 0.01649 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03254 0.00000 31 3 N 1S 0.06055 -0.16323 -0.06460 0.00000 -0.07675 32 2S -0.13132 0.36545 0.13317 0.00000 0.16161 33 2PX 0.06887 -0.05010 0.15122 0.00000 0.32447 34 2PY 0.00720 0.08361 -0.23228 0.00000 0.06183 35 2PZ 0.00000 0.00000 0.00000 0.26734 0.00000 36 3S -0.15732 0.45262 0.28334 0.00000 0.29015 37 3PX 0.03728 -0.05851 0.03702 0.00000 0.15356 38 3PY -0.00577 0.03577 -0.10266 0.00000 0.03562 39 3PZ 0.00000 0.00000 0.00000 0.14805 0.00000 40 4XX -0.00689 -0.00710 -0.01758 0.00000 -0.03021 41 4YY 0.00605 -0.00756 -0.00168 0.00000 0.00106 42 4ZZ 0.00462 -0.00898 -0.00178 0.00000 0.00182 43 4XY -0.00359 -0.00918 0.02499 0.00000 -0.00743 44 4XZ 0.00000 0.00000 0.00000 -0.03049 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00058 0.00000 46 4 O 1S -0.19135 -0.03701 -0.06998 0.00000 0.07930 47 2S 0.41538 0.08662 0.16063 0.00000 -0.16982 48 2PX 0.11492 0.02717 -0.13281 0.00000 0.21633 49 2PY -0.08496 0.03717 0.09105 0.00000 -0.22199 50 2PZ 0.00000 0.00000 0.00000 0.17342 0.00000 51 3S 0.43555 0.07440 0.21581 0.00000 -0.31716 52 3PX 0.04799 0.01223 -0.07359 0.00000 0.10119 53 3PY -0.03851 0.02276 0.04778 0.00000 -0.11117 54 3PZ 0.00000 0.00000 0.00000 0.08738 0.00000 55 4XX 0.00163 0.00399 -0.01075 0.00000 0.01416 56 4YY -0.00542 -0.00735 -0.00507 0.00000 0.01229 57 4ZZ -0.00889 0.00069 0.00222 0.00000 0.00012 58 4XY -0.01063 0.00395 0.00933 0.00000 -0.01208 59 4XZ 0.00000 0.00000 0.00000 0.01284 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01045 0.00000 11 12 13 14 15 O O O O V Eigenvalues -- -0.45463 -0.40824 -0.33023 -0.29134 -0.22203 1 1 C 1S 0.03358 0.01899 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-0.00000 46 4 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 -0.00000 0.00000 -0.00000 48 2PX 0.00002 0.00000 0.00001 -0.00000 0.00000 49 2PY 0.00001 -0.00000 0.00005 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 3S -0.00006 -0.00003 -0.00021 0.00000 -0.00000 52 3PX 0.00027 -0.00002 0.00000 -0.00000 0.00000 53 3PY -0.00013 -0.00003 0.00018 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00016 0.00011 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00000 0.00002 0.00000 0.00000 57 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00003 -0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 3 N 1S 2.07922 32 2S -0.03751 0.52187 33 2PX 0.00000 0.00000 0.49782 34 2PY 0.00000 0.00000 0.00000 0.52340 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35541 36 3S -0.05258 0.53113 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13207 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14906 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12686 40 4XX -0.00043 -0.00935 0.00000 0.00000 0.00000 41 4YY -0.00048 -0.00914 0.00000 0.00000 0.00000 42 4ZZ -0.00055 -0.00709 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 47 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 48 2PX 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 49 2PY -0.00000 0.00000 0.00001 -0.00000 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 3S 0.00000 -0.00009 0.00048 -0.00025 0.00000 52 3PX 0.00001 -0.00042 -0.00137 -0.00155 -0.00000 53 3PY -0.00001 0.00016 0.00144 -0.00004 -0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 55 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 57 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 58 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 60 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 36 37 38 39 40 36 3S 1.00406 37 3PX 0.00000 0.14779 38 3PY 0.00000 0.00000 0.16042 39 3PZ 0.00000 0.00000 0.00000 0.17219 40 4XX -0.02320 0.00000 0.00000 0.00000 0.00403 41 4YY -0.01211 0.00000 0.00000 0.00000 0.00005 42 4ZZ -0.00795 0.00000 0.00000 0.00000 -0.00008 43 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 O 1S -0.00001 -0.00003 0.00001 0.00000 0.00000 47 2S 0.00018 0.00045 -0.00015 0.00000 -0.00000 48 2PX -0.00153 -0.00294 -0.00176 -0.00000 0.00000 49 2PY 0.00059 0.00210 0.00001 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 -0.00103 -0.00000 51 3S -0.00092 0.00417 -0.00142 0.00000 0.00006 52 3PX -0.01031 -0.01200 -0.00913 -0.00000 0.00010 53 3PY 0.00369 0.01164 0.00005 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 -0.00000 -0.00795 -0.00000 55 4XX -0.00024 -0.00037 -0.00010 -0.00000 0.00000 56 4YY 0.00010 0.00010 0.00002 -0.00000 -0.00000 57 4ZZ 0.00004 0.00002 0.00003 -0.00000 -0.00000 58 4XY -0.00007 -0.00001 -0.00004 -0.00000 0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00011 0.00000 60 4YZ -0.00000 0.00000 -0.00000 -0.00004 -0.00000 41 42 43 44 45 41 4YY 0.00075 42 4ZZ 0.00013 0.00057 43 4XY -0.00000 -0.00000 0.00329 44 4XZ 0.00000 -0.00000 0.00000 0.00251 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 48 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 49 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 3S -0.00001 -0.00000 -0.00008 0.00000 -0.00000 52 3PX 0.00008 0.00004 -0.00009 0.00000 -0.00000 53 3PY -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00007 0.00001 55 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 56 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07969 47 2S -0.04365 0.51773 48 2PX 0.00000 0.00000 0.58031 49 2PY 0.00000 0.00000 0.00000 0.77401 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.61013 51 3S -0.04193 0.46936 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.17403 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.24889 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20674 55 4XX -0.00038 -0.00588 0.00000 0.00000 0.00000 56 4YY -0.00037 -0.00606 0.00000 0.00000 0.00000 57 4ZZ -0.00044 -0.00411 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.77063 52 3PX 0.00000 0.21274 53 3PY 0.00000 0.00000 0.32181 54 3PZ 0.00000 0.00000 0.00000 0.28050 55 4XX -0.01235 0.00000 0.00000 0.00000 0.00237 56 4YY -0.01080 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00529 0.00000 0.00000 0.00000 -0.00002 58 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00176 57 4ZZ 0.00008 0.00038 58 4XY -0.00000 -0.00000 0.00133 59 4XZ -0.00000 -0.00000 0.00000 0.00132 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00077 Gross orbital populations: 1 1 1 C 1S 1.99168 2 2S 0.73271 3 2PX 0.71242 4 2PY 0.76396 5 2PZ 0.55797 6 3S 0.21436 7 3PX -0.02752 8 3PY 0.00560 9 3PZ 0.27199 10 4XX 0.02781 11 4YY 0.01827 12 4ZZ -0.02836 13 4XY 0.04162 14 4XZ 0.01889 15 4YZ 0.02050 16 2 N 1S 1.99309 17 2S 0.90922 18 2PX 0.66491 19 2PY 1.03518 20 2PZ 0.46866 21 3S 1.05591 22 3PX 0.31242 23 3PY 0.30105 24 3PZ 0.30182 25 4XX -0.00624 26 4YY -0.00791 27 4ZZ -0.01329 28 4XY 0.01281 29 4XZ 0.00451 30 4YZ 0.01192 31 3 N 1S 1.99318 32 2S 0.93088 33 2PX 0.76291 34 2PY 0.76874 35 2PZ 0.52016 36 3S 1.11517 37 3PX 0.29995 38 3PY 0.39828 39 3PZ 0.36407 40 4XX -0.00086 41 4YY -0.01806 42 4ZZ -0.01547 43 4XY 0.01584 44 4XZ 0.01032 45 4YZ 0.00011 46 4 O 1S 1.99256 47 2S 0.92062 48 2PX 0.86592 49 2PY 1.08754 50 2PZ 0.86501 51 3S 1.07064 52 3PX 0.51069 53 3PY 0.60897 54 3PZ 0.57516 55 4XX -0.00375 56 4YY -0.01130 57 4ZZ -0.01053 58 4XY 0.00839 59 4XZ 0.00557 60 4YZ 0.00333 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.458803 0.226416 0.099943 0.536728 2 N 0.226416 6.883423 0.043574 -0.109364 3 N 0.099943 0.043574 7.031043 -0.029322 4 O 0.536728 -0.109364 -0.029322 8.090780 Mulliken charges: 1 1 C 0.678110 2 N -0.044049 3 N -0.145238 4 O -0.488822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.678110 2 N -0.044049 3 N -0.145238 4 O -0.488822 Electronic spatial extent (au): = 177.7050 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4581 Y= -1.0133 Z= -0.0000 Tot= 1.7756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7278 YY= -24.0010 ZZ= -19.5068 XY= 2.4926 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3159 YY= -1.5891 ZZ= 2.9050 XY= 2.4926 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2092 YYY= 1.5083 ZZZ= 0.0000 XYY= 1.0701 XXY= -0.1520 XXZ= -0.0000 XZZ= -0.6206 YZZ= 0.2608 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.6814 YYYY= -91.4980 ZZZZ= -15.3469 XXXY= 23.5204 XXXZ= 0.0000 YYYX= 22.3247 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -33.9544 XXZZ= -20.0792 YYZZ= -16.2674 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.8642 N-N= 9.521363125674D+01 E-N=-7.111481789403D+02 KE= 2.207576962224D+02 Symmetry A' KE= 2.137126547411D+02 Symmetry A" KE= 7.045041481276D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167835 29.028775 2 O -14.515388 21.970454 3 O -14.502052 21.963563 4 O -10.364519 15.877630 5 O -1.163324 2.086375 6 O -1.020111 2.626295 7 O -0.803354 2.396299 8 O -0.560624 2.173641 9 O -0.527211 1.415656 10 O -0.489646 2.182939 11 O -0.454630 2.041693 12 O -0.408236 2.055907 13 O -0.330230 2.106864 14 O -0.291345 2.452757 15 V -0.222027 2.053568 16 V -0.061406 2.527439 17 V 0.008471 2.184926 18 V 0.070764 2.556995 19 V 0.300856 1.510702 20 V 0.362753 1.928274 21 V 0.484648 1.928885 22 V 0.492858 2.343146 23 V 0.539477 2.363944 24 V 0.585783 2.125603 25 V 0.621853 2.481961 26 V 0.671071 2.608198 27 V 0.671799 2.915638 28 V 0.674277 2.560813 29 V 0.708310 2.658003 30 V 0.792644 2.612248 31 V 0.901486 2.753933 32 V 0.979685 3.264630 33 V 0.996828 3.431389 34 V 1.122101 2.627716 35 V 1.222889 2.482070 36 V 1.229617 2.415475 37 V 1.361219 2.681490 38 V 1.400063 3.046040 39 V 1.502534 2.708735 40 V 1.553478 2.941540 41 V 1.746982 2.896725 42 V 1.784982 2.938349 43 V 1.789333 2.864404 44 V 1.859372 3.253196 45 V 1.921062 3.180025 46 V 1.957476 3.449246 47 V 1.994682 3.285988 48 V 2.154940 3.932283 49 V 2.239010 3.887949 50 V 2.406534 3.745185 51 V 2.535842 4.120836 52 V 2.627085 4.499209 53 V 2.668227 4.024628 54 V 2.732921 4.877287 55 V 2.928447 5.076113 56 V 3.032720 5.415297 57 V 3.453643 9.144599 58 V 3.711709 9.851168 59 V 4.110099 10.478850 60 V 4.405319 11.063060 Total kinetic energy from orbitals= 2.207576962224D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CON2 Storage needed: 11124 in NPA, 14611 in NBO ( 104857488 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -10.24518 2 C 1 S Val( 2S) 0.78159 -0.20043 3 C 1 S Ryd( 3S) 0.00811 1.09592 4 C 1 S Ryd( 4S) 0.00109 2.80187 5 C 1 px Val( 2p) 0.86099 -0.08804 6 C 1 px Ryd( 3p) 0.01509 0.60063 7 C 1 py Val( 2p) 0.86233 -0.09770 8 C 1 py Ryd( 3p) 0.01499 0.55085 9 C 1 pz Val( 2p) 0.85684 -0.18770 10 C 1 pz Ryd( 3p) 0.00283 0.50444 11 C 1 dxy Ryd( 3d) 0.00302 2.57203 12 C 1 dxz Ryd( 3d) 0.00347 1.92206 13 C 1 dyz Ryd( 3d) 0.00238 2.17854 14 C 1 dx2y2 Ryd( 3d) 0.00483 2.57050 15 C 1 dz2 Ryd( 3d) 0.00046 2.31337 16 N 2 S Cor( 1S) 1.99955 -14.26900 17 N 2 S Val( 2S) 1.65035 -0.76633 18 N 2 S Ryd( 3S) 0.00221 1.63728 19 N 2 S Ryd( 4S) 0.00015 3.51173 20 N 2 px Val( 2p) 1.00226 -0.26591 21 N 2 px Ryd( 3p) 0.00360 0.73537 22 N 2 py Val( 2p) 1.52031 -0.30967 23 N 2 py Ryd( 3p) 0.00158 0.69678 24 N 2 pz Val( 2p) 0.76417 -0.27626 25 N 2 pz Ryd( 3p) 0.00060 0.66279 26 N 2 dxy Ryd( 3d) 0.00728 1.79244 27 N 2 dxz Ryd( 3d) 0.00187 1.62510 28 N 2 dyz Ryd( 3d) 0.00456 1.67721 29 N 2 dx2y2 Ryd( 3d) 0.00669 2.13035 30 N 2 dz2 Ryd( 3d) 0.00304 1.89517 31 N 3 S Cor( 1S) 1.99975 -14.35556 32 N 3 S Val( 2S) 1.75985 -0.78575 33 N 3 S Ryd( 3S) 0.00308 1.38742 34 N 3 S Ryd( 4S) 0.00006 3.51166 35 N 3 px Val( 2p) 1.20360 -0.28182 36 N 3 px Ryd( 3p) 0.00158 0.67194 37 N 3 py Val( 2p) 1.20243 -0.27587 38 N 3 py Ryd( 3p) 0.00112 0.71521 39 N 3 pz Val( 2p) 0.87799 -0.28681 40 N 3 pz Ryd( 3p) 0.00137 0.67075 41 N 3 dxy Ryd( 3d) 0.00284 2.26624 42 N 3 dxz Ryd( 3d) 0.00295 1.82643 43 N 3 dyz Ryd( 3d) 0.00000 1.71154 44 N 3 dx2y2 Ryd( 3d) 0.00132 2.14878 45 N 3 dz2 Ryd( 3d) 0.00058 2.02285 46 O 4 S Cor( 1S) 1.99986 -18.93810 47 O 4 S Val( 2S) 1.75422 -0.90877 48 O 4 S Ryd( 3S) 0.00061 1.72103 49 O 4 S Ryd( 4S) 0.00004 3.78834 50 O 4 px Val( 2p) 1.51640 -0.28312 51 O 4 px Ryd( 3p) 0.00081 1.08424 52 O 4 py Val( 2p) 1.79888 -0.28486 53 O 4 py Ryd( 3p) 0.00083 1.08389 54 O 4 pz Val( 2p) 1.47740 -0.26452 55 O 4 pz Ryd( 3p) 0.00089 0.99431 56 O 4 dxy Ryd( 3d) 0.00107 2.62442 57 O 4 dxz Ryd( 3d) 0.00169 1.96857 58 O 4 dyz Ryd( 3d) 0.00100 1.89586 59 O 4 dx2y2 Ryd( 3d) 0.00220 2.14317 60 O 4 dz2 Ryd( 3d) 0.00021 2.09427 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.58284 1.99916 3.36174 0.05626 5.41716 N 2 0.03179 1.99955 4.93709 0.03157 6.96821 N 3 -0.05851 1.99975 5.04387 0.01490 7.05851 O 4 -0.55612 1.99986 6.54691 0.00935 8.55612 ======================================================================= * Total * 0.00000 7.99831 19.88961 0.11208 28.00000 Natural Population -------------------------------------------------------- Core 7.99831 ( 99.9789% of 8) Valence 19.88961 ( 99.4480% of 20) Natural Minimal Basis 27.88792 ( 99.5997% of 28) Natural Rydberg Basis 0.11208 ( 0.4003% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.78)2p( 2.58)3S( 0.01)3p( 0.03)3d( 0.01) N 2 [core]2S( 1.65)2p( 3.29)3p( 0.01)3d( 0.02) N 3 [core]2S( 1.76)2p( 3.28)3d( 0.01) O 4 [core]2S( 1.75)2p( 4.79)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 26.22782 1.77218 4 6 0 4 3 3 0.46 2(2) 1.90 25.68017 2.31983 4 6 0 4 2 3 1.06 3(3) 1.90 26.45678 1.54322 4 5 0 5 2 3 0.46 4(4) 1.90 25.68017 2.31983 4 6 0 4 2 3 1.06 5(5) 1.90 26.45678 1.54322 4 5 0 5 2 3 0.46 6(1) 1.80 26.49835 1.50165 4 5 0 5 1 3 0.46 7(2) 1.80 26.38138 1.61862 4 5 0 5 1 3 0.54 8(3) 1.80 26.49835 1.50165 4 5 0 5 1 3 0.46 9(1) 1.70 26.49835 1.50165 4 5 0 5 1 3 0.46 10(2) 1.70 26.38138 1.61862 4 5 0 5 1 3 0.54 11(3) 1.70 26.49835 1.50165 4 5 0 5 1 3 0.46 12(1) 1.60 26.49835 1.50165 4 5 0 5 1 3 0.46 13(2) 1.60 26.38138 1.61862 4 5 0 5 1 3 0.54 14(3) 1.60 26.49835 1.50165 4 5 0 5 1 3 0.46 15(1) 1.50 27.17979 0.82021 4 6 0 4 0 2 0.42 16(2) 1.50 26.38138 1.61862 4 5 0 5 1 3 0.54 17(3) 1.50 27.17979 0.82021 4 6 0 4 0 2 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99833 ( 99.979% of 8) Valence Lewis 19.18147 ( 95.907% of 20) ================== ============================ Total Lewis 27.17979 ( 97.071% of 28) ----------------------------------------------------- Valence non-Lewis 0.75048 ( 2.680% of 28) Rydberg non-Lewis 0.06973 ( 0.249% of 28) ================== ============================ Total non-Lewis 0.82021 ( 2.929% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98679) BD ( 1) C 1 - N 2 ( 39.10%) 0.6253* C 1 s( 29.38%)p 2.40( 70.52%)d 0.00( 0.11%) 0.0001 0.5412 -0.0271 -0.0119 -0.2703 -0.0360 -0.7935 -0.0338 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0277 -0.0105 ( 60.90%) 0.7804* N 2 s( 38.13%)p 1.61( 61.40%)d 0.01( 0.48%) 0.0000 0.6169 -0.0258 0.0008 -0.0542 -0.0171 0.7815 0.0093 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0546 -0.0370 2. (1.98436) BD ( 1) C 1 - N 3 ( 41.91%) 0.6474* C 1 s( 31.95%)p 2.12( 67.89%)d 0.00( 0.15%) -0.0001 0.5647 0.0247 0.0025 0.8173 0.0111 0.1037 0.0098 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0349 -0.0130 ( 58.09%) 0.7622* N 3 s( 20.95%)p 3.77( 78.91%)d 0.01( 0.14%) 0.0000 0.4572 -0.0207 0.0015 -0.6643 0.0091 0.5894 0.0135 0.0000 0.0000 -0.0299 0.0000 0.0000 0.0164 -0.0166 3. (1.99694) BD ( 1) C 1 - O 4 ( 38.82%) 0.6230* C 1 s( 38.63%)p 1.59( 61.28%)d 0.00( 0.10%) -0.0002 0.6215 0.0050 0.0047 -0.5057 -0.0357 0.5962 0.0177 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0047 -0.0088 ( 61.18%) 0.7822* O 4 s( 29.30%)p 2.41( 70.62%)d 0.00( 0.08%) 0.0000 0.5411 -0.0173 -0.0000 0.7532 0.0137 -0.3723 -0.0031 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0139 -0.0109 4. (1.90903) BD ( 2) C 1 - O 4 ( 28.92%) 0.5378* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0706 0.0000 -0.0562 0.0178 0.0000 0.0000 ( 71.08%) 0.8431* O 4 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0076 0.0000 0.0334 -0.0263 0.0000 0.0000 5. (1.93592) BD ( 1) N 2 - N 3 ( 49.57%) 0.7040* N 2 s( 2.59%)p37.34( 96.55%)d 0.33( 0.86%) -0.0003 0.1596 -0.0175 0.0083 0.9807 0.0008 -0.0593 -0.0159 0.0000 0.0000 0.0778 0.0000 0.0000 0.0382 -0.0333 ( 50.43%) 0.7102* N 3 s( 3.69%)p26.06( 96.10%)d 0.06( 0.21%) -0.0004 0.1898 -0.0285 0.0055 -0.5742 -0.0017 -0.7943 -0.0174 0.0000 0.0000 0.0355 0.0000 0.0000 0.0262 -0.0142 6. (1.56253) BD ( 2) N 2 - N 3 ( 46.24%) 0.6800* N 2 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9959 -0.0077 0.0000 0.0503 0.0754 0.0000 0.0000 ( 53.76%) 0.7332* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0097 0.0000 -0.0592 0.0018 0.0000 0.0000 7. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 8. (1.99956) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 9. (1.99975) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 10. (1.99986) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.98675) LP ( 1) N 2 s( 59.31%)p 0.68( 40.60%)d 0.00( 0.08%) -0.0004 0.7701 0.0117 -0.0012 -0.1611 0.0085 -0.6163 0.0147 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0176 0.0169 12. (1.98756) LP ( 1) N 3 s( 75.48%)p 0.32( 24.51%)d 0.00( 0.01%) -0.0004 0.8688 0.0074 -0.0009 0.4758 -0.0073 -0.1367 -0.0000 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0064 0.0067 13. (1.97988) LP ( 1) O 4 s( 63.35%)p 0.58( 36.64%)d 0.00( 0.01%) -0.0004 0.7959 0.0068 -0.0004 -0.3162 -0.0010 0.5162 -0.0028 0.0000 0.0000 0.0083 0.0000 0.0000 0.0055 0.0049 14. (1.85172) LP ( 2) O 4 s( 7.37%)p12.56( 92.53%)d 0.01( 0.11%) -0.0002 0.2714 0.0018 0.0003 -0.5757 0.0078 -0.7705 0.0026 -0.0000 -0.0000 -0.0112 -0.0000 -0.0000 -0.0309 -0.0006 15. (0.01756) RY*( 1) C 1 s( 7.33%)p11.99( 87.91%)d 0.65( 4.76%) -0.0000 -0.0132 0.2703 0.0104 -0.0053 -0.4038 -0.0382 0.8453 0.0000 0.0000 0.1197 0.0000 0.0000 0.1815 -0.0180 16. (0.01433) RY*( 2) C 1 s( 2.40%)p36.15( 86.75%)d 4.52( 10.85%) 0.0000 0.0263 0.1338 -0.0735 -0.0490 0.8756 -0.0324 0.3119 0.0000 0.0000 -0.0443 0.0000 0.0000 0.3150 -0.0857 17. (0.01081) RY*( 3) C 1 s( 0.00%)p 1.00( 21.73%)d 3.60( 78.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0816 0.4589 0.0000 0.6964 -0.5457 0.0000 0.0000 18. (0.00758) RY*( 4) C 1 s( 68.15%)p 0.14( 9.36%)d 0.33( 22.50%) 0.0000 0.0076 0.8254 -0.0076 -0.0181 0.0275 0.0047 -0.3041 0.0000 0.0000 0.4701 0.0000 0.0000 -0.0581 0.0240 19. (0.00356) RY*( 5) C 1 s( 13.07%)p 0.60( 7.81%)d 6.05( 79.12%) -0.0000 -0.0063 -0.1981 0.3024 -0.0173 -0.1490 -0.0025 -0.2357 0.0000 0.0000 0.3134 0.0000 0.0000 0.8312 -0.0464 20. (0.00090) RY*( 6) C 1 s( 58.49%)p 0.12( 7.08%)d 0.59( 34.43%) 0.0000 0.0240 -0.1798 0.7429 0.0056 0.2010 0.0076 0.1742 0.0000 0.0000 0.3702 0.0000 0.0000 -0.3508 0.2901 21. (0.00001) RY*( 7) C 1 s( 44.70%)p 0.03( 1.40%)d 1.21( 53.90%) 22. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 9.10%)d 9.99( 90.90%) 23. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 69.52%)d 0.44( 30.48%) 24. (0.00001) RY*(10) C 1 s( 5.90%)p 0.00( 0.01%)d15.93( 94.08%) 25. (0.00358) RY*( 1) N 2 s( 8.29%)p10.30( 85.42%)d 0.76( 6.29%) 0.0000 0.0018 0.2826 0.0550 0.0253 -0.9232 -0.0053 0.0336 -0.0000 -0.0000 -0.2507 -0.0000 -0.0000 -0.0073 -0.0056 26. (0.00136) RY*( 2) N 2 s( 64.29%)p 0.06( 3.71%)d 0.50( 32.00%) 0.0000 0.0041 0.7956 0.1000 0.0096 0.1603 0.0054 -0.1061 0.0000 0.0000 0.3205 0.0000 0.0000 -0.3864 0.2608 27. (0.00097) RY*( 3) N 2 s( 0.00%)p 1.00( 66.18%)d 0.51( 33.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.8132 0.0000 -0.5596 0.1581 0.0000 0.0000 28. (0.00085) RY*( 4) N 2 s( 0.65%)p99.99( 79.68%)d30.38( 19.67%) 0.0000 -0.0235 -0.0239 0.0731 0.0112 0.0029 -0.0312 0.8920 0.0000 0.0000 0.1155 0.0000 0.0000 -0.3475 -0.2502 29. (0.00009) RY*( 5) N 2 s( 61.06%)p 0.07( 4.15%)d 0.57( 34.79%) 30. (0.00005) RY*( 6) N 2 s( 2.55%)p 3.17( 8.06%)d35.11( 89.39%) 31. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 32.35%)d 2.09( 67.65%) 32. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 2.29%)d42.73( 97.71%) 33. (0.00000) RY*( 9) N 2 s( 42.14%)p 0.28( 12.01%)d 1.09( 45.85%) 34. (0.00000) RY*(10) N 2 s( 20.99%)p 0.40( 8.42%)d 3.36( 70.58%) 35. (0.00331) RY*( 1) N 3 s( 49.93%)p 0.83( 41.37%)d 0.17( 8.70%) 0.0000 0.0079 0.7032 0.0684 -0.0255 0.5652 -0.0242 0.3049 0.0000 0.0000 -0.0830 0.0000 0.0000 -0.2775 -0.0555 36. (0.00128) RY*( 2) N 3 s( 0.00%)p 1.00( 90.09%)d 0.11( 9.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.9491 0.0000 -0.3147 0.0102 0.0000 0.0000 37. (0.00051) RY*( 3) N 3 s( 38.46%)p 1.49( 57.13%)d 0.11( 4.41%) 0.0000 0.0012 0.6107 0.1077 -0.0201 -0.7528 -0.0046 0.0641 -0.0000 -0.0000 -0.1147 -0.0000 -0.0000 0.1617 -0.0696 38. (0.00021) RY*( 4) N 3 s( 6.74%)p10.65( 71.75%)d 3.19( 21.52%) -0.0000 0.0023 0.2448 -0.0861 0.0028 0.2324 -0.0008 -0.8145 -0.0000 -0.0000 -0.3664 -0.0000 -0.0000 0.2841 0.0149 39. (0.00013) RY*( 5) N 3 s( 5.35%)p 2.97( 15.88%)d14.71( 78.76%) -0.0000 0.0062 0.2166 0.0812 -0.0130 -0.0137 0.0461 -0.3954 0.0000 0.0000 0.8732 0.0000 0.0000 -0.1584 0.0044 40. (0.00001) RY*( 6) N 3 s( 98.16%)p 0.01( 0.92%)d 0.01( 0.92%) 41. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 10.25%)d 8.75( 89.75%) 42. (0.00000) RY*( 8) N 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00001) RY*( 9) N 3 s( 0.65%)p20.41( 13.19%)d99.99( 86.17%) 44. (0.00001) RY*(10) N 3 s( 0.60%)p 0.42( 0.25%)d99.99( 99.15%) 45. (0.00125) RY*( 1) O 4 s( 5.28%)p17.61( 93.02%)d 0.32( 1.70%) -0.0000 -0.0014 0.2269 -0.0360 0.0012 0.5705 0.0025 0.7776 0.0000 0.0000 0.0693 0.0000 0.0000 0.0989 0.0495 46. (0.00097) RY*( 2) O 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9977 0.0000 -0.0570 -0.0373 0.0000 0.0000 47. (0.00024) RY*( 3) O 4 s( 35.20%)p 0.79( 27.97%)d 1.05( 36.83%) 0.0000 0.0017 0.5025 0.3155 -0.0064 -0.4882 -0.0114 0.2030 0.0000 0.0000 -0.3647 0.0000 0.0000 0.4784 -0.0802 48. (0.00010) RY*( 4) O 4 s( 11.51%)p 4.58( 52.75%)d 3.11( 35.74%) 49. (0.00003) RY*( 5) O 4 s( 36.90%)p 0.34( 12.53%)d 1.37( 50.57%) 50. (0.00000) RY*( 6) O 4 s( 39.22%)p 0.32( 12.37%)d 1.23( 48.42%) 51. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 52. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 53. (0.00000) RY*( 9) O 4 s( 71.47%)p 0.01( 0.79%)d 0.39( 27.73%) 54. (0.00000) RY*(10) O 4 s( 0.41%)p 1.92( 0.79%)d99.99( 98.80%) 55. (0.05594) BD*( 1) C 1 - N 2 ( 60.90%) 0.7804* C 1 s( 29.38%)p 2.40( 70.52%)d 0.00( 0.11%) 0.0001 0.5412 -0.0271 -0.0119 -0.2703 -0.0360 -0.7935 -0.0338 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0277 -0.0105 ( 39.10%) -0.6253* N 2 s( 38.13%)p 1.61( 61.40%)d 0.01( 0.48%) 0.0000 0.6169 -0.0258 0.0008 -0.0542 -0.0171 0.7815 0.0093 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0546 -0.0370 56. (0.10132) BD*( 1) C 1 - N 3 ( 58.09%) 0.7622* C 1 s( 31.95%)p 2.12( 67.89%)d 0.00( 0.15%) -0.0001 0.5647 0.0247 0.0025 0.8173 0.0111 0.1037 0.0098 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0349 -0.0130 ( 41.91%) -0.6474* N 3 s( 20.95%)p 3.77( 78.91%)d 0.01( 0.14%) 0.0000 0.4572 -0.0207 0.0015 -0.6643 0.0091 0.5894 0.0135 0.0000 0.0000 -0.0299 0.0000 0.0000 0.0164 -0.0166 57. (0.05217) BD*( 1) C 1 - O 4 ( 61.18%) 0.7822* C 1 s( 38.63%)p 1.59( 61.28%)d 0.00( 0.10%) -0.0002 0.6215 0.0050 0.0047 -0.5057 -0.0357 0.5962 0.0177 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0047 -0.0088 ( 38.82%) -0.6230* O 4 s( 29.30%)p 2.41( 70.62%)d 0.00( 0.08%) 0.0000 0.5411 -0.0173 -0.0000 0.7532 0.0137 -0.3723 -0.0031 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0139 -0.0109 58. (0.42569) BD*( 2) C 1 - O 4 ( 71.08%) 0.8431* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0706 0.0000 -0.0562 0.0178 0.0000 0.0000 ( 28.92%) -0.5378* O 4 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0076 0.0000 0.0334 -0.0263 0.0000 0.0000 59. (0.02663) BD*( 1) N 2 - N 3 ( 50.43%) 0.7102* N 2 s( 2.59%)p37.34( 96.55%)d 0.33( 0.86%) -0.0003 0.1596 -0.0175 0.0083 0.9807 0.0008 -0.0593 -0.0159 0.0000 0.0000 0.0778 0.0000 0.0000 0.0382 -0.0333 ( 49.57%) -0.7040* N 3 s( 3.69%)p26.06( 96.10%)d 0.06( 0.21%) -0.0004 0.1898 -0.0285 0.0055 -0.5742 -0.0017 -0.7943 -0.0174 0.0000 0.0000 0.0355 0.0000 0.0000 0.0262 -0.0142 60. (0.08873) BD*( 2) N 2 - N 3 ( 53.76%) 0.7332* N 2 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9959 -0.0077 0.0000 0.0503 0.0754 0.0000 0.0000 ( 46.24%) -0.6800* N 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0097 0.0000 -0.0592 0.0018 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 90.0 263.1 90.0 249.7 13.4 90.0 95.1 12.0 2. BD ( 1) C 1 - N 3 90.0 339.3 90.0 7.8 28.5 90.0 137.4 21.9 3. BD ( 1) C 1 - O 4 90.0 143.1 90.0 131.4 11.7 90.0 333.9 10.8 4. BD ( 2) C 1 - O 4 90.0 143.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) N 2 - N 3 90.0 25.8 90.0 355.6 30.2 90.0 234.6 28.8 6. BD ( 2) N 2 - N 3 90.0 25.8 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) N 2 -- -- 90.0 255.8 -- -- -- -- 13. LP ( 1) O 4 -- -- 90.0 121.7 -- -- -- -- 14. LP ( 2) O 4 -- -- 90.0 233.5 -- -- -- -- 56. BD*( 1) C 1 - N 3 90.0 339.3 90.0 7.8 28.5 90.0 137.4 21.9 58. BD*( 2) C 1 - O 4 90.0 143.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 35. RY*( 1) N 3 1.19 2.18 0.046 1. BD ( 1) C 1 - N 2 / 45. RY*( 1) O 4 0.70 2.13 0.035 1. BD ( 1) C 1 - N 2 / 57. BD*( 1) C 1 - O 4 3.17 1.49 0.062 1. BD ( 1) C 1 - N 2 / 59. BD*( 1) N 2 - N 3 3.96 1.02 0.057 2. BD ( 1) C 1 - N 3 / 25. RY*( 1) N 2 1.58 1.61 0.045 2. BD ( 1) C 1 - N 3 / 28. RY*( 4) N 2 0.57 1.77 0.028 2. BD ( 1) C 1 - N 3 / 57. BD*( 1) C 1 - O 4 0.82 1.25 0.029 2. BD ( 1) C 1 - N 3 / 59. BD*( 1) N 2 - N 3 3.64 0.77 0.047 3. BD ( 1) C 1 - O 4 / 15. RY*( 1) C 1 0.51 1.73 0.027 3. BD ( 1) C 1 - O 4 / 25. RY*( 1) N 2 0.65 1.79 0.031 3. BD ( 1) C 1 - O 4 / 56. BD*( 1) C 1 - N 3 0.60 1.25 0.025 3. BD ( 1) C 1 - O 4 / 59. BD*( 1) N 2 - N 3 0.58 0.94 0.021 4. BD ( 2) C 1 - O 4 / 27. RY*( 3) N 2 0.81 1.38 0.031 4. BD ( 2) C 1 - O 4 / 58. BD*( 2) C 1 - O 4 3.51 0.33 0.033 4. BD ( 2) C 1 - O 4 / 60. BD*( 2) N 2 - N 3 10.71 0.18 0.039 5. BD ( 1) N 2 - N 3 / 18. RY*( 4) C 1 2.41 1.82 0.060 5. BD ( 1) N 2 - N 3 / 19. RY*( 5) C 1 1.48 3.02 0.061 5. BD ( 1) N 2 - N 3 / 28. RY*( 4) N 2 0.63 1.48 0.028 5. BD ( 1) N 2 - N 3 / 55. BD*( 1) C 1 - N 2 3.49 1.14 0.056 5. BD ( 1) N 2 - N 3 / 56. BD*( 1) C 1 - N 3 12.31 0.79 0.089 5. BD ( 1) N 2 - N 3 / 57. BD*( 1) C 1 - O 4 34.09 0.96 0.162 6. BD ( 2) N 2 - N 3 / 17. RY*( 3) C 1 6.35 2.07 0.115 6. BD ( 2) N 2 - N 3 / 32. RY*( 8) N 2 1.05 2.02 0.047 6. BD ( 2) N 2 - N 3 / 58. BD*( 2) C 1 - O 4 165.91 0.29 0.195 7. CR ( 1) C 1 / 28. RY*( 4) N 2 1.56 11.21 0.118 7. CR ( 1) C 1 / 55. BD*( 1) C 1 - N 2 1.92 10.86 0.131 8. CR ( 1) N 2 / 15. RY*( 1) C 1 3.99 15.03 0.220 8. CR ( 1) N 2 / 16. RY*( 2) C 1 1.75 15.13 0.146 8. CR ( 1) N 2 / 57. BD*( 1) C 1 - O 4 1.07 14.71 0.114 9. CR ( 1) N 3 / 15. RY*( 1) C 1 1.25 15.11 0.123 9. CR ( 1) N 3 / 16. RY*( 2) C 1 1.26 15.21 0.124 9. CR ( 1) N 3 / 57. BD*( 1) C 1 - O 4 2.93 14.80 0.188 10. CR ( 1) O 4 / 15. RY*( 1) C 1 1.95 19.70 0.175 10. CR ( 1) O 4 / 16. RY*( 2) C 1 1.25 19.80 0.141 10. CR ( 1) O 4 / 18. RY*( 4) C 1 0.89 20.24 0.120 10. CR ( 1) O 4 / 56. BD*( 1) C 1 - N 3 2.58 19.21 0.204 11. LP ( 1) N 2 / 15. RY*( 1) C 1 7.74 1.42 0.094 11. LP ( 1) N 2 / 16. RY*( 2) C 1 2.67 1.52 0.057 11. LP ( 1) N 2 / 18. RY*( 4) C 1 1.45 1.97 0.048 11. LP ( 1) N 2 / 19. RY*( 5) C 1 1.38 3.17 0.059 11. LP ( 1) N 2 / 20. RY*( 6) C 1 0.94 3.69 0.053 12. LP ( 1) N 3 / 15. RY*( 1) C 1 3.76 1.47 0.066 12. LP ( 1) N 3 / 16. RY*( 2) C 1 1.23 1.57 0.039 12. LP ( 1) N 3 / 20. RY*( 6) C 1 0.92 3.74 0.053 12. LP ( 1) N 3 / 57. BD*( 1) C 1 - O 4 8.04 1.16 0.087 13. LP ( 1) O 4 / 15. RY*( 1) C 1 4.61 1.48 0.074 13. LP ( 1) O 4 / 16. RY*( 2) C 1 3.18 1.58 0.063 13. LP ( 1) O 4 / 18. RY*( 4) C 1 1.32 2.02 0.046 13. LP ( 1) O 4 / 55. BD*( 1) C 1 - N 2 2.17 1.34 0.049 13. LP ( 1) O 4 / 56. BD*( 1) C 1 - N 3 6.46 0.99 0.073 14. LP ( 2) O 4 / 16. RY*( 2) C 1 2.80 1.18 0.053 14. LP ( 2) O 4 / 19. RY*( 5) C 1 1.40 2.83 0.058 14. LP ( 2) O 4 / 20. RY*( 6) C 1 0.70 3.35 0.045 14. LP ( 2) O 4 / 55. BD*( 1) C 1 - N 2 14.74 0.94 0.108 14. LP ( 2) O 4 / 56. BD*( 1) C 1 - N 3 29.73 0.60 0.120 14. LP ( 2) O 4 / 57. BD*( 1) C 1 - O 4 3.66 0.76 0.048 14. LP ( 2) O 4 / 59. BD*( 1) N 2 - N 3 0.89 0.29 0.015 56. BD*( 1) C 1 - N 3 / 16. RY*( 2) C 1 1.34 0.59 0.104 56. BD*( 1) C 1 - N 3 / 20. RY*( 6) C 1 0.61 2.75 0.162 56. BD*( 1) C 1 - N 3 / 35. RY*( 1) N 3 0.64 0.86 0.092 56. BD*( 1) C 1 - N 3 / 39. RY*( 5) N 3 0.98 1.67 0.160 56. BD*( 1) C 1 - N 3 / 55. BD*( 1) C 1 - N 2 2.50 0.35 0.094 56. BD*( 1) C 1 - N 3 / 57. BD*( 1) C 1 - O 4 16.41 0.17 0.169 58. BD*( 2) C 1 - O 4 / 17. RY*( 3) C 1 2.45 1.78 0.126 58. BD*( 2) C 1 - O 4 / 23. RY*( 9) C 1 3.78 1.00 0.119 58. BD*( 2) C 1 - O 4 / 27. RY*( 3) N 2 0.70 1.05 0.052 58. BD*( 2) C 1 - O 4 / 46. RY*( 2) O 4 1.26 1.06 0.071 58. BD*( 2) C 1 - O 4 / 51. RY*( 7) O 4 0.66 2.02 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN2O) 1. BD ( 1) C 1 - N 2 1.98679 -1.05410 59(g),57(g),35(v),45(v) 2. BD ( 1) C 1 - N 3 1.98436 -0.80458 59(g),25(v),57(g),28(v) 3. BD ( 1) C 1 - O 4 1.99694 -0.97653 25(v),56(g),59(v),15(g) 4. BD ( 2) C 1 - O 4 1.90903 -0.38904 60(v),58(g),27(v) 5. BD ( 1) N 2 - N 3 1.93592 -0.51656 57(v),56(g),55(g),18(v) 19(v),28(g) 6. BD ( 2) N 2 - N 3 1.56253 -0.34754 58(v),17(v),32(g) 7. CR ( 1) C 1 1.99917 -10.24534 55(g),28(v) 8. CR ( 1) N 2 1.99956 -14.27020 15(v),16(v),57(v) 9. CR ( 1) N 3 1.99975 -14.35664 57(v),16(v),15(v) 10. CR ( 1) O 4 1.99986 -18.93933 56(v),15(v),16(v),18(v) 11. LP ( 1) N 2 1.98675 -0.66421 15(v),16(v),18(v),19(v) 20(v) 12. LP ( 1) N 3 1.98756 -0.71545 57(v),15(v),16(v),20(v) 13. LP ( 1) O 4 1.97988 -0.72290 56(v),15(v),16(v),55(v) 18(v) 14. LP ( 2) O 4 1.85172 -0.32324 56(v),55(v),57(g),16(v) 19(v),59(r),20(v) 15. RY*( 1) C 1 0.01756 0.75621 16. RY*( 2) C 1 0.01433 0.85759 17. RY*( 3) C 1 0.01081 1.72204 18. RY*( 4) C 1 0.00758 1.30199 19. RY*( 5) C 1 0.00356 2.50266 20. RY*( 6) C 1 0.00090 3.02579 21. RY*( 7) C 1 0.00001 1.81984 22. RY*( 8) C 1 0.00000 1.94147 23. RY*( 9) C 1 0.00000 0.94043 24. RY*( 10) C 1 0.00001 2.20566 25. RY*( 1) N 2 0.00358 0.80941 26. RY*( 2) N 2 0.00136 1.79342 27. RY*( 3) N 2 0.00097 0.99302 28. RY*( 4) N 2 0.00085 0.96733 29. RY*( 5) N 2 0.00009 2.53971 30. RY*( 6) N 2 0.00005 1.80495 31. RY*( 7) N 2 0.00000 1.29401 32. RY*( 8) N 2 0.00000 1.67704 33. RY*( 9) N 2 0.00000 2.02234 34. RY*( 10) N 2 0.00000 2.44833 35. RY*( 1) N 3 0.00331 1.12976 36. RY*( 2) N 3 0.00128 0.75287 37. RY*( 3) N 3 0.00051 0.99821 38. RY*( 4) N 3 0.00021 1.22473 39. RY*( 5) N 3 0.00013 1.94303 40. RY*( 6) N 3 0.00001 3.44043 41. RY*( 7) N 3 0.00000 1.74339 42. RY*( 8) N 3 0.00000 1.71151 43. RY*( 9) N 3 0.00001 1.97248 44. RY*( 10) N 3 0.00001 2.00495 45. RY*( 1) O 4 0.00125 1.07838 46. RY*( 2) O 4 0.00097 1.00089 47. RY*( 3) O 4 0.00024 2.12390 48. RY*( 4) O 4 0.00010 1.99195 49. RY*( 5) O 4 0.00003 2.19072 50. RY*( 6) O 4 0.00000 1.79390 51. RY*( 7) O 4 0.00000 1.96051 52. RY*( 8) O 4 0.00000 1.89716 53. RY*( 9) O 4 0.00000 3.33619 54. RY*( 10) O 4 0.00000 2.01972 55. BD*( 1) C 1 - N 2 0.05594 0.61929 56. BD*( 1) C 1 - N 3 0.10132 0.27204 57(g),55(g),16(g),39(g) 35(g),20(g) 57. BD*( 1) C 1 - O 4 0.05217 0.44062 58. BD*( 2) C 1 - O 4 0.42569 -0.06193 23(g),60(v),17(g),46(g) 27(v),51(g) 59. BD*( 1) N 2 - N 3 0.02663 -0.03486 60. BD*( 2) N 2 - N 3 0.08873 -0.21353 ------------------------------- Total Lewis 27.17979 ( 97.0707%) Valence non-Lewis 0.75048 ( 2.6803%) Rydberg non-Lewis 0.06973 ( 0.2490%) ------------------------------- Total unit 1 28.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C1N2O1\AVANAARTSEN\11-Mar-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\CON2\\0,1\C\N,1,1.207183692\N,1,1.400468396,2,76.22736274\O,1,1.275, 2,120.,3,180.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-222.6026399\R MSD=5.845e-09\Dipole=0.6173875,0.,0.3268356\Quadrupole=-1.423384,2.159 8209,-0.7364369,0.,-1.8239389,0.\PG=CS [SG(C1N2O1)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:09:06 2019.