Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395586/Gau-531697.inp" -scrdir="/scratch/webmo-1704971/395586/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 531698. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------------------------------------- CHON singlet acyl nitrene or oxazirene (atoms only) --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 O 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.25197 B2 1.30129 B3 1.08592 A1 88.91451 A2 139.1568 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 1.251969 3 8 0 1.301055 0.000000 0.024652 4 1 0 -0.710184 0.000000 -0.821503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.251969 0.000000 3 O 1.301289 1.788590 0.000000 4 H 1.085923 2.191723 2.181986 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] 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 0.575512 0.000000 2 7 0 0.958982 -0.229336 0.000000 3 8 0 -0.817521 -0.436917 0.000000 4 1 0 -0.172701 1.647614 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3866716 21.0526196 14.8485716 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.3943151196 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= 87 RedAO= T EigKep= 1.04D-03 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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") 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") (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=22028802. 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. SCF Done: E(RB3LYP) = -168.596201034 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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") (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 -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 Alpha occ. eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 Alpha occ. eigenvalues -- -0.28741 Alpha virt. eigenvalues -- -0.13162 -0.04363 0.00353 0.03583 0.03934 Alpha virt. eigenvalues -- 0.05382 0.12215 0.14062 0.15926 0.16036 Alpha virt. eigenvalues -- 0.18862 0.19912 0.20964 0.24168 0.26221 Alpha virt. eigenvalues -- 0.32801 0.36108 0.47605 0.48715 0.55529 Alpha virt. eigenvalues -- 0.57833 0.70640 0.71351 0.73564 0.75408 Alpha virt. eigenvalues -- 0.77460 0.80235 0.97140 1.00520 1.00638 Alpha virt. eigenvalues -- 1.04975 1.07089 1.12784 1.14344 1.20574 Alpha virt. eigenvalues -- 1.26591 1.35122 1.44791 1.56809 1.60076 Alpha virt. eigenvalues -- 1.76495 1.77681 1.82384 1.97491 2.11880 Alpha virt. eigenvalues -- 2.18816 2.38631 2.49478 2.65300 2.73655 Alpha virt. eigenvalues -- 3.15276 3.17440 3.21778 3.23146 3.36859 Alpha virt. eigenvalues -- 3.54514 3.73939 3.84319 4.05842 4.50802 Alpha virt. eigenvalues -- 4.73312 4.79609 4.92014 4.94461 4.94789 Alpha virt. eigenvalues -- 5.11348 5.32422 5.76313 6.71517 6.80060 Alpha virt. eigenvalues -- 6.90661 7.08034 7.16414 24.03843 35.44229 Alpha virt. eigenvalues -- 49.85067 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19643 -14.40306 -10.31228 -1.13101 -0.87046 1 1 C 1S 0.00001 -0.00000 0.56289 -0.06820 -0.03694 2 2S -0.00005 0.00016 0.46296 -0.10427 -0.05716 3 2PX -0.00008 0.00035 -0.00052 -0.01058 0.12404 4 2PY -0.00010 -0.00027 -0.00014 -0.07707 -0.01631 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00068 0.00072 0.02168 0.26736 0.15566 7 3PX -0.00067 -0.00096 0.00177 -0.01408 0.15430 8 3PY -0.00075 0.00058 -0.00426 -0.09935 -0.02278 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00680 0.00245 0.01062 0.05553 0.08050 11 4PX 0.00034 0.00022 0.00304 -0.01181 0.04002 12 4PY -0.00501 -0.00379 -0.00546 0.02335 -0.00932 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00061 -0.00559 -0.00103 0.02248 0.02637 15 5PX 0.00067 -0.00133 0.00004 -0.00085 0.01495 16 5PY 0.00024 0.00130 -0.00135 -0.00368 -0.00317 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00010 0.00027 -0.00126 -0.01322 -0.00353 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00006 -0.00019 -0.00044 -0.00480 0.00218 22 6D-2 0.00003 0.00032 -0.00032 0.00452 -0.02247 23 7D 0 -0.00063 0.00052 -0.00309 -0.01083 -0.00444 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00091 0.00127 -0.00281 -0.01407 0.00192 27 7D-2 0.00016 0.00215 -0.00170 0.00398 -0.01829 28 2 N 1S -0.00000 0.55732 -0.00014 -0.04747 -0.09138 29 2S -0.00000 0.46604 0.00002 -0.07407 -0.14468 30 2PX 0.00013 -0.00137 -0.00069 -0.05040 -0.04593 31 2PY 0.00006 0.00071 0.00047 0.02186 0.06163 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00021 0.01558 0.00031 0.20052 0.41129 34 3PX -0.00030 -0.00099 0.00290 -0.06891 -0.06561 35 3PY -0.00025 0.00060 -0.00172 0.02909 0.08629 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00273 -0.01174 -0.01503 0.12591 0.25689 38 4PX 0.00002 0.00234 0.00640 -0.02312 -0.01670 39 4PY -0.00122 -0.00153 -0.00436 0.01576 0.03061 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00347 0.01052 -0.00160 -0.00236 -0.06895 42 5PX 0.00157 -0.00211 0.00000 -0.00629 0.01544 43 5PY -0.00010 0.00099 0.00070 -0.00421 -0.01182 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00006 -0.00032 0.00004 -0.00456 -0.00500 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00008 0.00016 -0.00003 0.00453 -0.00052 49 6D-2 -0.00006 -0.00035 0.00004 -0.00455 -0.00929 50 7D 0 -0.00043 0.00053 0.00166 -0.00522 -0.00572 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00080 -0.00010 -0.00114 0.00380 -0.00084 54 7D-2 0.00042 0.00015 0.00283 -0.00353 -0.00702 55 3 O 1S 0.55132 -0.00000 -0.00005 -0.09060 0.07347 56 2S 0.46980 -0.00001 -0.00009 -0.14486 0.11851 57 2PX 0.00104 -0.00007 0.00036 0.04927 0.01629 58 2PY 0.00096 0.00005 0.00034 0.04397 -0.02269 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01382 -0.00006 0.00127 0.41750 -0.35303 61 3PX 0.00005 0.00020 -0.00091 0.07636 0.02034 62 3PY -0.00013 -0.00019 -0.00066 0.06782 -0.03918 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01295 -0.00157 -0.00744 0.29998 -0.30194 65 4PX -0.00281 0.00087 -0.00334 0.03811 0.00473 66 4PY -0.00244 -0.00132 -0.00313 0.03378 -0.02621 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00466 -0.00267 0.00127 -0.03902 0.02415 69 5PX 0.00084 -0.00155 0.00119 -0.00897 0.00655 70 5PY 0.00029 -0.00004 0.00114 -0.00604 0.00622 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00021 0.00004 -0.00016 -0.00360 0.00063 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00003 -0.00012 0.00000 0.00052 0.00260 76 6D-2 0.00022 0.00003 0.00031 0.00527 -0.00101 77 7D 0 0.00063 -0.00025 0.00118 -0.01084 0.00310 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00003 0.00089 -0.00014 0.00339 0.00724 81 7D-2 -0.00063 -0.00015 -0.00219 0.01089 -0.00425 82 4 H 1S 0.00002 0.00002 0.00014 0.01288 0.01295 83 2S 0.00073 0.00189 -0.00615 -0.00151 0.01210 84 3S 0.00151 0.00075 0.00424 -0.01711 0.00296 85 4PX 0.00023 -0.00049 -0.00029 -0.00152 0.00516 86 4PY 0.00004 -0.00017 0.00219 -0.00211 -0.00131 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.64124 -0.50673 -0.46754 -0.41893 -0.37234 1 1 C 1S -0.07630 0.02506 0.00000 0.01894 0.00048 2 2S -0.12018 0.04079 0.00000 0.03089 0.00133 3 2PX -0.04853 0.06923 0.00000 -0.14839 -0.03303 4 2PY 0.13802 0.13200 0.00000 0.02455 0.06100 5 2PZ 0.00000 0.00000 0.16559 0.00000 0.00000 6 3S 0.34135 -0.12856 0.00000 -0.09573 -0.02217 7 3PX 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-0.00000 -0.00000 -0.00000 0.00000 83 2S -0.00000 -0.00003 -0.00000 -0.00000 0.00010 84 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00019 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY -0.00000 -0.00000 0.00000 0.00000 0.00003 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00077 82 4 H 1S -0.00000 0.08044 83 2S -0.00008 0.08176 0.16942 84 3S -0.00005 0.01062 0.02998 0.02668 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00029 86 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 87 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 86 87 86 4PY 0.00234 87 4PZ -0.00000 0.00034 Gross orbital populations: 1 1 1 C 1S 1.10350 2 2S 0.88459 3 2PX 0.23793 4 2PY 0.24857 5 2PZ 0.15895 6 3S 0.79651 7 3PX 0.47095 8 3PY 0.50768 9 3PZ 0.38256 10 4S 0.30854 11 4PX 0.08645 12 4PY 0.08261 13 4PZ 0.23402 14 5S 0.03161 15 5PX 0.00676 16 5PY 0.01392 17 5PZ 0.01701 18 6D 0 0.00337 19 6D+1 0.00645 20 6D-1 0.00359 21 6D+2 0.01268 22 6D-2 0.01215 23 7D 0 0.00104 24 7D+1 0.04308 25 7D-1 0.01422 26 7D+2 0.09340 27 7D-2 0.01897 28 2 N 1S 1.09545 29 2S 0.89566 30 2PX 0.18134 31 2PY 0.24441 32 2PZ 0.28024 33 3S 1.00137 34 3PX 0.38883 35 3PY 0.51547 36 3PZ 0.59995 37 4S 0.88182 38 4PX 0.18761 39 4PY 0.27502 40 4PZ 0.44834 41 5S 0.01434 42 5PX 0.01864 43 5PY 0.00324 44 5PZ 0.02116 45 6D 0 0.00108 46 6D+1 0.00110 47 6D-1 0.00069 48 6D+2 0.00151 49 6D-2 0.00334 50 7D 0 0.00267 51 7D+1 0.01146 52 7D-1 0.00808 53 7D+2 0.01082 54 7D-2 0.00794 55 3 O 1S 1.08414 56 2S 0.90898 57 2PX 0.24023 58 2PY 0.31599 59 2PZ 0.38251 60 3S 1.05182 61 3PX 0.51498 62 3PY 0.66655 63 3PZ 0.76765 64 4S 0.89675 65 4PX 0.35368 66 4PY 0.42064 67 4PZ 0.57763 68 5S 0.00128 69 5PX 0.01129 70 5PY 0.00762 71 5PZ 0.02675 72 6D 0 0.00041 73 6D+1 0.00025 74 6D-1 0.00025 75 6D+2 0.00062 76 6D-2 0.00111 77 7D 0 0.00312 78 7D+1 0.00524 79 7D-1 0.00481 80 7D+2 0.01057 81 7D-2 0.00641 82 4 H 1S 0.27168 83 2S 0.50332 84 3S 0.05227 85 4PX 0.00364 86 4PY 0.02108 87 4PZ 0.00400 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.781307 0.392350 0.202478 0.404990 2 N 0.392350 6.755756 -0.011850 -0.034670 3 O 0.202478 -0.011850 8.109222 -0.038560 4 H 0.404990 -0.034670 -0.038560 0.524238 Mulliken charges: 1 1 C 0.218874 2 N -0.101586 3 O -0.261290 4 H 0.144001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362876 2 N -0.101586 3 O -0.261290 Electronic spatial extent (au): = 103.0537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1656 Y= 3.1152 Z= 0.0000 Tot= 3.1196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5087 YY= -14.4872 ZZ= -17.1815 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7829 YY= 2.2386 ZZ= -0.4557 XY= -0.1427 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4504 YYY= 4.4790 ZZZ= 0.0000 XYY= -1.4802 XXY= 1.8125 XXZ= 0.0000 XZZ= -1.2718 YZZ= 0.2018 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.3292 YYYY= -36.1771 ZZZZ= -16.1471 XXXY= 0.2983 XXXZ= 0.0000 YYYX= -1.8809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -15.2371 YYZZ= -10.0770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5731 N-N= 6.039431511963D+01 E-N=-5.165061304340D+02 KE= 1.680466449488D+02 Symmetry A' KE= 1.602315855592D+02 Symmetry A" KE= 7.815059389630D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196430 29.132020 2 O -14.403061 22.056440 3 O -10.312279 15.950990 4 O -1.131012 2.435552 5 O -0.870456 2.638975 6 O -0.641236 1.441277 7 O -0.506735 2.302497 8 O -0.467544 1.640028 9 O -0.418929 2.106801 10 O -0.372342 2.051241 11 O -0.287405 2.267501 12 V -0.131621 2.372414 13 V -0.043628 1.603779 14 V 0.003525 0.348127 15 V 0.035826 0.344233 16 V 0.039342 0.453168 17 V 0.053825 0.292301 18 V 0.122154 0.433577 19 V 0.140616 0.579239 20 V 0.159264 0.507094 21 V 0.160360 0.483656 22 V 0.188623 0.548812 23 V 0.199125 1.592276 24 V 0.209643 0.644977 25 V 0.241676 0.710587 26 V 0.262206 0.641399 27 V 0.328007 0.828280 28 V 0.361076 1.437457 29 V 0.476053 1.395261 30 V 0.487146 1.064277 31 V 0.555295 2.008678 32 V 0.578332 2.012585 33 V 0.706403 2.152638 34 V 0.713508 1.436777 35 V 0.735644 1.378063 36 V 0.754084 1.836120 37 V 0.774604 1.918891 38 V 0.802350 2.074779 39 V 0.971395 1.861693 40 V 1.005203 1.880308 41 V 1.006384 2.479520 42 V 1.049754 2.498992 43 V 1.070892 2.393875 44 V 1.127837 2.553786 45 V 1.143437 2.642778 46 V 1.205737 2.373347 47 V 1.265911 2.990116 48 V 1.351221 2.765818 49 V 1.447905 2.261774 50 V 1.568091 3.384232 51 V 1.600758 2.473757 52 V 1.764945 2.718952 53 V 1.776807 3.107313 54 V 1.823837 3.068753 55 V 1.974912 2.804223 56 V 2.118799 3.580254 57 V 2.188164 3.191847 58 V 2.386308 4.265674 59 V 2.494779 4.166607 60 V 2.652999 4.234867 61 V 2.736552 6.231144 62 V 3.152755 5.158177 63 V 3.174398 6.194165 64 V 3.217775 5.640653 65 V 3.231457 5.053455 66 V 3.368595 6.363876 67 V 3.545144 6.809459 68 V 3.739390 6.747664 69 V 3.843193 8.748710 70 V 4.058420 8.530678 71 V 4.508021 8.903812 72 V 4.733120 7.205334 73 V 4.796088 7.359168 74 V 4.920143 7.482434 75 V 4.944606 9.026054 76 V 4.947894 11.665414 77 V 5.113482 10.366260 78 V 5.324218 8.719251 79 V 5.763131 11.487749 80 V 6.715168 10.175134 81 V 6.800603 10.257256 82 V 6.906609 10.373288 83 V 7.080336 10.547260 84 V 7.164144 10.673706 85 V 24.038432 60.463110 86 V 35.442295 88.994844 87 V 49.850668 123.712161 Total kinetic energy from orbitals= 1.680466449488D+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: CHON singlet acyl nitrene or oxazirene (atoms only) Storage needed: 23175 in NPA, 30580 in NBO (********** available) GSVD: LWork= 2577 too small for GESVD, short by 6975 words or 6975 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.19188 2 C 1 S Val( 2S) 0.93138 -0.24896 3 C 1 S Ryd( 3S) 0.01129 0.55789 4 C 1 S Ryd( 4S) 0.00005 10.92943 5 C 1 S Ryd( 5S) 0.00002 12.34036 6 C 1 px Val( 2p) 0.83487 -0.11860 7 C 1 px Ryd( 3p) 0.00615 1.04158 8 C 1 px Ryd( 5p) 0.00034 1.32838 9 C 1 px Ryd( 4p) 0.00005 1.04698 10 C 1 py Val( 2p) 1.03945 -0.12019 11 C 1 py Ryd( 5p) 0.00439 1.63104 12 C 1 py Ryd( 4p) 0.00054 1.39057 13 C 1 py Ryd( 3p) 0.00010 0.95795 14 C 1 pz Val( 2p) 0.79743 -0.17566 15 C 1 pz Ryd( 3p) 0.00127 0.90940 16 C 1 pz Ryd( 5p) 0.00071 1.32019 17 C 1 pz Ryd( 4p) 0.00001 1.01084 18 C 1 dxy Ryd( 4d) 0.00124 3.21454 19 C 1 dxy Ryd( 3d) 0.00025 2.66767 20 C 1 dxz Ryd( 4d) 0.00209 2.42310 21 C 1 dxz Ryd( 3d) 0.00031 2.05417 22 C 1 dyz Ryd( 4d) 0.00081 2.48818 23 C 1 dyz Ryd( 3d) 0.00013 2.22848 24 C 1 dx2y2 Ryd( 4d) 0.00201 2.88737 25 C 1 dx2y2 Ryd( 3d) 0.00007 2.67817 26 C 1 dz2 Ryd( 4d) 0.00055 2.65039 27 C 1 dz2 Ryd( 3d) 0.00005 2.27287 28 N 2 S Cor( 1S) 1.99967 -14.19451 29 N 2 S Val( 2S) 1.69011 -0.70606 30 N 2 S Ryd( 3S) 0.00481 0.81658 31 N 2 S Ryd( 4S) 0.00015 1.73383 32 N 2 S Ryd( 5S) 0.00000 34.61548 33 N 2 px Val( 2p) 0.88220 -0.20426 34 N 2 px Ryd( 3p) 0.00172 0.68064 35 N 2 px Ryd( 4p) 0.00017 1.62077 36 N 2 px Ryd( 5p) 0.00011 3.04666 37 N 2 py Val( 2p) 1.14954 -0.21712 38 N 2 py Ryd( 3p) 0.00161 0.64087 39 N 2 py Ryd( 4p) 0.00029 1.64052 40 N 2 py Ryd( 5p) 0.00006 2.94652 41 N 2 pz Val( 2p) 1.37314 -0.23896 42 N 2 pz Ryd( 3p) 0.00109 0.54591 43 N 2 pz Ryd( 4p) 0.00011 1.54091 44 N 2 pz Ryd( 5p) 0.00002 2.65279 45 N 2 dxy Ryd( 3d) 0.00575 1.69599 46 N 2 dxy Ryd( 4d) 0.00008 4.86271 47 N 2 dxz Ryd( 3d) 0.00312 1.16417 48 N 2 dxz Ryd( 4d) 0.00001 4.70939 49 N 2 dyz Ryd( 3d) 0.00369 1.13986 50 N 2 dyz Ryd( 4d) 0.00006 4.66476 51 N 2 dx2y2 Ryd( 3d) 0.00479 1.39664 52 N 2 dx2y2 Ryd( 4d) 0.00011 4.87282 53 N 2 dz2 Ryd( 3d) 0.00252 1.38503 54 N 2 dz2 Ryd( 4d) 0.00000 4.80228 55 O 3 S Cor( 1S) 1.99985 -18.98321 56 O 3 S Val( 2S) 1.78219 -0.97172 57 O 3 S Ryd( 3S) 0.00336 0.62910 58 O 3 S Ryd( 4S) 0.00005 1.57810 59 O 3 S Ryd( 5S) 0.00000 49.64403 60 O 3 px Val( 2p) 1.24510 -0.31435 61 O 3 px Ryd( 3p) 0.00178 0.66727 62 O 3 px Ryd( 4p) 0.00017 1.40540 63 O 3 px Ryd( 5p) 0.00010 4.49964 64 O 3 py Val( 2p) 1.56117 -0.32685 65 O 3 py Ryd( 3p) 0.00111 0.65435 66 O 3 py Ryd( 4p) 0.00032 1.28988 67 O 3 py Ryd( 5p) 0.00007 4.65073 68 O 3 pz Val( 2p) 1.80808 -0.32973 69 O 3 pz Ryd( 3p) 0.00250 0.49556 70 O 3 pz Ryd( 4p) 0.00008 1.33381 71 O 3 pz Ryd( 5p) 0.00001 4.33950 72 O 3 dxy Ryd( 3d) 0.00410 1.90831 73 O 3 dxy Ryd( 4d) 0.00004 6.89552 74 O 3 dxz Ryd( 3d) 0.00195 1.52495 75 O 3 dxz Ryd( 4d) 0.00001 6.73127 76 O 3 dyz Ryd( 3d) 0.00322 1.48300 77 O 3 dyz Ryd( 4d) 0.00004 6.72717 78 O 3 dx2y2 Ryd( 3d) 0.00509 1.76642 79 O 3 dx2y2 Ryd( 4d) 0.00006 6.92564 80 O 3 dz2 Ryd( 3d) 0.00191 1.70899 81 O 3 dz2 Ryd( 4d) 0.00001 6.85403 82 H 4 S Val( 1S) 0.81599 -0.07229 83 H 4 S Ryd( 2S) 0.00057 0.39030 84 H 4 S Ryd( 3S) 0.00018 2.15577 85 H 4 px Ryd( 2p) 0.00009 1.94865 86 H 4 py Ryd( 2p) 0.00070 2.75973 87 H 4 pz Ryd( 2p) 0.00010 1.66124 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.36494 1.99949 3.60312 0.03245 5.63506 N 2 -0.12493 1.99967 5.09500 0.03027 7.12493 O 3 -0.42238 1.99985 6.39653 0.02599 8.42238 H 4 0.18238 0.00000 0.81599 0.00163 0.81762 ======================================================================= * Total * -0.00000 5.99901 15.91064 0.09034 22.00000 Natural Population -------------------------------------------------------- Core 5.99901 ( 99.9836% of 6) Valence 15.91064 ( 99.4415% of 16) Natural Minimal Basis 21.90966 ( 99.5893% of 22) Natural Rydberg Basis 0.09034 ( 0.4107% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.67)3S( 0.01)3p( 0.01)4d( 0.01)5p( 0.01) N 2 [core]2S( 1.69)2p( 3.40)3d( 0.02) O 3 [core]2S( 1.78)2p( 4.61)3p( 0.01)3d( 0.02) H 4 1S( 0.82) 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 21.67258 0.32742 3 5 0 3 1 1 0.15 2(2) 1.90 21.23988 0.76012 3 5 0 3 1 1 0.78 3(3) 1.90 21.67258 0.32742 3 5 0 3 1 1 0.15 4(1) 1.80 21.67258 0.32742 3 5 0 3 0 1 0.15 5(2) 1.80 21.67258 0.32742 3 5 0 3 0 1 0.15 6(1) 1.70 21.67258 0.32742 3 5 0 3 0 1 0.15 7(2) 1.70 21.67258 0.32742 3 5 0 3 0 1 0.15 8(1) 1.60 21.67258 0.32742 3 5 0 3 0 1 0.15 9(2) 1.60 21.67258 0.32742 3 5 0 3 0 1 0.15 10(1) 1.50 21.67258 0.32742 3 5 0 3 0 1 0.15 11(2) 1.50 21.67258 0.32742 3 5 0 3 0 1 0.15 12(1) 1.80 21.67258 0.32742 3 5 0 3 0 1 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99902 ( 99.984% of 6) Valence Lewis 15.67357 ( 97.960% of 16) ================== ============================ Total Lewis 21.67258 ( 98.512% of 22) ----------------------------------------------------- Valence non-Lewis 0.29835 ( 1.356% of 22) Rydberg non-Lewis 0.02907 ( 0.132% of 22) ================== ============================ Total non-Lewis 0.32742 ( 1.488% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98025) BD ( 1) C 1 - N 2 ( 44.01%) 0.6634* C 1 s( 34.78%)p 1.87( 65.11%)d 0.00( 0.10%) 0.0000 0.5874 -0.0523 -0.0040 0.0005 0.7186 -0.0469 -0.0083 -0.0013 -0.3638 0.0048 0.0106 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0092 0.0036 -0.0166 -0.0016 ( 55.99%) 0.7483* N 2 s( 33.61%)p 1.96( 65.79%)d 0.02( 0.60%) 0.0000 0.5772 -0.0543 0.0002 -0.0003 -0.5387 0.0058 0.0038 0.0010 0.6060 -0.0181 -0.0069 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0607 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0143 -0.0015 -0.0454 -0.0019 2. (1.99770) BD ( 2) C 1 - N 2 ( 34.02%) 0.5833* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9977 0.0423 0.0314 0.0008 0.0000 0.0000 0.0360 -0.0108 -0.0187 -0.0113 0.0000 0.0000 0.0000 0.0000 ( 65.98%) 0.8123* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 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 0.9976 0.0077 0.0088 0.0018 0.0000 0.0000 -0.0486 -0.0007 0.0479 -0.0026 0.0000 0.0000 0.0000 0.0000 3. (1.97729) BD ( 1) C 1 - O 3 ( 35.50%) 0.5958* C 1 s( 27.24%)p 2.66( 72.60%)d 0.01( 0.16%) -0.0000 0.5207 -0.0365 -0.0012 -0.0008 -0.6824 0.0426 -0.0030 -0.0051 -0.5081 0.0130 0.0129 0.0024 0.0000 0.0000 0.0000 0.0000 0.0317 0.0112 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0004 -0.0217 0.0009 ( 64.50%) 0.8031* O 3 s( 27.97%)p 2.56( 71.62%)d 0.01( 0.41%) 0.0000 0.5277 -0.0353 0.0001 -0.0002 0.3571 -0.0008 -0.0081 -0.0034 0.7670 -0.0174 -0.0019 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0511 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0029 -0.0370 -0.0014 4. (1.99473) BD ( 1) C 1 - H 4 ( 60.57%) 0.7783* C 1 s( 38.49%)p 1.60( 61.48%)d 0.00( 0.03%) -0.0000 0.6182 0.0524 0.0027 0.0005 -0.1089 -0.0017 0.0042 0.0005 0.7758 0.0305 -0.0088 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0059 0.0001 -0.0053 ( 39.43%) 0.6280* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0041 0.0008 0.0030 -0.0259 0.0000 5. (1.92604) BD ( 1) N 2 - O 3 ( 31.80%) 0.5639* N 2 s( 0.09%)p99.99( 99.05%)d 9.83( 0.86%) -0.0004 0.0234 -0.0171 -0.0059 -0.0006 -0.7306 0.0021 -0.0038 0.0049 -0.6757 -0.0009 -0.0125 0.0039 0.0000 0.0000 0.0000 0.0000 0.0114 0.0031 0.0000 0.0000 0.0000 0.0000 0.0897 -0.0084 -0.0181 -0.0009 ( 68.20%) 0.8258* O 3 s( 0.30%)p99.99( 99.29%)d 1.38( 0.41%) -0.0001 0.0513 -0.0186 0.0033 -0.0004 0.8884 -0.0009 -0.0045 -0.0054 -0.4511 -0.0011 -0.0069 0.0014 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0588 -0.0029 -0.0145 -0.0013 6. (1.99949) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. (1.99967) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0004 -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 -0.0000 -0.0000 -0.0000 8. (1.99985) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99055) LP ( 1) N 2 s( 66.56%)p 0.50( 33.38%)d 0.00( 0.07%) -0.0003 0.8156 0.0207 -0.0001 0.0001 0.4056 0.0095 -0.0073 0.0020 -0.4111 0.0002 0.0078 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0232 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0002 0.0112 0.0002 10. (1.99333) LP ( 1) O 3 s( 71.85%)p 0.39( 28.13%)d 0.00( 0.02%) -0.0002 0.8475 0.0143 0.0001 0.0001 -0.2779 0.0012 0.0050 -0.0040 -0.4516 0.0065 0.0054 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0053 0.0009 0.0053 0.0006 11. (1.81369) LP ( 2) O 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 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 0.9985 0.0168 0.0067 0.0015 0.0000 0.0000 0.0315 -0.0006 0.0420 -0.0023 0.0000 0.0000 0.0000 0.0000 12. (0.00795) RY*( 1) C 1 s( 58.33%)p 0.69( 40.22%)d 0.02( 1.46%) -0.0000 0.0318 0.7607 -0.0581 -0.0134 0.0169 0.1411 -0.0477 0.0145 -0.0468 -0.6083 0.0848 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0355 0.0000 0.0000 0.0000 0.0000 0.1055 -0.0032 0.0415 -0.0204 13. (0.00310) RY*( 2) C 1 s( 0.00%)p 1.00( 2.84%)d34.24( 97.16%) 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 -0.0385 0.1315 0.0759 -0.0620 0.0000 0.0000 0.8494 -0.3413 0.3148 -0.1861 0.0000 0.0000 0.0000 0.0000 14. (0.00306) RY*( 3) C 1 s( 0.58%)p99.99( 70.68%)d49.51( 28.74%) 0.0000 0.0007 -0.0306 -0.0463 0.0522 -0.0501 -0.8014 0.1115 -0.0848 0.0104 -0.1622 -0.0778 0.0996 -0.0000 -0.0000 -0.0000 -0.0000 0.1443 -0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.5088 0.0762 -0.0214 0.0350 15. (0.00200) RY*( 4) C 1 s( 1.27%)p32.72( 41.55%)d45.03( 57.18%) -0.0000 0.0005 0.1045 0.0068 -0.0416 -0.0269 -0.4794 0.3341 0.0576 -0.0254 -0.1013 0.1764 -0.1673 -0.0000 -0.0000 -0.0000 -0.0000 -0.0881 -0.0363 -0.0000 -0.0000 -0.0000 -0.0000 -0.7406 -0.0627 0.0490 -0.0890 16. (0.00005) RY*( 5) C 1 s( 11.61%)p 4.56( 52.93%)d 3.05( 35.45%) 17. (0.00000) RY*( 6) C 1 s( 81.99%)p 0.00( 0.24%)d 0.22( 17.76%) 18. (0.00001) RY*( 7) C 1 s( 34.40%)p 1.89( 64.92%)d 0.02( 0.69%) 19. (0.00000) RY*( 8) C 1 s( 1.90%)p49.97( 94.78%)d 1.75( 3.32%) 20. (0.00001) RY*( 9) C 1 s( 1.15%)p83.09( 95.89%)d 2.56( 2.96%) 21. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 22. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 23. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 24. (0.00000) RY*(13) C 1 s( 11.71%)p 3.43( 40.12%)d 4.11( 48.17%) 25. (0.00000) RY*(14) C 1 s( 0.12%)p 2.84( 0.33%)d99.99( 99.55%) 26. (0.00000) RY*(15) C 1 s( 94.81%)p 0.05( 5.13%)d 0.00( 0.06%) 27. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 28. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 29. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 30. (0.00000) RY*(19) C 1 s( 1.29%)p71.66( 92.24%)d 5.03( 6.47%) 31. (0.00000) RY*(20) C 1 s( 0.03%)p 5.24( 0.16%)d99.99( 99.81%) 32. (0.00000) RY*(21) C 1 s( 0.20%)p 7.15( 1.42%)d99.99( 98.38%) 33. (0.00000) RY*(22) C 1 s( 0.10%)p 2.01( 0.20%)d99.99( 99.70%) 34. (0.00313) RY*( 1) N 2 s( 16.55%)p 4.66( 77.06%)d 0.39( 6.39%) -0.0000 0.0081 0.4051 0.0335 -0.0161 -0.0113 -0.6579 -0.0607 0.0903 0.0201 -0.5671 0.0603 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 0.1512 -0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.1112 -0.1685 -0.0103 0.0030 35. (0.00134) RY*( 2) N 2 s( 0.00%)p 1.00( 67.41%)d 0.48( 32.59%) 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 -0.0072 0.8163 0.0207 0.0855 0.0000 0.0000 0.3747 0.0803 0.3848 -0.1761 0.0000 0.0000 0.0000 0.0000 36. (0.00071) RY*( 3) N 2 s( 25.91%)p 2.65( 68.55%)d 0.21( 5.55%) 0.0000 0.0212 0.3984 -0.3161 0.0023 -0.0392 -0.3564 0.1821 0.2285 0.0179 0.6555 -0.0678 -0.1923 0.0000 0.0000 0.0000 0.0000 -0.0029 0.1105 0.0000 0.0000 0.0000 0.0000 -0.0871 0.0508 0.1817 0.0075 37. (0.00041) RY*( 4) N 2 s( 10.16%)p 2.35( 23.82%)d 6.50( 66.02%) 0.0000 0.0174 -0.1771 0.2643 0.0036 -0.0477 -0.2462 0.0633 -0.2521 0.0117 0.2073 0.0531 0.2487 0.0000 0.0000 0.0000 0.0000 0.7023 -0.0693 0.0000 0.0000 0.0000 0.0000 -0.3808 0.1276 -0.0250 0.0138 38. (0.00003) RY*( 5) N 2 s( 13.36%)p 1.70( 22.67%)d 4.79( 63.97%) 39. (0.00000) RY*( 6) N 2 s( 4.52%)p19.11( 86.35%)d 2.02( 9.13%) 40. (0.00000) RY*( 7) N 2 s( 51.38%)p 0.42( 21.61%)d 0.53( 27.02%) 41. (0.00000) RY*( 8) N 2 s( 1.10%)p70.92( 77.69%)d19.37( 21.22%) 42. (0.00000) RY*( 9) N 2 s( 1.82%)p48.99( 89.06%)d 5.02( 9.12%) 43. (0.00000) RY*(10) N 2 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 44. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 45. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00(100.00%) 46. (0.00000) RY*(13) N 2 s( 72.44%)p 0.29( 21.13%)d 0.09( 6.42%) 47. (0.00000) RY*(14) N 2 s( 0.58%)p 2.35( 1.35%)d99.99( 98.07%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 50. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 12.78%)d 6.82( 87.22%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 2.16%)d45.32( 97.84%) 52. (0.00000) RY*(19) N 2 s( 0.88%)p13.81( 12.21%)d98.25( 86.90%) 53. (0.00000) RY*(20) N 2 s( 0.74%)p 5.10( 3.80%)d99.99( 95.45%) 54. (0.00000) RY*(21) N 2 s( 0.32%)p99.99( 96.40%)d10.29( 3.28%) 55. (0.00000) RY*(22) N 2 s( 0.02%)p 3.07( 0.05%)d99.99( 99.93%) 56. (0.00339) RY*( 1) O 3 s( 25.51%)p 2.84( 72.48%)d 0.08( 2.00%) 0.0000 0.0005 0.5030 0.0451 -0.0080 0.0126 0.7164 -0.0283 -0.0722 0.0085 -0.4170 0.1759 -0.0235 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0562 0.0000 0.0000 0.0000 0.0000 0.0411 -0.1201 -0.0168 0.0176 57. (0.00221) RY*( 2) O 3 s( 0.00%)p 1.00( 90.42%)d 0.11( 9.58%) 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 -0.0120 0.9502 -0.0067 0.0332 0.0000 0.0000 -0.2597 -0.0743 0.0927 -0.1196 0.0000 0.0000 0.0000 0.0000 58. (0.00037) RY*( 3) O 3 s( 0.09%)p99.99( 35.02%)d99.99( 64.88%) 0.0000 0.0152 -0.0098 0.0232 0.0074 0.0271 0.2077 -0.1133 0.1440 0.0397 0.4306 0.2085 0.2057 -0.0000 -0.0000 -0.0000 -0.0000 -0.7780 0.0620 -0.0000 -0.0000 -0.0000 -0.0000 0.1894 0.0502 -0.0357 0.0101 59. (0.00021) RY*( 4) O 3 s( 34.71%)p 1.78( 61.96%)d 0.10( 3.33%) -0.0000 0.0029 0.4322 -0.3997 -0.0235 0.0056 0.0952 -0.2687 -0.1353 0.0152 0.5092 -0.4744 -0.1881 -0.0000 -0.0000 -0.0000 -0.0000 0.1364 -0.0980 -0.0000 -0.0000 -0.0000 -0.0000 0.0680 0.0037 0.0163 0.0144 60. (0.00003) RY*( 5) O 3 s( 5.17%)p 3.76( 19.43%)d14.59( 75.41%) 61. (0.00000) RY*( 6) O 3 s( 4.98%)p18.70( 93.15%)d 0.38( 1.87%) 62. (0.00000) RY*( 7) O 3 s( 26.08%)p 2.11( 54.95%)d 0.73( 18.96%) 63. (0.00000) RY*( 8) O 3 s( 99.92%)p 0.00( 0.02%)d 0.00( 0.05%) 64. (0.00000) RY*( 9) O 3 s( 1.93%)p48.35( 93.20%)d 2.53( 4.87%) 65. (0.00000) RY*(10) O 3 s( 77.24%)p 0.28( 21.74%)d 0.01( 1.01%) 66. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%) 68. (0.00000) RY*(13) O 3 s( 15.49%)p 5.37( 83.22%)d 0.08( 1.29%) 69. (0.00000) RY*(14) O 3 s( 0.76%)p 0.67( 0.51%)d99.99( 98.72%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 7.04%)d13.20( 92.96%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 1.31%)d75.19( 98.69%) 74. (0.00000) RY*(19) O 3 s( 2.76%)p 5.65( 15.62%)d29.54( 81.61%) 75. (0.00000) RY*(20) O 3 s( 0.33%)p 3.77( 1.23%)d99.99( 98.44%) 76. (0.00000) RY*(21) O 3 s( 4.86%)p 9.96( 48.37%)d 9.63( 46.77%) 77. (0.00000) RY*(22) O 3 s( 0.04%)p 1.21( 0.05%)d99.99( 99.91%) 78. (0.00059) RY*( 1) H 4 s( 98.26%)p 0.02( 1.74%) 0.0008 0.9911 -0.0163 -0.0220 -0.1300 0.0000 79. (0.00019) RY*( 2) H 4 s( 87.41%)p 0.14( 12.59%) 0.0081 0.0531 0.9334 -0.1620 0.3157 0.0000 80. (0.00010) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 81. (0.00008) RY*( 4) H 4 s( 11.95%)p 7.37( 88.05%) 82. (0.00007) RY*( 5) H 4 s( 2.45%)p39.79( 97.55%) 83. (0.00554) BD*( 1) C 1 - N 2 ( 55.99%) 0.7483* C 1 s( 34.78%)p 1.87( 65.11%)d 0.00( 0.10%) 0.0000 0.5874 -0.0523 -0.0040 0.0005 0.7186 -0.0469 -0.0083 -0.0013 -0.3638 0.0048 0.0106 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0092 0.0036 -0.0166 -0.0016 ( 44.01%) -0.6634* N 2 s( 33.61%)p 1.96( 65.79%)d 0.02( 0.60%) 0.0000 0.5772 -0.0543 0.0002 -0.0003 -0.5387 0.0058 0.0038 0.0010 0.6060 -0.0181 -0.0069 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0607 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0143 -0.0015 -0.0454 -0.0019 84. (0.18187) BD*( 2) C 1 - N 2 ( 65.98%) 0.8123* C 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9977 0.0423 0.0314 0.0008 0.0000 0.0000 0.0360 -0.0108 -0.0187 -0.0113 0.0000 0.0000 0.0000 0.0000 ( 34.02%) -0.5833* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 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 0.9976 0.0077 0.0088 0.0018 0.0000 0.0000 -0.0486 -0.0007 0.0479 -0.0026 0.0000 0.0000 0.0000 0.0000 85. (0.02406) BD*( 1) C 1 - O 3 ( 64.50%) 0.8031* C 1 s( 27.24%)p 2.66( 72.60%)d 0.01( 0.16%) -0.0000 0.5207 -0.0365 -0.0012 -0.0008 -0.6824 0.0426 -0.0030 -0.0051 -0.5081 0.0130 0.0129 0.0024 0.0000 0.0000 0.0000 0.0000 0.0317 0.0112 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0004 -0.0217 0.0009 ( 35.50%) -0.5958* O 3 s( 27.97%)p 2.56( 71.62%)d 0.01( 0.41%) 0.0000 0.5277 -0.0353 0.0001 -0.0002 0.3571 -0.0008 -0.0081 -0.0034 0.7670 -0.0174 -0.0019 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0511 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0029 -0.0370 -0.0014 86. (0.04956) BD*( 1) C 1 - H 4 ( 39.43%) 0.6280* C 1 s( 38.49%)p 1.60( 61.48%)d 0.00( 0.03%) 0.0000 -0.6182 -0.0524 -0.0027 -0.0005 0.1089 0.0017 -0.0042 -0.0005 -0.7758 -0.0305 0.0088 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0073 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0151 0.0059 -0.0001 0.0053 ( 60.57%) -0.7783* H 4 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0041 -0.0008 -0.0030 0.0259 -0.0000 87. (0.03731) BD*( 1) N 2 - O 3 ( 68.20%) 0.8258* N 2 s( 0.09%)p99.99( 99.05%)d 9.83( 0.86%) -0.0004 0.0234 -0.0171 -0.0059 -0.0006 -0.7306 0.0021 -0.0038 0.0049 -0.6757 -0.0009 -0.0125 0.0039 0.0000 0.0000 0.0000 0.0000 0.0114 0.0031 0.0000 0.0000 0.0000 0.0000 0.0897 -0.0084 -0.0181 -0.0009 ( 31.80%) -0.5639* O 3 s( 0.30%)p99.99( 99.29%)d 1.38( 0.41%) -0.0001 0.0513 -0.0186 0.0033 -0.0004 0.8884 -0.0009 -0.0045 -0.0054 -0.4511 -0.0011 -0.0069 0.0014 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0588 -0.0029 -0.0145 -0.0013 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 90.0 320.0 90.0 332.4 12.4 90.0 132.3 7.7 2. BD ( 2) C 1 - N 2 90.0 320.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - O 3 90.0 231.1 90.0 216.5 14.6 90.0 65.2 14.1 4. BD ( 1) C 1 - H 4 90.0 99.2 90.0 97.6 1.6 -- -- -- 5. BD ( 1) N 2 - O 3 90.0 186.7 90.0 223.3 36.6 90.0 332.5 34.2 9. LP ( 1) N 2 -- -- 90.0 315.5 -- -- -- -- 10. LP ( 1) O 3 -- -- 90.0 238.2 -- -- -- -- 11. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 84. BD*( 2) C 1 - N 2 90.0 320.0 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 / 56. RY*( 1) O 3 1.76 1.93 0.052 1. BD ( 1) C 1 - N 2 / 86. BD*( 1) C 1 - H 4 2.57 1.25 0.051 1. BD ( 1) C 1 - N 2 / 87. BD*( 1) N 2 - O 3 4.37 0.84 0.054 2. BD ( 2) C 1 - N 2 / 57. RY*( 2) O 3 1.43 1.06 0.035 2. BD ( 2) C 1 - N 2 / 84. BD*( 2) C 1 - N 2 2.12 0.35 0.026 3. BD ( 1) C 1 - O 3 / 34. RY*( 1) N 2 1.22 1.91 0.043 3. BD ( 1) C 1 - O 3 / 36. RY*( 3) N 2 0.58 1.88 0.030 3. BD ( 1) C 1 - O 3 / 86. BD*( 1) C 1 - H 4 1.04 1.24 0.032 3. BD ( 1) C 1 - O 3 / 87. BD*( 1) N 2 - O 3 6.11 0.83 0.064 4. BD ( 1) C 1 - H 4 / 34. RY*( 1) N 2 1.01 1.61 0.036 4. BD ( 1) C 1 - H 4 / 56. RY*( 1) O 3 0.92 1.62 0.034 5. BD ( 1) N 2 - O 3 / 14. RY*( 3) C 1 2.03 2.18 0.060 5. BD ( 1) N 2 - O 3 / 15. RY*( 4) C 1 1.76 2.85 0.064 5. BD ( 1) N 2 - O 3 / 78. RY*( 1) H 4 0.53 0.79 0.019 5. BD ( 1) N 2 - O 3 / 83. BD*( 1) C 1 - N 2 6.06 0.98 0.070 5. BD ( 1) N 2 - O 3 / 85. BD*( 1) C 1 - O 3 14.65 0.78 0.096 5. BD ( 1) N 2 - O 3 / 86. BD*( 1) C 1 - H 4 25.84 0.69 0.120 6. CR ( 1) C 1 / 36. RY*( 3) N 2 1.01 11.13 0.095 6. CR ( 1) C 1 / 83. BD*( 1) C 1 - N 2 0.59 10.78 0.071 7. CR ( 1) N 2 / 12. RY*( 1) C 1 2.75 15.62 0.186 7. CR ( 1) N 2 / 14. RY*( 3) C 1 0.99 15.98 0.113 7. CR ( 1) N 2 / 86. BD*( 1) C 1 - H 4 1.13 14.49 0.116 8. CR ( 1) O 3 / 12. RY*( 1) C 1 1.23 20.41 0.142 8. CR ( 1) O 3 / 14. RY*( 3) C 1 0.82 20.77 0.117 8. CR ( 1) O 3 / 15. RY*( 4) C 1 0.52 21.44 0.094 8. CR ( 1) O 3 / 86. BD*( 1) C 1 - H 4 0.53 19.28 0.091 9. LP ( 1) N 2 / 12. RY*( 1) C 1 7.60 2.06 0.112 9. LP ( 1) N 2 / 14. RY*( 3) C 1 1.87 2.42 0.060 9. LP ( 1) N 2 / 16. RY*( 5) C 1 0.60 3.48 0.041 9. LP ( 1) N 2 / 18. RY*( 7) C 1 0.69 1.99 0.033 9. LP ( 1) N 2 / 26. RY*( 15) C 1 0.53 11.04 0.068 9. LP ( 1) N 2 / 85. BD*( 1) C 1 - O 3 1.06 1.02 0.029 9. LP ( 1) N 2 / 86. BD*( 1) C 1 - H 4 2.79 0.93 0.046 9. LP ( 1) N 2 / 87. BD*( 1) N 2 - O 3 0.93 0.52 0.020 10. LP ( 1) O 3 / 12. RY*( 1) C 1 3.90 2.26 0.084 10. LP ( 1) O 3 / 14. RY*( 3) C 1 1.29 2.62 0.052 10. LP ( 1) O 3 / 15. RY*( 4) C 1 1.35 3.29 0.060 10. LP ( 1) O 3 / 19. RY*( 8) C 1 0.53 2.29 0.031 10. LP ( 1) O 3 / 83. BD*( 1) C 1 - N 2 0.55 1.42 0.025 10. LP ( 1) O 3 / 86. BD*( 1) C 1 - H 4 1.86 1.13 0.041 10. LP ( 1) O 3 / 87. BD*( 1) N 2 - O 3 1.19 0.71 0.026 11. LP ( 2) O 3 / 13. RY*( 2) C 1 2.59 2.01 0.068 11. LP ( 2) O 3 / 28. RY*( 17) C 1 0.53 2.71 0.035 11. LP ( 2) O 3 / 84. BD*( 2) C 1 - N 2 43.70 0.30 0.102 84. BD*( 2) C 1 - N 2 / 21. RY*( 10) C 1 0.87 0.98 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHNO) 1. BD ( 1) C 1 - N 2 1.98025 -0.95561 87(g),86(g),56(v) 2. BD ( 2) C 1 - N 2 1.99770 -0.38572 84(g),57(v) 3. BD ( 1) C 1 - O 3 1.97729 -0.94562 87(g),34(v),86(g),36(v) 4. BD ( 1) C 1 - H 4 1.99473 -0.64462 34(v),56(v) 5. BD ( 1) N 2 - O 3 1.92604 -0.39294 86(v),85(g),83(g),14(v) 15(v),78(r) 6. CR ( 1) C 1 1.99949 -10.19192 36(v),83(g) 7. CR ( 1) N 2 1.99967 -14.19540 12(v),86(v),14(v) 8. CR ( 1) O 3 1.99985 -18.98377 12(v),14(v),86(v),15(v) 9. LP ( 1) N 2 1.99055 -0.63352 12(v),86(v),14(v),85(v) 87(g),18(v),16(v),26(v) 10. LP ( 1) O 3 1.99333 -0.83016 12(v),86(v),15(v),14(v) 87(g),83(v),19(v) 11. LP ( 2) O 3 1.81369 -0.33266 84(v),13(v),28(v) 12. RY*( 1) C 1 0.00795 1.42820 13. RY*( 2) C 1 0.00310 1.67839 14. RY*( 3) C 1 0.00306 1.78717 15. RY*( 4) C 1 0.00200 2.45491 16. RY*( 5) C 1 0.00005 2.84657 17. RY*( 6) C 1 0.00000 10.66803 18. RY*( 7) C 1 0.00001 1.35614 19. RY*( 8) C 1 0.00000 1.46101 20. RY*( 9) C 1 0.00001 1.05256 21. RY*( 10) C 1 0.00000 0.94674 22. RY*( 11) C 1 0.00000 1.35581 23. RY*( 12) C 1 0.00000 1.01964 24. RY*( 13) C 1 0.00000 3.37382 25. RY*( 14) C 1 0.00000 2.68266 26. RY*( 15) C 1 0.00000 10.40329 27. RY*( 16) C 1 0.00000 2.74648 28. RY*( 17) C 1 0.00000 2.37252 29. RY*( 18) C 1 0.00000 2.31806 30. RY*( 19) C 1 0.00000 0.57874 31. RY*( 20) C 1 0.00000 2.55375 32. RY*( 21) C 1 0.00000 2.59340 33. RY*( 22) C 1 0.00000 2.32267 34. RY*( 1) N 2 0.00313 0.96394 35. RY*( 2) N 2 0.00134 0.75870 36. RY*( 3) N 2 0.00071 0.93581 37. RY*( 4) N 2 0.00041 1.39817 38. RY*( 5) N 2 0.00003 1.30891 39. RY*( 6) N 2 0.00000 2.96191 40. RY*( 7) N 2 0.00000 1.63944 41. RY*( 8) N 2 0.00000 1.61178 42. RY*( 9) N 2 0.00000 2.97327 43. RY*( 10) N 2 0.00000 34.64262 44. RY*( 11) N 2 0.00000 1.54965 45. RY*( 12) N 2 0.00000 2.70962 46. RY*( 13) N 2 0.00000 1.20773 47. RY*( 14) N 2 0.00000 4.81086 48. RY*( 15) N 2 0.00000 1.09386 49. RY*( 16) N 2 0.00000 4.63668 50. RY*( 17) N 2 0.00000 1.04693 51. RY*( 18) N 2 0.00000 4.62583 52. RY*( 19) N 2 0.00000 1.27686 53. RY*( 20) N 2 0.00000 4.64971 54. RY*( 21) N 2 0.00000 1.54526 55. RY*( 22) N 2 0.00000 4.81581 56. RY*( 1) O 3 0.00339 0.97114 57. RY*( 2) O 3 0.00221 0.67527 58. RY*( 3) O 3 0.00037 1.52908 59. RY*( 4) O 3 0.00021 1.16693 60. RY*( 5) O 3 0.00003 1.63929 61. RY*( 6) O 3 0.00000 4.52522 62. RY*( 7) O 3 0.00000 1.24793 63. RY*( 8) O 3 0.00000 49.56061 64. RY*( 9) O 3 0.00000 4.75002 65. RY*( 10) O 3 0.00000 1.13045 66. RY*( 11) O 3 0.00000 1.32964 67. RY*( 12) O 3 0.00000 4.35511 68. RY*( 13) O 3 0.00000 1.26129 69. RY*( 14) O 3 0.00000 6.78734 70. RY*( 15) O 3 0.00000 1.48742 71. RY*( 16) O 3 0.00000 6.68370 72. RY*( 17) O 3 0.00000 1.46643 73. RY*( 18) O 3 0.00000 6.64063 74. RY*( 19) O 3 0.00000 1.56617 75. RY*( 20) O 3 0.00000 6.80059 76. RY*( 21) O 3 0.00000 1.30262 77. RY*( 22) O 3 0.00000 6.83844 78. RY*( 1) H 4 0.00059 0.40172 79. RY*( 2) H 4 0.00019 2.33447 80. RY*( 3) H 4 0.00010 1.66124 81. RY*( 4) H 4 0.00008 2.58181 82. RY*( 5) H 4 0.00007 1.93247 83. BD*( 1) C 1 - N 2 0.00554 0.58959 84. BD*( 2) C 1 - N 2 0.18187 -0.03566 21(g) 85. BD*( 1) C 1 - O 3 0.02406 0.38366 86. BD*( 1) C 1 - H 4 0.04956 0.29886 87. BD*( 1) N 2 - O 3 0.03731 -0.11670 ------------------------------- Total Lewis 21.67258 ( 98.5117%) Valence non-Lewis 0.29835 ( 1.3561%) Rydberg non-Lewis 0.02907 ( 0.1321%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHON sin glet acyl nitrene or oxazirene (atoms only)\\0,1\C\N,1,1.251969161\O,1 ,1.301289002,2,88.91450744\H,1,1.085922803,2,139.1567955,3,180.,0\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-168.596201\RMSD=3.852e-09\Dipole= -0.8969187,0.,-0.8378103\Quadrupole=0.3242177,-0.3387737,0.014556,0.,1 .4906595,0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 1 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:05:47 2026.