Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391102/Gau-2134219.inp" -scrdir="/scratch/webmo-1704971/391102/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2134220. 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 3-Jul-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; --------------- CH3ON formamide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.35816 B2 1.00883 B3 1.006 B4 1.21093 B5 1.1056 A1 119.28748 A2 121.33955 A3 124.78875 A4 112.5482 D1 180. D2 0. D3 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 1.358156 3 1 0 0.879877 0.000000 1.851667 4 1 0 -0.859228 0.000000 1.881387 5 8 0 0.994492 0.000000 -0.690900 6 1 0 -1.021086 0.000000 -0.423954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358156 0.000000 3 H 2.050086 1.008829 0.000000 4 H 2.068306 1.006003 1.739358 0.000000 5 O 1.210932 2.277640 2.545149 3.170636 0.000000 6 H 1.105601 2.053907 2.965149 2.311016 2.033178 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 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 0.419797 -0.000000 2 7 0 -0.937620 -0.562779 0.000000 3 1 0 -0.641763 -1.527250 0.000000 4 1 0 -1.920459 -0.348138 0.000000 5 8 0 1.196450 0.233078 -0.000000 6 1 0 -0.446036 1.431432 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5036571 11.3773070 9.8523112 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 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 **** 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 **** 5 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 **** 6 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 78 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.2567179218 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 99 RedAO= T EigKep= 9.02D-04 NBF= 72 27 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 72 27 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') (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') (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=27156521. 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) = -169.957728358 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (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 -- -19.10346 -14.35284 -10.28243 -1.05157 -0.92492 Alpha occ. eigenvalues -- -0.64025 -0.57148 -0.49524 -0.42978 -0.41961 Alpha occ. eigenvalues -- -0.29181 -0.27369 Alpha virt. eigenvalues -- -0.00674 0.00147 0.02196 0.04899 0.05988 Alpha virt. eigenvalues -- 0.08856 0.09311 0.12755 0.13870 0.17060 Alpha virt. eigenvalues -- 0.19274 0.20667 0.23980 0.24857 0.27772 Alpha virt. eigenvalues -- 0.29935 0.32791 0.41845 0.47260 0.49179 Alpha virt. eigenvalues -- 0.51067 0.57678 0.61471 0.65374 0.65442 Alpha virt. eigenvalues -- 0.67407 0.74390 0.78920 0.79949 0.87883 Alpha virt. eigenvalues -- 0.93141 0.96810 1.02155 1.05997 1.10069 Alpha virt. eigenvalues -- 1.13585 1.22089 1.28627 1.31957 1.38905 Alpha virt. eigenvalues -- 1.48490 1.52947 1.57700 1.67157 1.71898 Alpha virt. eigenvalues -- 1.74679 1.75611 1.80189 1.90506 2.05125 Alpha virt. eigenvalues -- 2.08142 2.19700 2.27459 2.43593 2.50554 Alpha virt. eigenvalues -- 2.58912 2.66353 2.75950 2.76207 2.80649 Alpha virt. eigenvalues -- 3.11585 3.21962 3.31278 3.35798 3.36861 Alpha virt. eigenvalues -- 3.40396 3.69679 3.82003 3.92605 4.80005 Alpha virt. eigenvalues -- 4.82258 4.89706 4.92434 5.00766 5.03405 Alpha virt. eigenvalues -- 5.14220 5.30822 5.45669 6.04524 6.80901 Alpha virt. eigenvalues -- 6.85083 7.02434 7.20993 7.24079 24.04312 Alpha virt. eigenvalues -- 35.57315 49.96704 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.10346 -14.35284 -10.28243 -1.05157 -0.92492 1 1 C 1S 0.00000 0.00002 0.56303 -0.07206 -0.01999 2 2S -0.00002 -0.00002 0.46301 -0.10964 -0.03115 3 2PX 0.00027 -0.00029 -0.00030 0.07299 -0.09186 4 2PY -0.00005 -0.00031 -0.00045 -0.02631 -0.03699 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00089 0.00084 0.02138 0.28690 0.08264 7 3PX -0.00011 0.00064 0.00319 0.08007 -0.11682 8 3PY 0.00001 0.00054 -0.00099 -0.03581 -0.05240 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00927 0.00628 0.00900 0.03222 0.03731 11 4PX 0.00487 0.00033 0.00339 -0.01003 -0.02177 12 4PY -0.00393 -0.00231 -0.00377 0.01763 -0.01131 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00074 -0.00279 -0.00216 0.01197 0.01803 15 5PX -0.00071 0.00103 0.00179 0.00448 -0.01173 16 5PY -0.00040 0.00088 -0.00110 0.00095 -0.00622 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00020 0.00011 -0.00113 -0.01227 -0.00254 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 -0.00020 0.00007 0.00076 0.01339 -0.00706 22 6D-2 0.00009 -0.00013 -0.00010 -0.00197 0.01104 23 7D 0 -0.00085 -0.00037 -0.00272 -0.00400 -0.00297 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 -0.00145 -0.00038 0.00132 0.01267 -0.00442 27 7D-2 -0.00018 -0.00190 -0.00094 -0.00155 0.01520 28 2 N 1S 0.00000 0.55733 -0.00005 -0.03302 -0.10614 29 2S -0.00000 0.46567 -0.00010 -0.05173 -0.16711 30 2PX 0.00006 -0.00004 0.00034 0.01681 0.00398 31 2PY 0.00007 0.00001 0.00040 0.01002 0.01243 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00019 0.01630 0.00155 0.14104 0.45885 34 3PX -0.00025 -0.00025 -0.00066 0.02665 0.01016 35 3PY -0.00032 -0.00032 -0.00084 0.01746 0.02149 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00241 -0.00695 -0.00843 0.09295 0.29381 38 4PX -0.00383 -0.00312 -0.00409 0.02616 0.00036 39 4PY 0.00152 -0.00200 -0.00285 0.00083 0.01419 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00172 0.00324 0.00218 0.00622 -0.02388 42 5PX -0.00058 0.00137 -0.00150 -0.00055 -0.01135 43 5PY 0.00033 0.00088 0.00225 -0.00315 -0.01013 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00002 -0.00047 -0.00014 -0.00270 -0.00689 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 0.00004 -0.00002 0.00051 -0.00030 49 6D-2 0.00002 0.00004 0.00021 0.00178 0.00182 50 7D 0 0.00004 -0.00050 0.00152 -0.00139 -0.00655 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 -0.00056 -0.00018 0.00030 0.00226 -0.00214 54 7D-2 -0.00037 -0.00105 -0.00212 0.00327 0.00527 55 3 H 1S -0.00013 -0.00003 -0.00008 0.02038 0.07518 56 2S 0.00099 -0.00273 0.00049 0.01588 0.07714 57 3S 0.00120 0.00120 0.00110 -0.00886 -0.00465 58 4PX 0.00007 0.00061 -0.00026 -0.00069 -0.00547 59 4PY 0.00002 -0.00178 0.00009 0.00588 0.01860 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00015 0.00010 -0.00014 0.01608 0.08138 62 2S -0.00151 -0.00339 0.00007 0.02184 0.08163 63 3S -0.00047 0.00182 -0.00207 -0.00204 -0.01008 64 4PX -0.00018 -0.00182 -0.00002 0.00524 0.02037 65 4PY -0.00012 0.00037 -0.00018 -0.00056 -0.00343 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 O 1S 0.55130 0.00000 -0.00010 -0.09872 0.04498 68 2S 0.46974 0.00000 -0.00014 -0.15782 0.07227 69 2PX -0.00124 -0.00006 -0.00067 -0.07364 0.02179 70 2PY 0.00013 -0.00001 0.00010 0.00876 -0.01058 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.01403 0.00015 0.00168 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7D-2 -0.00013 -0.00038 0.00060 -0.00238 0.00359 94 6 H 1S -0.00018 -0.00016 0.00027 0.01955 0.01272 95 2S -0.00100 -0.00169 -0.00418 0.02098 0.01806 96 3S 0.00194 0.00088 0.00349 -0.01198 -0.00125 97 4PX -0.00064 0.00007 -0.00062 0.00411 -0.00176 98 4PY 0.00020 0.00047 0.00180 -0.00366 -0.00452 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.64025 -0.57148 -0.49524 -0.42978 -0.41961 1 1 C 1S -0.07452 -0.00922 0.02842 0.02038 0.00000 2 2S -0.11713 -0.01480 0.04494 0.03256 0.00000 3 2PX -0.09261 -0.00557 -0.05494 -0.14529 0.00000 4 2PY 0.02481 -0.11217 -0.15024 0.07384 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.17242 6 3S 0.33255 0.04953 -0.12889 -0.10839 0.00000 7 3PX -0.12255 -0.00937 -0.08345 -0.20421 0.00000 8 3PY 0.02754 -0.15728 -0.20306 0.10134 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25707 10 4S 0.20146 -0.01150 -0.13570 -0.06798 0.00000 11 4PX -0.03658 0.00227 -0.01331 -0.10450 0.00000 12 4PY 0.02276 -0.05081 -0.08191 0.04573 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0.00000 0.01766 83 5PZ 0.00000 0.00000 0.00621 84 6D 0 0.00000 0.00000 0.00000 0.00010 85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00012 86 6D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 89 7D 0 0.00000 0.00000 0.00000 0.00006 0.00000 90 7D+1 0.00000 0.00000 0.00000 0.00000 0.00024 91 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 92 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 93 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 94 6 H 1S -0.00001 -0.00241 -0.00000 -0.00000 0.00000 95 2S 0.00002 -0.00818 -0.00000 -0.00000 0.00000 96 3S 0.00080 -0.01053 -0.00000 -0.00000 -0.00000 97 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4PY -0.00002 0.00003 0.00000 -0.00000 0.00000 99 4PZ -0.00000 0.00000 0.00002 0.00000 0.00000 86 87 88 89 90 86 6D-1 0.00000 87 6D+2 0.00000 0.00029 88 6D-2 0.00000 -0.00000 0.00013 89 7D 0 -0.00000 0.00000 -0.00000 0.00022 90 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00227 91 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 92 7D+2 -0.00000 0.00020 -0.00000 0.00000 0.00000 93 7D-2 0.00000 0.00000 0.00017 -0.00000 0.00000 94 6 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 3S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 97 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 98 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 92 93 94 95 91 7D-1 0.00004 92 7D+2 0.00000 0.00075 93 7D-2 0.00000 0.00000 0.00127 94 6 H 1S 0.00000 -0.00001 0.00002 0.08245 95 2S 0.00000 -0.00005 0.00016 0.08493 0.17591 96 3S 0.00000 -0.00000 -0.00020 0.01831 0.05840 97 4PX -0.00000 0.00000 0.00003 0.00000 0.00000 98 4PY 0.00000 -0.00001 0.00002 0.00000 0.00000 99 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 96 3S 0.05613 97 4PX 0.00000 0.00034 98 4PY 0.00000 -0.00000 0.00160 99 4PZ 0.00000 0.00000 0.00000 0.00024 Gross orbital populations: 1 1 1 C 1S 1.10357 2 2S 0.88491 3 2PX 0.24758 4 2PY 0.23003 5 2PZ 0.15424 6 3S 0.78293 7 3PX 0.47250 8 3PY 0.49786 9 3PZ 0.37011 10 4S 0.26249 11 4PX 0.03558 12 4PY 0.14445 13 4PZ 0.22448 14 5S 0.05731 15 5PX 0.02127 16 5PY 0.01360 17 5PZ 0.01697 18 6D 0 0.00316 19 6D+1 0.00860 20 6D-1 0.00164 21 6D+2 0.01030 22 6D-2 0.01851 23 7D 0 0.00166 24 7D+1 0.05177 25 7D-1 0.00690 26 7D+2 0.04265 27 7D-2 0.09003 28 2 N 1S 1.09440 29 2S 0.89659 30 2PX 0.25259 31 2PY 0.25383 32 2PZ 0.31777 33 3S 0.85097 34 3PX 0.56499 35 3PY 0.56575 36 3PZ 0.68538 37 4S 0.57385 38 4PX 0.28431 39 4PY 0.28465 40 4PZ 0.61890 41 5S -0.07878 42 5PX 0.02303 43 5PY 0.02159 44 5PZ 0.07032 45 6D 0 0.00074 46 6D+1 0.00017 47 6D-1 0.00016 48 6D+2 0.00207 49 6D-2 0.00192 50 7D 0 0.00210 51 7D+1 0.00362 52 7D-1 0.00346 53 7D+2 0.00752 54 7D-2 0.00269 55 3 H 1S 0.27263 56 2S 0.42355 57 3S 0.02825 58 4PX 0.00733 59 4PY 0.02458 60 4PZ 0.01479 61 4 H 1S 0.27501 62 2S 0.43485 63 3S 0.02603 64 4PX 0.02507 65 4PY 0.00651 66 4PZ 0.01609 67 5 O 1S 1.08394 68 2S 0.90911 69 2PX 0.30621 70 2PY 0.37689 71 2PZ 0.28723 72 3S 1.01485 73 3PX 0.64538 74 3PY 0.76229 75 3PZ 0.60809 76 4S 0.88085 77 4PX 0.33340 78 4PY 0.57026 79 4PZ 0.49678 80 5S 0.06691 81 5PX 0.00720 82 5PY 0.05616 83 5PZ 0.02547 84 6D 0 0.00051 85 6D+1 0.00071 86 6D-1 0.00002 87 6D+2 0.00152 88 6D-2 0.00067 89 7D 0 0.00171 90 7D+1 0.01269 91 7D-1 0.00027 92 7D+2 0.00577 93 7D-2 0.00702 94 6 H 1S 0.27807 95 2S 0.51254 96 3S 0.10947 97 4PX 0.00466 98 4PY 0.01560 99 4PZ 0.00337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.523865 0.356224 -0.007887 -0.004912 0.438811 0.449004 2 N 0.356224 6.531195 0.337679 0.335071 -0.118627 -0.136940 3 H -0.007887 0.337679 0.431972 -0.019043 0.017593 0.010805 4 H -0.004912 0.335071 -0.019043 0.459387 0.006330 0.006733 5 O 0.438811 -0.118627 0.017593 0.006330 8.163667 -0.045866 6 H 0.449004 -0.136940 0.010805 0.006733 -0.045866 0.639965 Mulliken charges: 1 1 C 0.244895 2 N -0.304602 3 H 0.228881 4 H 0.216433 5 O -0.461908 6 H 0.076300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321195 2 N 0.140713 5 O -0.461908 Electronic spatial extent (au): = 146.9235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9643 Y= -0.6686 Z= -0.0000 Tot= 4.0203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7146 YY= -15.0391 ZZ= -19.2075 XY= -0.0847 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0609 YY= 2.6147 ZZ= -1.5538 XY= -0.0847 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.2646 YYY= -4.6456 ZZZ= -0.0000 XYY= -2.1864 XXY= -2.2737 XXZ= 0.0000 XZZ= 1.4290 YZZ= 0.4040 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.9381 YYYY= -42.2898 ZZZZ= -19.5091 XXXY= -13.9935 XXXZ= -0.0000 YYYX= -12.8703 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.7952 XXZZ= -23.4494 YYZZ= -12.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7360 N-N= 7.125671792180D+01 E-N=-5.412814775561D+02 KE= 1.693496069845D+02 Symmetry A' KE= 1.622811642193D+02 Symmetry A" KE= 7.068442765193D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.103458 29.128934 2 O -14.352837 22.048961 3 O -10.282431 15.956850 4 O -1.051565 2.591911 5 O -0.924918 2.132996 6 O -0.640252 1.673674 7 O -0.571476 1.416953 8 O -0.495237 1.650608 9 O -0.429780 2.273926 10 O -0.419606 1.554889 11 O -0.291811 1.979333 12 O -0.273686 2.265770 13 V -0.006742 0.472096 14 V 0.001473 1.772484 15 V 0.021958 0.380177 16 V 0.048993 0.290921 17 V 0.059884 0.281962 18 V 0.088563 0.454011 19 V 0.093106 0.389027 20 V 0.127553 0.679700 21 V 0.138704 0.510410 22 V 0.170605 0.827074 23 V 0.192741 0.624471 24 V 0.206667 0.625125 25 V 0.239797 0.698893 26 V 0.248572 0.607464 27 V 0.277721 0.782988 28 V 0.299351 0.834317 29 V 0.327909 2.114892 30 V 0.418449 1.473632 31 V 0.472596 1.318026 32 V 0.491788 1.224030 33 V 0.510666 1.403471 34 V 0.576779 1.797632 35 V 0.614707 1.444121 36 V 0.653741 2.231785 37 V 0.654415 1.261386 38 V 0.674074 2.337351 39 V 0.743895 1.575220 40 V 0.789198 2.474439 41 V 0.799488 1.980738 42 V 0.878830 1.597248 43 V 0.931407 1.751475 44 V 0.968104 1.797788 45 V 1.021546 2.246019 46 V 1.059968 2.078721 47 V 1.100687 2.606383 48 V 1.135852 2.755167 49 V 1.220892 2.478964 50 V 1.286266 2.571131 51 V 1.319568 2.077385 52 V 1.389050 2.351215 53 V 1.484904 2.753726 54 V 1.529471 3.843062 55 V 1.576999 2.350126 56 V 1.671569 2.815054 57 V 1.718981 2.914208 58 V 1.746790 2.467035 59 V 1.756108 2.910034 60 V 1.801893 2.584665 61 V 1.905060 2.790174 62 V 2.051249 3.210258 63 V 2.081420 3.582532 64 V 2.196998 3.025714 65 V 2.274593 3.963854 66 V 2.435932 3.487205 67 V 2.505536 4.004416 68 V 2.589118 4.019295 69 V 2.663535 4.361708 70 V 2.759495 6.199094 71 V 2.762069 4.407564 72 V 2.806488 4.413254 73 V 3.115846 5.413513 74 V 3.219621 5.022099 75 V 3.312776 5.184442 76 V 3.357984 5.542980 77 V 3.368608 6.086760 78 V 3.403960 6.613128 79 V 3.696789 6.452392 80 V 3.820027 8.846227 81 V 3.926050 6.567114 82 V 4.800052 7.284016 83 V 4.822577 9.566111 84 V 4.897064 7.380417 85 V 4.924338 8.245008 86 V 5.007660 9.707885 87 V 5.034047 11.742749 88 V 5.142204 8.754558 89 V 5.308217 8.835060 90 V 5.456693 9.192504 91 V 6.045243 12.159410 92 V 6.809007 10.193284 93 V 6.850831 10.247040 94 V 7.024340 10.423474 95 V 7.209929 10.647708 96 V 7.240786 10.605913 97 V 24.043120 60.452004 98 V 35.573152 89.019550 99 V 49.967041 123.701023 Total kinetic energy from orbitals= 1.693496069845D+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: CH3ON formamide Storage needed: 29919 in NPA, 39564 in NBO (********** available) GSVD: LWork= 3311 too small for GESVD, short by 9174 words or 9174 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99962 -10.16336 2 C 1 S Val( 2S) 0.85467 -0.17655 3 C 1 S Ryd( 3S) 0.01194 0.61308 4 C 1 S Ryd( 4S) 0.00014 1.06688 5 C 1 S Ryd( 5S) 0.00004 22.18971 6 C 1 px Val( 2p) 0.80663 -0.01820 7 C 1 px Ryd( 4p) 0.01442 1.09002 8 C 1 px Ryd( 3p) 0.00077 0.50911 9 C 1 px Ryd( 5p) 0.00018 2.27787 10 C 1 py Val( 2p) 0.99881 -0.06962 11 C 1 py Ryd( 4p) 0.00410 1.17629 12 C 1 py Ryd( 3p) 0.00086 0.45038 13 C 1 py Ryd( 5p) 0.00016 2.22034 14 C 1 pz Val( 2p) 0.76440 -0.12833 15 C 1 pz Ryd( 4p) 0.00150 0.73736 16 C 1 pz Ryd( 3p) 0.00033 0.30058 17 C 1 pz Ryd( 5p) 0.00023 2.29414 18 C 1 dxy Ryd( 4d) 0.00234 3.44093 19 C 1 dxy Ryd( 3d) 0.00005 2.70228 20 C 1 dxz Ryd( 4d) 0.00177 2.86525 21 C 1 dxz Ryd( 3d) 0.00011 2.07877 22 C 1 dyz Ryd( 4d) 0.00032 2.64614 23 C 1 dyz Ryd( 3d) 0.00001 1.95864 24 C 1 dx2y2 Ryd( 4d) 0.00123 3.51299 25 C 1 dx2y2 Ryd( 3d) 0.00007 2.92030 26 C 1 dz2 Ryd( 4d) 0.00029 2.94035 27 C 1 dz2 Ryd( 3d) 0.00007 2.45485 28 N 2 S Cor( 1S) 1.99947 -14.18927 29 N 2 S Val( 2S) 1.33515 -0.59762 30 N 2 S Ryd( 3S) 0.00049 0.45588 31 N 2 S Ryd( 4S) 0.00024 1.27427 32 N 2 S Ryd( 5S) 0.00000 35.20471 33 N 2 px Val( 2p) 1.35601 -0.25089 34 N 2 px Ryd( 4p) 0.00183 0.68067 35 N 2 px Ryd( 3p) 0.00019 0.53248 36 N 2 px Ryd( 5p) 0.00003 4.51399 37 N 2 py Val( 2p) 1.35702 -0.25377 38 N 2 py Ryd( 4p) 0.00168 0.66714 39 N 2 py Ryd( 3p) 0.00021 0.46478 40 N 2 py Ryd( 5p) 0.00007 4.46423 41 N 2 pz Val( 2p) 1.74569 -0.28234 42 N 2 pz Ryd( 3p) 0.00444 0.37336 43 N 2 pz Ryd( 4p) 0.00001 0.55243 44 N 2 pz Ryd( 5p) 0.00000 3.77240 45 N 2 dxy Ryd( 3d) 0.00287 1.74338 46 N 2 dxy Ryd( 4d) 0.00002 4.94978 47 N 2 dxz Ryd( 3d) 0.00014 1.13127 48 N 2 dxz Ryd( 4d) 0.00000 4.56802 49 N 2 dyz Ryd( 3d) 0.00045 1.16232 50 N 2 dyz Ryd( 4d) 0.00006 4.57977 51 N 2 dx2y2 Ryd( 3d) 0.00145 1.60425 52 N 2 dx2y2 Ryd( 4d) 0.00021 4.94057 53 N 2 dz2 Ryd( 3d) 0.00244 1.44798 54 N 2 dz2 Ryd( 4d) 0.00001 4.74520 55 H 3 S Val( 1S) 0.60035 0.06632 56 H 3 S Ryd( 2S) 0.00195 0.91385 57 H 3 S Ryd( 3S) 0.00016 1.92278 58 H 3 px Ryd( 2p) 0.00020 2.21726 59 H 3 py Ryd( 2p) 0.00029 2.72820 60 H 3 pz Ryd( 2p) 0.00071 1.82555 61 H 4 S Val( 1S) 0.60853 0.05681 62 H 4 S Ryd( 2S) 0.00108 0.79475 63 H 4 S Ryd( 3S) 0.00019 1.99968 64 H 4 px Ryd( 2p) 0.00031 2.74430 65 H 4 py Ryd( 2p) 0.00016 2.21612 66 H 4 pz Ryd( 2p) 0.00061 1.82004 67 O 5 S Cor( 1S) 1.99976 -18.84530 68 O 5 S Val( 2S) 1.70601 -0.88253 69 O 5 S Ryd( 3S) 0.00359 0.83923 70 O 5 S Ryd( 4S) 0.00013 1.39440 71 O 5 S Ryd( 5S) 0.00000 49.66236 72 O 5 px Val( 2p) 1.56381 -0.29133 73 O 5 px Ryd( 3p) 0.00117 0.75097 74 O 5 px Ryd( 4p) 0.00019 0.95333 75 O 5 px Ryd( 5p) 0.00012 5.56091 76 O 5 py Val( 2p) 1.84064 -0.25647 77 O 5 py Ryd( 3p) 0.00423 0.58928 78 O 5 py Ryd( 4p) 0.00006 0.93965 79 O 5 py Ryd( 5p) 0.00001 5.04378 80 O 5 pz Val( 2p) 1.47268 -0.24602 81 O 5 pz Ryd( 3p) 0.00091 0.50965 82 O 5 pz Ryd( 4p) 0.00001 0.89823 83 O 5 pz Ryd( 5p) 0.00001 4.93798 84 O 5 dxy Ryd( 3d) 0.00561 1.77159 85 O 5 dxy Ryd( 4d) 0.00010 6.96064 86 O 5 dxz Ryd( 3d) 0.00522 1.57357 87 O 5 dxz Ryd( 4d) 0.00004 6.86447 88 O 5 dyz Ryd( 3d) 0.00024 1.50976 89 O 5 dyz Ryd( 4d) 0.00001 6.74261 90 O 5 dx2y2 Ryd( 3d) 0.00661 2.02822 91 O 5 dx2y2 Ryd( 4d) 0.00003 7.00155 92 O 5 dz2 Ryd( 3d) 0.00207 1.71402 93 O 5 dz2 Ryd( 4d) 0.00001 6.86092 94 H 6 S Val( 1S) 0.89273 -0.04233 95 H 6 S Ryd( 2S) 0.00317 0.37373 96 H 6 S Ryd( 3S) 0.00013 2.18077 97 H 6 px Ryd( 2p) 0.00014 2.22674 98 H 6 py Ryd( 2p) 0.00072 2.64889 99 H 6 pz Ryd( 2p) 0.00010 1.68384 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom O 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.53496 1.99962 3.42452 0.04091 5.46504 N 2 -0.81019 1.99947 5.79387 0.01685 7.81019 H 3 0.39635 0.00000 0.60035 0.00330 0.60365 H 4 0.38912 0.00000 0.60853 0.00235 0.61088 O 5 -0.61326 1.99976 6.58313 0.03037 8.61326 H 6 0.10302 0.00000 0.89273 0.00425 0.89698 ======================================================================= * Total * -0.00000 5.99884 17.90312 0.09803 24.00000 Natural Population -------------------------------------------------------- Core 5.99884 ( 99.9807% of 6) Valence 17.90312 ( 99.4618% of 18) Natural Minimal Basis 23.90197 ( 99.5915% of 24) Natural Rydberg Basis 0.09803 ( 0.4085% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.85)2p( 2.57)3S( 0.01)4p( 0.02)4d( 0.01) N 2 [core]2S( 1.34)2p( 4.46)3d( 0.01) H 3 1S( 0.60) H 4 1S( 0.61) O 5 [core]2S( 1.71)2p( 4.88)3p( 0.01)3d( 0.02) H 6 1S( 0.89) 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 23.16928 0.83072 3 7 0 2 3 2 0.22 2(2) 1.90 22.89791 1.10209 3 7 0 2 3 2 0.19 3(3) 1.90 22.25424 1.74576 3 8 0 1 2 2 1.22 4(4) 1.90 22.89791 1.10209 3 7 0 2 3 2 0.19 5(5) 1.90 22.25424 1.74576 3 8 0 1 2 2 1.22 6(6) 1.90 22.89791 1.10209 3 7 0 2 3 2 0.19 7(7) 1.90 22.25424 1.74576 3 8 0 1 2 2 1.22 8(8) 1.90 22.89791 1.10209 3 7 0 2 3 2 0.19 9(9) 1.90 22.25424 1.74576 3 8 0 1 2 2 1.22 10(1) 1.80 23.54561 0.45439 3 6 0 3 1 1 0.22 11(2) 1.80 23.27424 0.72576 3 6 0 3 1 1 0.72 12(3) 1.80 23.54561 0.45439 3 6 0 3 1 1 0.22 13(1) 1.70 23.54561 0.45439 3 6 0 3 0 1 0.22 14(2) 1.70 23.54561 0.45439 3 6 0 3 0 1 0.22 15(1) 1.60 23.54561 0.45439 3 6 0 3 0 1 0.22 16(2) 1.60 23.54561 0.45439 3 6 0 3 0 1 0.22 17(1) 1.50 23.54561 0.45439 3 6 0 3 0 1 0.22 18(2) 1.50 23.54561 0.45439 3 6 0 3 0 1 0.22 19(1) 1.80 23.54561 0.45439 3 6 0 3 1 1 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99884 ( 99.981% of 6) Valence Lewis 17.54677 ( 97.482% of 18) ================== ============================ Total Lewis 23.54561 ( 98.107% of 24) ----------------------------------------------------- Valence non-Lewis 0.40807 ( 1.700% of 24) Rydberg non-Lewis 0.04633 ( 0.193% of 24) ================== ============================ Total non-Lewis 0.45439 ( 1.893% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99702) BD ( 1) C 1 - N 2 ( 37.91%) 0.6157* C 1 s( 33.37%)p 1.99( 66.54%)d 0.00( 0.09%) 0.0000 0.5762 -0.0401 0.0008 -0.0020 -0.5330 0.0328 0.0027 0.0046 -0.6158 0.0311 0.0051 0.0062 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0004 -0.0118 0.0057 ( 62.09%) 0.7879* N 2 s( 38.97%)p 1.56( 60.80%)d 0.01( 0.23%) 0.0000 0.6242 -0.0115 -0.0042 -0.0001 0.5326 -0.0154 -0.0079 -0.0001 0.5688 -0.0213 -0.0043 0.0004 0.0000 0.0000 0.0000 0.0000 0.0373 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 -0.0295 0.0020 2. (1.99816) BD ( 1) C 1 - O 5 ( 29.68%) 0.5448* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9978 0.0468 0.0179 0.0185 0.0000 0.0000 0.0393 0.0042 -0.0053 0.0028 0.0000 0.0000 0.0000 0.0000 ( 70.32%) 0.8386* O 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0096 0.0009 -0.0028 0.0000 0.0000 -0.0585 -0.0010 0.0095 -0.0003 0.0000 0.0000 0.0000 0.0000 3. (1.99690) BD ( 2) C 1 - O 5 ( 35.59%) 0.5966* C 1 s( 35.01%)p 1.85( 64.88%)d 0.00( 0.11%) -0.0000 0.5887 -0.0598 0.0001 -0.0017 0.7916 -0.0642 -0.0024 0.0002 -0.1341 -0.0016 0.0065 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0020 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0063 -0.0150 0.0044 ( 64.41%) 0.8026* O 5 s( 40.02%)p 1.49( 59.43%)d 0.01( 0.55%) 0.0000 0.6317 -0.0330 0.0030 -0.0002 -0.7608 0.0212 0.0023 0.0020 0.1225 -0.0018 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0625 0.0034 -0.0353 -0.0022 4. (1.98306) BD ( 1) C 1 - H 6 ( 57.00%) 0.7550* C 1 s( 32.28%)p 2.10( 67.66%)d 0.00( 0.06%) -0.0001 0.5645 0.0644 -0.0008 0.0021 -0.2861 -0.0249 0.0046 -0.0014 0.7704 0.0164 -0.0181 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0029 -0.0049 0.0015 ( 43.00%) 0.6557* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0117 0.0004 0.0083 -0.0250 0.0000 5. (1.99068) BD ( 1) N 2 - H 3 ( 70.25%) 0.8382* N 2 s( 30.39%)p 2.29( 69.50%)d 0.00( 0.11%) 0.0001 -0.5512 -0.0079 -0.0037 -0.0001 -0.2149 -0.0057 0.0050 0.0015 0.8051 -0.0215 0.0037 0.0004 0.0000 0.0000 0.0000 0.0000 0.0162 0.0023 0.0000 0.0000 0.0000 0.0000 0.0188 0.0045 0.0221 -0.0007 ( 29.75%) 0.5454* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0058 0.0000 0.0097 -0.0197 0.0000 6. (1.99158) BD ( 1) N 2 - H 4 ( 69.73%) 0.8350* N 2 s( 30.46%)p 2.28( 69.41%)d 0.00( 0.13%) 0.0002 -0.5519 -0.0056 0.0010 -0.0000 0.8172 -0.0199 0.0016 -0.0009 -0.1606 -0.0098 0.0053 0.0003 0.0000 0.0000 0.0000 0.0000 0.0174 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.0046 0.0213 -0.0008 ( 30.27%) 0.5502* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 0.0002 -0.0203 0.0062 0.0000 7. (1.99962) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 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 8. (1.99947) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 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. (1.99976) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -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 10. (1.74902) LP ( 1) N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9990 0.0402 0.0025 0.0009 0.0000 0.0000 0.0044 0.0008 0.0160 -0.0034 0.0000 0.0000 0.0000 0.0000 11. (1.98533) LP ( 1) O 5 s( 60.04%)p 0.66( 39.88%)d 0.00( 0.08%) -0.0004 0.7747 0.0175 -0.0015 0.0001 0.6223 -0.0095 -0.0040 0.0060 -0.1069 -0.0005 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0009 0.0148 0.0009 12. (1.85502) LP ( 2) O 5 s( 0.03%)p99.99( 99.67%)d 8.85( 0.30%) 0.0001 -0.0050 0.0162 0.0070 -0.0000 -0.1633 -0.0084 0.0043 0.0021 -0.9846 -0.0197 -0.0043 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0516 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0172 -0.0010 -0.0027 0.0002 13. (0.01188) RY*( 1) C 1 s( 5.53%)p16.56( 91.56%)d 0.53( 2.91%) 0.0000 0.0361 0.2178 -0.0710 -0.0390 0.0681 0.9463 -0.0432 -0.0624 0.0183 0.0144 0.0947 -0.0125 0.0000 0.0000 0.0000 0.0000 0.1523 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0722 -0.0063 -0.0180 -0.0147 14. (0.00841) RY*( 2) C 1 s( 51.50%)p 0.58( 29.99%)d 0.36( 18.52%) 0.0000 0.0249 0.7145 0.0594 -0.0193 0.0156 -0.0695 -0.2481 -0.0314 -0.0813 -0.4202 -0.2149 0.0535 0.0000 0.0000 0.0000 0.0000 -0.4042 0.0052 0.0000 0.0000 0.0000 0.0000 -0.1318 0.0498 0.0356 0.0243 15. (0.00283) RY*( 3) C 1 s( 11.82%)p 6.28( 74.17%)d 1.19( 14.01%) 0.0000 -0.0131 0.3434 -0.0079 0.0039 0.0421 -0.0370 0.1990 -0.1843 -0.0357 0.7800 -0.2051 0.1154 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0029 0.0000 0.0000 0.0000 0.0000 -0.3689 -0.0074 0.0322 0.0178 16. (0.00265) RY*( 4) C 1 s( 0.00%)p 1.00( 7.88%)d11.69( 92.12%) 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 -0.0421 0.1035 -0.0856 0.2429 0.0000 0.0000 0.8842 0.2261 0.2971 0.0067 0.0000 0.0000 0.0000 0.0000 17. (0.00066) RY*( 5) C 1 s( 18.09%)p 1.09( 19.78%)d 3.44( 62.13%) 0.0000 0.0064 0.3690 0.1877 -0.0971 0.0138 -0.1792 0.2665 0.0413 -0.0126 -0.2002 0.0493 0.2239 0.0000 0.0000 0.0000 0.0000 0.7544 0.1363 0.0000 0.0000 0.0000 0.0000 0.0064 -0.1277 -0.0083 0.1310 18. (0.00010) RY*( 6) C 1 s( 23.80%)p 2.88( 68.52%)d 0.32( 7.68%) 19. (0.00000) RY*( 7) C 1 s( 98.89%)p 0.00( 0.40%)d 0.01( 0.71%) 20. (0.00000) RY*( 8) C 1 s( 22.09%)p 2.65( 58.52%)d 0.88( 19.39%) 21. (0.00000) RY*( 9) C 1 s( 36.88%)p 1.71( 62.99%)d 0.00( 0.13%) 22. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 98.61%)d 0.01( 1.39%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 93.27%)d 0.07( 6.73%) 25. (0.00000) RY*(13) C 1 s( 6.34%)p13.75( 87.17%)d 1.02( 6.49%) 26. (0.00000) RY*(14) C 1 s( 0.75%)p 1.29( 0.97%)d99.99( 98.28%) 27. (0.00000) RY*(15) C 1 s( 9.37%)p 9.45( 88.52%)d 0.22( 2.11%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00001) RY*(19) C 1 s( 4.55%)p 2.44( 11.08%)d18.54( 84.37%) 32. (0.00000) RY*(20) C 1 s( 0.03%)p10.08( 0.27%)d99.99( 99.71%) 33. (0.00000) RY*(21) C 1 s( 0.14%)p 0.51( 0.07%)d99.99( 99.79%) 34. (0.00000) RY*(22) C 1 s( 9.56%)p 0.72( 6.91%)d 8.74( 83.53%) 35. (0.00177) RY*( 1) N 2 s( 0.00%)p 1.00( 91.48%)d 0.09( 8.52%) 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 0.9548 -0.0380 0.0184 0.0000 0.0000 -0.2423 -0.0325 0.0487 -0.1518 0.0000 0.0000 0.0000 0.0000 36. (0.00140) RY*( 2) N 2 s( 4.74%)p16.59( 78.61%)d 3.51( 16.65%) -0.0000 -0.0084 0.1655 0.1411 -0.0052 0.0192 0.7528 -0.2001 -0.0242 0.0030 -0.3798 -0.1709 0.0701 0.0000 0.0000 0.0000 0.0000 -0.1571 0.0076 0.0000 0.0000 0.0000 0.0000 0.1510 -0.3307 -0.0946 0.0255 37. (0.00079) RY*( 3) N 2 s( 31.44%)p 0.84( 26.41%)d 1.34( 42.15%) 0.0000 0.0002 -0.3149 0.4639 -0.0014 -0.0167 0.3233 0.1916 -0.1344 0.0022 0.0400 0.2422 -0.2104 -0.0000 -0.0000 -0.0000 -0.0000 0.3502 -0.1011 -0.0000 -0.0000 -0.0000 -0.0000 -0.5327 0.0512 -0.0215 0.0431 38. (0.00025) RY*( 4) N 2 s( 2.35%)p29.12( 68.43%)d12.44( 29.23%) -0.0000 0.0017 0.0848 0.1276 0.0047 0.0318 0.2898 -0.0500 -0.0026 0.0421 0.7428 -0.2040 -0.0408 0.0000 0.0000 0.0000 0.0000 -0.4775 0.0708 0.0000 0.0000 0.0000 0.0000 -0.1191 0.1700 0.1265 -0.0105 39. (0.00019) RY*( 5) N 2 s( 28.75%)p 1.68( 48.20%)d 0.80( 23.05%) 0.0000 -0.0066 0.5311 -0.0700 -0.0233 -0.0158 -0.1462 -0.1773 -0.2220 0.0028 0.0006 -0.4960 -0.3656 0.0000 0.0000 0.0000 0.0000 0.2803 -0.1495 0.0000 0.0000 0.0000 0.0000 -0.3484 -0.0893 -0.0096 -0.0108 40. (0.00004) RY*( 6) N 2 s( 2.92%)p 2.15( 6.29%)d31.06( 90.79%) 41. (0.00000) RY*( 7) N 2 s( 25.10%)p 2.87( 72.03%)d 0.11( 2.86%) 42. (0.00000) RY*( 8) N 2 s( 6.22%)p13.17( 81.90%)d 1.91( 11.88%) 43. (0.00000) RY*( 9) N 2 s( 66.77%)p 0.08( 5.19%)d 0.42( 28.04%) 44. (0.00000) RY*(10) N 2 s( 20.00%)p 3.91( 78.27%)d 0.09( 1.73%) 45. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 46. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*(13) N 2 s( 6.11%)p 4.67( 28.52%)d10.71( 65.38%) 48. (0.00000) RY*(14) N 2 s( 0.31%)p 3.66( 1.13%)d99.99( 98.56%) 49. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 50. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 51. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 52. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 2.46%)d39.60( 97.54%) 53. (0.00000) RY*(19) N 2 s( 4.62%)p19.31( 89.18%)d 1.34( 6.20%) 54. (0.00000) RY*(20) N 2 s( 0.84%)p19.03( 15.94%)d99.31( 83.22%) 55. (0.00000) RY*(21) N 2 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 56. (0.00000) RY*(22) N 2 s( 0.05%)p 3.33( 0.17%)d99.99( 99.78%) 57. (0.00203) RY*( 1) H 3 s( 96.58%)p 0.04( 3.42%) -0.0053 0.9827 -0.0008 0.1730 0.0654 0.0000 58. (0.00071) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 59. (0.00017) RY*( 3) H 3 s( 91.50%)p 0.09( 8.50%) 0.0054 0.0233 0.9563 -0.0177 -0.2910 0.0000 60. (0.00009) RY*( 4) H 3 s( 5.49%)p17.22( 94.51%) 61. (0.00003) RY*( 5) H 3 s( 6.48%)p14.43( 93.52%) 62. (0.00113) RY*( 1) H 4 s( 95.92%)p 0.04( 4.08%) -0.0050 0.9794 -0.0039 0.1286 0.1557 0.0000 63. (0.00061) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 64. (0.00019) RY*( 3) H 4 s( 96.88%)p 0.03( 3.12%) 0.0037 0.0279 0.9839 -0.1766 -0.0046 0.0000 65. (0.00012) RY*( 4) H 4 s( 3.55%)p27.17( 96.45%) -0.0019 0.1815 -0.0504 -0.2273 -0.9554 -0.0000 66. (0.00003) RY*( 5) H 4 s( 3.70%)p26.05( 96.30%) 67. (0.00471) RY*( 1) O 5 s( 17.51%)p 4.49( 78.57%)d 0.22( 3.92%) -0.0000 0.0031 0.4177 0.0249 -0.0025 -0.0125 -0.2165 0.0970 0.0308 0.0366 -0.8525 0.0067 -0.0136 -0.0000 -0.0000 -0.0000 -0.0000 0.1358 -0.1264 -0.0000 -0.0000 -0.0000 -0.0000 0.0350 -0.0534 -0.0239 0.0108 68. (0.00108) RY*( 2) O 5 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 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 -0.0009 0.9290 -0.0790 0.0740 0.0000 0.0000 -0.1333 0.1881 0.2540 -0.0872 0.0000 0.0000 0.0000 0.0000 69. (0.00046) RY*( 3) O 5 s( 67.22%)p 0.41( 27.48%)d 0.08( 5.30%) -0.0000 0.0122 0.7890 -0.2222 -0.0141 -0.0426 0.0110 0.2546 0.0549 0.0153 0.4136 -0.1834 0.0119 0.0000 0.0000 0.0000 0.0000 0.1183 0.0580 0.0000 0.0000 0.0000 0.0000 -0.1449 -0.0592 0.1004 0.0319 70. (0.00013) RY*( 4) O 5 s( 1.32%)p38.39( 50.69%)d36.36( 47.99%) -0.0000 -0.0129 0.1005 0.0536 0.0073 0.0462 0.6829 0.0262 -0.1198 0.0187 0.0004 0.1381 0.0629 0.0000 0.0000 0.0000 0.0000 0.4114 -0.1918 0.0000 0.0000 0.0000 0.0000 0.4520 -0.0678 -0.2538 0.0256 71. (0.00008) RY*( 5) O 5 s( 0.99%)p46.52( 45.96%)d53.69( 53.05%) 72. (0.00005) RY*( 6) O 5 s( 10.63%)p 6.73( 71.55%)d 1.68( 17.82%) 73. (0.00000) RY*( 7) O 5 s( 96.59%)p 0.02( 1.93%)d 0.02( 1.47%) 74. (0.00000) RY*( 8) O 5 s( 4.11%)p22.60( 92.80%)d 0.75( 3.09%) 75. (0.00000) RY*( 9) O 5 s( 0.05%)p99.99( 99.05%)d18.18( 0.90%) 76. (0.00000) RY*(10) O 5 s( 99.75%)p 0.00( 0.16%)d 0.00( 0.10%) 77. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00(100.00%) 78. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 79. (0.00000) RY*(13) O 5 s( 0.73%)p99.99( 76.39%)d31.35( 22.88%) 80. (0.00000) RY*(14) O 5 s( 0.43%)p 8.48( 3.63%)d99.99( 95.94%) 81. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 2.33%)d41.86( 97.67%) 82. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 3.74%)d25.75( 96.26%) 83. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 6.14%)d15.30( 93.86%) 84. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 85. (0.00001) RY*(19) O 5 s( 0.23%)p99.99( 43.20%)d99.99( 56.57%) 86. (0.00000) RY*(20) O 5 s( 0.30%)p 2.27( 0.69%)d99.99( 99.01%) 87. (0.00000) RY*(21) O 5 s( 0.01%)p99.99( 8.71%)d99.99( 91.28%) 88. (0.00000) RY*(22) O 5 s( 0.04%)p 5.33( 0.19%)d99.99( 99.77%) 89. (0.00334) RY*( 1) H 6 s( 98.46%)p 0.02( 1.54%) 0.0101 0.9922 -0.0024 -0.0851 -0.0902 0.0000 90. (0.00015) RY*( 2) H 6 s( 73.27%)p 0.36( 26.73%) 0.0015 0.0612 0.8538 0.4764 0.2010 0.0000 91. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 92. (0.00008) RY*( 4) H 6 s( 21.84%)p 3.58( 78.16%) 93. (0.00004) RY*( 5) H 6 s( 6.51%)p14.37( 93.49%) 94. (0.06376) BD*( 1) C 1 - N 2 ( 62.09%) 0.7879* C 1 s( 33.37%)p 1.99( 66.54%)d 0.00( 0.09%) 0.0000 0.5762 -0.0401 0.0008 -0.0020 -0.5330 0.0328 0.0027 0.0046 -0.6158 0.0311 0.0051 0.0062 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0004 -0.0118 0.0057 ( 37.91%) -0.6157* N 2 s( 38.97%)p 1.56( 60.80%)d 0.01( 0.23%) 0.0000 0.6242 -0.0115 -0.0042 -0.0001 0.5326 -0.0154 -0.0079 -0.0001 0.5688 -0.0213 -0.0043 0.0004 0.0000 0.0000 0.0000 0.0000 0.0373 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 -0.0295 0.0020 95. (0.24589) BD*( 1) C 1 - O 5 ( 70.32%) 0.8386* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9978 0.0468 0.0179 0.0185 0.0000 0.0000 0.0393 0.0042 -0.0053 0.0028 0.0000 0.0000 0.0000 0.0000 ( 29.68%) -0.5448* O 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0096 0.0009 -0.0028 0.0000 0.0000 -0.0585 -0.0010 0.0095 -0.0003 0.0000 0.0000 0.0000 0.0000 96. (0.00673) BD*( 2) C 1 - O 5 ( 64.41%) 0.8026* C 1 s( 35.01%)p 1.85( 64.88%)d 0.00( 0.11%) -0.0000 0.5887 -0.0598 0.0001 -0.0017 0.7916 -0.0642 -0.0024 0.0002 -0.1341 -0.0016 0.0065 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0020 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0063 -0.0150 0.0044 ( 35.59%) -0.5966* O 5 s( 40.02%)p 1.49( 59.43%)d 0.01( 0.55%) 0.0000 0.6317 -0.0330 0.0030 -0.0002 -0.7608 0.0212 0.0023 0.0020 0.1225 -0.0018 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0625 0.0034 -0.0353 -0.0022 97. (0.07130) BD*( 1) C 1 - H 6 ( 43.00%) 0.6557* C 1 s( 32.28%)p 2.10( 67.66%)d 0.00( 0.06%) 0.0001 -0.5645 -0.0644 0.0008 -0.0021 0.2861 0.0249 -0.0046 0.0014 -0.7704 -0.0164 0.0181 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0186 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0156 -0.0029 0.0049 -0.0015 ( 57.00%) -0.7550* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0117 -0.0004 -0.0083 0.0250 -0.0000 98. (0.01198) BD*( 1) N 2 - H 3 ( 29.75%) 0.5454* N 2 s( 30.39%)p 2.29( 69.50%)d 0.00( 0.11%) -0.0001 0.5512 0.0079 0.0037 0.0001 0.2149 0.0057 -0.0050 -0.0015 -0.8051 0.0215 -0.0037 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0188 -0.0045 -0.0221 0.0007 ( 70.25%) -0.8382* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0058 -0.0000 -0.0097 0.0197 -0.0000 99. (0.00840) BD*( 1) N 2 - H 4 ( 30.27%) 0.5502* N 2 s( 30.46%)p 2.28( 69.41%)d 0.00( 0.13%) -0.0002 0.5519 0.0056 -0.0010 0.0000 -0.8172 0.0199 -0.0016 0.0009 0.1606 0.0098 -0.0053 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0220 0.0046 -0.0213 0.0008 ( 69.73%) -0.8350* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 -0.0002 0.0203 -0.0062 -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 90.0 226.3 90.0 229.3 3.0 -- -- -- 2. BD ( 1) C 1 - O 5 90.0 351.1 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 5 90.0 351.1 90.0 350.0 1.1 -- -- -- 4. BD ( 1) C 1 - H 6 90.0 113.8 90.0 111.9 1.9 -- -- -- 5. BD ( 1) N 2 - H 3 90.0 287.1 90.0 285.2 1.8 -- -- -- 10. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) O 5 -- -- 90.0 350.0 -- -- -- -- 12. LP ( 2) O 5 -- -- 90.0 260.7 -- -- -- -- 95. BD*( 1) C 1 - O 5 90.0 351.1 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 / 96. BD*( 2) C 1 - O 5 0.82 1.48 0.031 2. BD ( 1) C 1 - O 5 / 35. RY*( 1) N 2 1.02 0.91 0.027 2. BD ( 1) C 1 - O 5 / 95. BD*( 1) C 1 - O 5 1.10 0.38 0.019 3. BD ( 2) C 1 - O 5 / 13. RY*( 1) C 1 0.89 2.29 0.040 3. BD ( 2) C 1 - O 5 / 94. BD*( 1) C 1 - N 2 0.95 1.52 0.035 3. BD ( 2) C 1 - O 5 / 99. BD*( 1) N 2 - H 4 1.14 1.47 0.037 4. BD ( 1) C 1 - H 6 / 36. RY*( 2) N 2 0.97 1.84 0.038 4. BD ( 1) C 1 - H 6 / 67. RY*( 1) O 5 2.32 1.43 0.052 4. BD ( 1) C 1 - H 6 / 98. BD*( 1) N 2 - H 3 4.31 0.95 0.057 5. BD ( 1) N 2 - H 3 / 13. RY*( 1) C 1 1.91 1.91 0.054 5. BD ( 1) N 2 - H 3 / 96. BD*( 2) C 1 - O 5 0.67 1.31 0.026 5. BD ( 1) N 2 - H 3 / 97. BD*( 1) C 1 - H 6 2.09 1.03 0.042 6. BD ( 1) N 2 - H 4 / 14. RY*( 2) C 1 0.57 1.89 0.029 6. BD ( 1) N 2 - H 4 / 15. RY*( 3) C 1 2.05 1.89 0.056 6. BD ( 1) N 2 - H 4 / 17. RY*( 5) C 1 0.52 3.90 0.040 6. BD ( 1) N 2 - H 4 / 96. BD*( 2) C 1 - O 5 3.48 1.32 0.060 7. CR ( 1) C 1 / 38. RY*( 4) N 2 0.73 11.06 0.080 8. CR ( 1) N 2 / 13. RY*( 1) C 1 0.91 15.41 0.106 8. CR ( 1) N 2 / 14. RY*( 2) C 1 1.16 15.38 0.120 8. CR ( 1) N 2 / 18. RY*( 6) C 1 0.76 14.82 0.095 8. CR ( 1) N 2 / 57. RY*( 1) H 3 0.58 15.13 0.084 8. CR ( 1) N 2 / 64. RY*( 3) H 4 0.51 16.28 0.081 9. CR ( 1) O 5 / 13. RY*( 1) C 1 5.22 20.07 0.290 9. CR ( 1) O 5 / 14. RY*( 2) C 1 0.76 20.03 0.111 9. CR ( 1) O 5 / 94. BD*( 1) C 1 - N 2 0.55 19.30 0.094 10. LP ( 1) N 2 / 16. RY*( 4) C 1 1.51 2.61 0.060 10. LP ( 1) N 2 / 58. RY*( 2) H 3 0.80 2.11 0.039 10. LP ( 1) N 2 / 63. RY*( 2) H 4 0.88 2.10 0.041 10. LP ( 1) N 2 / 95. BD*( 1) C 1 - O 5 62.32 0.28 0.119 11. LP ( 1) O 5 / 13. RY*( 1) C 1 13.12 1.92 0.142 11. LP ( 1) O 5 / 14. RY*( 2) C 1 2.00 1.88 0.055 11. LP ( 1) O 5 / 27. RY*( 15) C 1 1.82 2.92 0.065 11. LP ( 1) O 5 / 69. RY*( 3) O 5 0.52 1.47 0.025 11. LP ( 1) O 5 / 94. BD*( 1) C 1 - N 2 1.11 1.15 0.032 11. LP ( 1) O 5 / 97. BD*( 1) C 1 - H 6 0.97 1.03 0.029 12. LP ( 2) O 5 / 14. RY*( 2) C 1 2.16 1.45 0.052 12. LP ( 2) O 5 / 20. RY*( 8) C 1 0.93 1.34 0.033 12. LP ( 2) O 5 / 25. RY*( 13) C 1 0.50 1.12 0.022 12. LP ( 2) O 5 / 94. BD*( 1) C 1 - N 2 24.93 0.71 0.121 12. LP ( 2) O 5 / 97. BD*( 1) C 1 - H 6 22.96 0.60 0.106 95. BD*( 1) C 1 - O 5 / 16. RY*( 4) C 1 0.67 2.33 0.100 95. BD*( 1) C 1 - O 5 / 22. RY*( 10) C 1 1.70 0.78 0.092 95. BD*( 1) C 1 - O 5 / 68. RY*( 2) O 5 0.70 0.89 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3NO) 1. BD ( 1) C 1 - N 2 1.99702 -0.86199 96(g) 2. BD ( 1) C 1 - O 5 1.99816 -0.37820 95(g),35(v) 3. BD ( 2) C 1 - O 5 1.99690 -1.06957 99(v),94(g),13(g) 4. BD ( 1) C 1 - H 6 1.98306 -0.55349 98(v),67(v),36(v) 5. BD ( 1) N 2 - H 3 1.99068 -0.69283 97(v),13(v),96(v) 6. BD ( 1) N 2 - H 4 1.99158 -0.70017 96(v),15(v),14(v),17(v) 7. CR ( 1) C 1 1.99962 -10.16348 38(v) 8. CR ( 1) N 2 1.99947 -14.18975 14(v),13(v),18(v),57(v) 64(v) 9. CR ( 1) O 5 1.99976 -18.84650 13(v),14(v),94(v) 10. LP ( 1) N 2 1.74902 -0.28401 95(v),16(v),63(v),58(v) 11. LP ( 1) O 5 1.98533 -0.69590 13(v),14(v),27(v),94(v) 97(v),69(g) 12. LP ( 2) O 5 1.85502 -0.25822 94(v),97(v),14(v),20(v) 25(v) 13. RY*( 1) C 1 0.01188 1.22160 14. RY*( 2) C 1 0.00841 1.18724 15. RY*( 3) C 1 0.00283 1.18541 16. RY*( 4) C 1 0.00265 2.32506 17. RY*( 5) C 1 0.00066 3.19964 18. RY*( 6) C 1 0.00010 0.62651 19. RY*( 7) C 1 0.00000 21.60274 20. RY*( 8) C 1 0.00000 1.08566 21. RY*( 9) C 1 0.00000 1.85344 22. RY*( 10) C 1 0.00000 0.77434 23. RY*( 11) C 1 0.00000 0.30627 24. RY*( 12) C 1 0.00000 2.44676 25. RY*( 13) C 1 0.00000 0.85918 26. RY*( 14) C 1 0.00000 2.74533 27. RY*( 15) C 1 0.00000 2.22088 28. RY*( 16) C 1 0.00000 2.44889 29. RY*( 17) C 1 0.00000 2.62012 30. RY*( 18) C 1 0.00000 1.96210 31. RY*( 19) C 1 0.00001 3.13421 32. RY*( 20) C 1 0.00000 2.94274 33. RY*( 21) C 1 0.00000 2.92377 34. RY*( 22) C 1 0.00000 2.72869 35. RY*( 1) N 2 0.00177 0.53440 36. RY*( 2) N 2 0.00140 1.28199 37. RY*( 3) N 2 0.00079 1.29469 38. RY*( 4) N 2 0.00025 0.89841 39. RY*( 5) N 2 0.00019 1.92288 40. RY*( 6) N 2 0.00004 1.30339 41. RY*( 7) N 2 0.00000 0.76256 42. RY*( 8) N 2 0.00000 3.79460 43. RY*( 9) N 2 0.00000 1.34639 44. RY*( 10) N 2 0.00000 0.57090 45. RY*( 11) N 2 0.00000 0.53029 46. RY*( 12) N 2 0.00000 3.77244 47. RY*( 13) N 2 0.00000 1.37470 48. RY*( 14) N 2 0.00000 4.95425 49. RY*( 15) N 2 0.00000 1.11849 50. RY*( 16) N 2 0.00000 4.54856 51. RY*( 17) N 2 0.00000 1.16865 52. RY*( 18) N 2 0.00000 4.46839 53. RY*( 19) N 2 0.00000 3.97815 54. RY*( 20) N 2 0.00000 4.17839 55. RY*( 21) N 2 0.00000 35.15781 56. RY*( 22) N 2 0.00000 4.85379 57. RY*( 1) H 3 0.00203 0.93639 58. RY*( 2) H 3 0.00071 1.82555 59. RY*( 3) H 3 0.00017 2.09054 60. RY*( 4) H 3 0.00009 2.09830 61. RY*( 5) H 3 0.00003 2.65008 62. RY*( 1) H 4 0.00113 0.86951 63. RY*( 2) H 4 0.00061 1.82004 64. RY*( 3) H 4 0.00019 2.08924 65. RY*( 4) H 4 0.00012 2.15142 66. RY*( 5) H 4 0.00003 2.63953 67. RY*( 1) O 5 0.00471 0.87399 68. RY*( 2) O 5 0.00108 0.89250 69. RY*( 3) O 5 0.00046 0.77316 70. RY*( 4) O 5 0.00013 1.43258 71. RY*( 5) O 5 0.00008 3.12388 72. RY*( 6) O 5 0.00005 1.31763 73. RY*( 7) O 5 0.00000 1.62133 74. RY*( 8) O 5 0.00000 0.86277 75. RY*( 9) O 5 0.00000 5.00434 76. RY*( 10) O 5 0.00000 49.54168 77. RY*( 11) O 5 0.00000 0.82878 78. RY*( 12) O 5 0.00000 4.97356 79. RY*( 13) O 5 0.00000 4.08697 80. RY*( 14) O 5 0.00000 6.45403 81. RY*( 15) O 5 0.00000 1.53671 82. RY*( 16) O 5 0.00000 6.64533 83. RY*( 17) O 5 0.00000 1.45073 84. RY*( 18) O 5 0.00000 6.71123 85. RY*( 19) O 5 0.00001 1.66714 86. RY*( 20) O 5 0.00000 6.88278 87. RY*( 21) O 5 0.00000 1.58908 88. RY*( 22) O 5 0.00000 6.83603 89. RY*( 1) H 6 0.00334 0.40526 90. RY*( 2) H 6 0.00015 2.08648 91. RY*( 3) H 6 0.00010 1.68384 92. RY*( 4) H 6 0.00008 2.22014 93. RY*( 5) H 6 0.00004 2.71178 94. BD*( 1) C 1 - N 2 0.06376 0.45352 95. BD*( 1) C 1 - O 5 0.24589 -0.00141 22(g),68(g),16(g) 96. BD*( 2) C 1 - O 5 0.00673 0.61713 97. BD*( 1) C 1 - H 6 0.07130 0.33837 98. BD*( 1) N 2 - H 3 0.01198 0.39875 99. BD*( 1) N 2 - H 4 0.00840 0.39660 ------------------------------- Total Lewis 23.54561 ( 98.1067%) Valence non-Lewis 0.40807 ( 1.7003%) Rydberg non-Lewis 0.04633 ( 0.1930%) ------------------------------- Total unit 1 24.00000 (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)\C1H3N1O1\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH3ON fo rmamide\\0,1\C\N,1,1.358155683\H,2,1.008828863,1,119.28748\H,2,1.00600 3394,1,121.3395468,3,180.,0\O,1,1.210932115,2,124.7887457,3,0.,0\H,1,1 .105600962,2,112.5482018,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-169.9577284\RMSD=3.040e-09\Dipole=-0.9467772,0.,1.267063\Quadrupo le=0.5766056,-1.1552163,0.5786106,0.,1.3677902,0.\PG=CS [SG(C1H3N1O1)] \\@ The archive entry for this job was punched. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:33:44 2026.