Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385488/Gau-109665.inp" -scrdir="/scratch/webmo-1704971/385488/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 109667. 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 7-Jun-2026 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------- CH2N2 diazomethane C2v NBO 7 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.29301 N 0. 0. 2.42643 H 0. 0.95162 -0.50421 H 0. -0.95162 -0.50421 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 1.293008 3 7 0 0.000000 0.000000 2.426434 4 1 0 0.000000 0.951624 -0.504205 5 1 0 0.000000 -0.951624 -0.504205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.293008 0.000000 3 N 2.426434 1.133426 0.000000 4 H 1.076945 2.033608 3.081271 0.000000 5 H 1.076945 2.033608 3.081271 1.903248 0.000000 Stoichiometry CH2N2 Framework group C2V[C2(CNN),SGV(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.137622 2 7 0 0.000000 0.000000 0.155386 3 7 0 0.000000 0.000000 1.288812 4 1 0 0.000000 0.951624 -1.641827 5 1 0 -0.000000 -0.951624 -1.641827 --------------------------------------------------------------------- Rotational constants (GHZ): 276.8670593 11.4060387 10.9547385 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 0.6293480000D+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 **** 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 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 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 93 basis functions, 142 primitive gaussians, 99 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.4477660541 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 93 RedAO= T EigKep= 5.89D-05 NBF= 44 7 19 23 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 44 7 19 23 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12101579. 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) = -148.789541404 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.46240 -14.39003 -10.21075 -1.12262 -0.85877 Alpha occ. eigenvalues -- -0.56647 -0.53065 -0.49093 -0.45734 -0.40816 Alpha occ. eigenvalues -- -0.23406 Alpha virt. eigenvalues -- -0.05939 -0.00314 0.00190 0.04234 0.04247 Alpha virt. eigenvalues -- 0.07717 0.09740 0.12240 0.12964 0.13349 Alpha virt. eigenvalues -- 0.17866 0.20276 0.21230 0.21314 0.22761 Alpha virt. eigenvalues -- 0.25969 0.29168 0.39899 0.50077 0.52092 Alpha virt. eigenvalues -- 0.54257 0.55974 0.62814 0.66242 0.75009 Alpha virt. eigenvalues -- 0.75015 0.75076 0.76918 0.79947 0.85363 Alpha virt. eigenvalues -- 0.85675 0.87310 0.88335 0.95527 0.96849 Alpha virt. eigenvalues -- 0.98380 1.14962 1.24906 1.25047 1.29261 Alpha virt. eigenvalues -- 1.29539 1.39388 1.41567 1.65820 1.70525 Alpha virt. eigenvalues -- 1.81598 1.91932 1.97350 2.04817 2.12244 Alpha virt. eigenvalues -- 2.35711 2.36502 2.58830 2.63421 2.79654 Alpha virt. eigenvalues -- 2.85938 3.21274 3.25712 3.40367 3.42826 Alpha virt. eigenvalues -- 3.56684 3.78490 3.82551 3.95419 3.98552 Alpha virt. eigenvalues -- 3.99458 4.07199 4.48767 4.51873 4.61992 Alpha virt. eigenvalues -- 4.63324 4.71649 4.78621 4.80521 4.84141 Alpha virt. eigenvalues -- 5.19965 5.22387 5.28791 6.13762 24.16527 Alpha virt. eigenvalues -- 35.28085 36.02237 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -14.46240 -14.39003 -10.21075 -1.12262 -0.85877 1 1 C 1S -0.00002 0.00007 0.56298 -0.02099 -0.08377 2 2S 0.00019 -0.00034 0.46281 -0.03209 -0.12865 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00049 -0.00015 0.00081 0.02875 0.07978 6 3S -0.00117 0.00416 0.02375 0.07891 0.33635 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00363 0.00465 0.00540 0.04090 0.10621 10 4S 0.00317 0.01314 0.01136 0.02412 0.15657 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00061 0.00489 0.00494 0.00960 0.02796 14 5S -0.00173 -0.00157 -0.00480 0.02578 0.02082 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00109 -0.00176 -0.00145 0.01163 0.00639 18 6D 0 -0.00064 0.00043 0.00117 0.00668 0.01553 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 -0.00008 0.00008 -0.00075 -0.00061 -0.00348 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00212 0.00095 0.00098 0.00906 0.01200 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 -0.00120 -0.00029 -0.00263 0.00130 -0.00201 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.55724 -0.00475 -0.00008 -0.10025 -0.04386 29 2S 0.46564 -0.00376 -0.00006 -0.15744 -0.07000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00007 0.00068 -0.00050 0.07921 -0.18339 33 3S 0.01629 0.00159 0.00347 0.43907 0.19825 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00188 -0.00300 0.00110 0.09851 -0.25574 37 4S 0.01046 -0.01475 -0.02134 0.16774 0.18323 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00746 0.00922 0.01200 0.00473 -0.05124 41 5S 0.01906 0.00929 0.01612 -0.07557 -0.21139 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00803 0.00658 0.00251 -0.01491 -0.04643 45 6D 0 0.00080 0.00007 0.00049 0.01819 0.00165 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 -0.00009 -0.00002 -0.00011 -0.00031 -0.00004 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00393 -0.00703 -0.00815 0.00692 0.00805 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 0.00031 0.00008 0.00063 -0.00247 -0.00084 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 N 1S 0.00460 0.55729 0.00001 -0.07962 0.05143 56 2S 0.00418 0.46573 -0.00028 -0.12435 0.08152 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00079 -0.00166 0.00003 -0.10219 0.04759 60 3S -0.00136 0.01849 0.00442 0.34225 -0.23554 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00439 -0.00425 -0.00260 -0.13700 0.06407 64 4S -0.01590 -0.00983 -0.00290 0.17738 -0.17354 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00763 0.00248 0.00138 -0.04526 0.03237 68 5S -0.01762 -0.00750 -0.01090 0.03169 0.18082 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00296 0.00050 0.00272 -0.00223 -0.04962 72 6D 0 -0.00034 0.00098 0.00021 0.01640 -0.00827 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 0.00001 -0.00000 0.00002 -0.00035 0.00019 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00301 0.00032 -0.00013 0.01509 -0.00166 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 -0.00008 0.00001 -0.00016 -0.00129 0.00090 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00010 0.00002 0.00023 0.00616 0.04010 83 2S -0.00212 -0.00046 -0.00563 0.00814 0.04467 84 3S 0.00099 0.00051 0.00217 -0.00219 -0.00293 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00038 -0.00018 0.00178 -0.00109 -0.00672 87 4PZ -0.00051 -0.00006 -0.00143 0.00138 0.00568 88 5 H 1S -0.00010 0.00002 0.00023 0.00616 0.04010 89 2S -0.00212 -0.00046 -0.00563 0.00814 0.04467 90 3S 0.00099 0.00051 0.00217 -0.00219 -0.00293 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY -0.00038 0.00018 -0.00178 0.00109 0.00672 93 4PZ -0.00051 -0.00006 -0.00143 0.00138 0.00568 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.56647 -0.53065 -0.49093 -0.45734 -0.40816 1 1 C 1S -0.06535 0.00000 0.00000 -0.00042 0.00000 2 2S -0.10252 0.00000 0.00000 -0.00042 0.00000 3 2PX 0.00000 0.00000 0.07689 0.00000 0.00000 4 2PY 0.00000 0.14961 0.00000 0.00000 -0.15175 5 2PZ -0.15409 0.00000 0.00000 0.06640 0.00000 6 3S 0.27146 0.00000 0.00000 0.00239 0.00000 7 3PX 0.00000 0.00000 0.11732 0.00000 0.00000 8 3PY 0.00000 0.20132 0.00000 0.00000 -0.18976 9 3PZ -0.19734 0.00000 0.00000 0.08357 0.00000 10 4S 0.23663 0.00000 0.00000 -0.03737 0.00000 11 4PX 0.00000 0.00000 0.06788 0.00000 0.00000 12 4PY 0.00000 0.08673 0.00000 0.00000 -0.13546 13 4PZ -0.08886 0.00000 0.00000 0.03093 0.00000 14 5S 0.01820 0.00000 0.00000 -0.00696 0.00000 15 5PX 0.00000 0.00000 0.00961 0.00000 0.00000 16 5PY 0.00000 0.01240 0.00000 0.00000 -0.01653 17 5PZ -0.00674 0.00000 0.00000 0.00134 0.00000 18 6D 0 -0.01323 0.00000 0.00000 0.00584 0.00000 19 6D+1 0.00000 0.00000 0.01220 0.00000 0.00000 20 6D-1 0.00000 0.00275 0.00000 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0.00000 0.00000 -0.00008 0.00000 92 4PY -0.00000 0.00001 -0.00009 0.00000 0.00000 93 4PZ -0.00003 -0.00000 -0.00000 0.00000 -0.00001 71 72 73 74 75 71 5PZ 0.01461 72 6D 0 0.00000 0.00122 73 6D+1 0.00000 0.00000 0.00054 74 6D-1 0.00000 0.00000 0.00000 0.00057 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00041 0.00000 0.00000 -0.00000 78 7D+1 0.00000 0.00000 0.00052 0.00000 -0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00054 -0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00083 0.00000 0.00000 -0.00000 0.00000 83 2S -0.00302 0.00000 0.00000 -0.00000 0.00000 84 3S -0.00154 0.00000 0.00000 -0.00000 0.00000 85 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 86 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 5 H 1S -0.00083 0.00000 0.00000 -0.00000 0.00000 89 2S -0.00302 0.00000 0.00000 -0.00000 0.00000 90 3S 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-0.00000 81 82 83 84 85 81 7D-2 0.00000 82 4 H 1S 0.00000 0.08115 83 2S 0.00000 0.08228 0.16838 84 3S 0.00000 0.01129 0.03482 0.01389 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00080 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S 0.00000 -0.00001 -0.00064 -0.00151 0.00000 89 2S 0.00000 -0.00064 -0.00579 -0.00630 0.00000 90 3S 0.00000 -0.00151 -0.00630 -0.00471 0.00000 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 92 4PY 0.00000 0.00000 -0.00003 -0.00011 0.00000 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00151 87 4PZ -0.00000 0.00056 88 5 H 1S 0.00000 0.00000 0.08115 89 2S -0.00003 0.00000 0.08228 0.16838 90 3S -0.00011 0.00000 0.01129 0.03482 0.01389 91 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PY 0.00002 -0.00000 0.00000 0.00000 0.00000 93 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 92 93 91 4PX 0.00080 92 4PY 0.00000 0.00151 93 4PZ 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 C 1S 1.10304 2 2S 0.88512 3 2PX 0.24442 4 2PY 0.23575 5 2PZ 0.19470 6 3S 0.73119 7 3PX 0.53508 8 3PY 0.49304 9 3PZ 0.41156 10 4S 0.48249 11 4PX 0.48628 12 4PY 0.24570 13 4PZ 0.13131 14 5S 0.04689 15 5PX 0.05176 16 5PY 0.01568 17 5PZ 0.01116 18 6D 0 0.00808 19 6D+1 0.00271 20 6D-1 0.00397 21 6D+2 0.00185 22 6D-2 0.00000 23 7D 0 0.01021 24 7D+1 0.01490 25 7D-1 0.02658 26 7D+2 0.00109 27 7D-2 0.00000 28 2 N 1S 1.09465 29 2S 0.89613 30 2PX 0.25278 31 2PY 0.24638 32 2PZ 0.30323 33 3S 0.91423 34 3PX 0.57332 35 3PY 0.55165 36 3PZ 0.62443 37 4S 0.40421 38 4PX 0.36763 39 4PY 0.33391 40 4PZ 0.02353 41 5S -0.06486 42 5PX -0.00043 43 5PY 0.00953 44 5PZ 0.00180 45 6D 0 0.00453 46 6D+1 0.00645 47 6D-1 0.00295 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00088 51 7D+1 0.09071 52 7D-1 0.03695 53 7D+2 0.00005 54 7D-2 0.00000 55 3 N 1S 1.09520 56 2S 0.89547 57 2PX 0.28601 58 2PY 0.16873 59 2PZ 0.28642 60 3S 0.97227 61 3PX 0.59903 62 3PY 0.38414 63 3PZ 0.57517 64 4S 0.95294 65 4PX 0.41863 66 4PY 0.26505 67 4PZ 0.18007 68 5S -0.02873 69 5PX 0.02316 70 5PY 0.00321 71 5PZ 0.04732 72 6D 0 0.00730 73 6D+1 0.00312 74 6D-1 0.00349 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.00991 78 7D+1 0.02504 79 7D-1 0.02464 80 7D+2 0.00002 81 7D-2 0.00000 82 4 H 1S 0.27296 83 2S 0.49873 84 3S 0.07534 85 4PX 0.00971 86 4PY 0.01441 87 4PZ 0.00543 88 5 H 1S 0.27296 89 2S 0.49873 90 3S 0.07534 91 4PX 0.00971 92 4PY 0.01441 93 4PZ 0.00543 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.112520 0.492174 -0.072223 0.421055 0.421055 2 N 0.492174 5.554618 0.670686 -0.021415 -0.021415 3 N -0.072223 0.670686 6.636077 -0.018474 -0.018474 4 H 0.421055 -0.021415 -0.018474 0.523065 -0.027639 5 H 0.421055 -0.021415 -0.018474 -0.027639 0.523065 Mulliken charges: 1 1 C -0.374580 2 N 0.325354 3 N -0.197592 4 H 0.123409 5 H 0.123409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.127762 2 N 0.325354 3 N -0.197592 Electronic spatial extent (au): = 135.8662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.6628 Tot= 1.6628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4595 YY= -15.6563 ZZ= -19.0771 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3952 YY= 2.4080 ZZ= -1.0128 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6619 XYY= -0.0000 XXY= 0.0000 XXZ= 2.2616 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.3100 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2325 YYYY= -21.3786 ZZZZ= -145.2442 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -7.7338 XXZZ= -31.4479 YYZZ= -23.1150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.144776605409D+01 E-N=-4.696690508032D+02 KE= 1.482425530004D+02 Symmetry A1 KE= 1.364894510979D+02 Symmetry A2 KE= 6.799791093748D-34 Symmetry B1 KE= 6.203313642484D+00 Symmetry B2 KE= 5.549788259928D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.462398 22.044962 2 (A1)--O -14.390032 22.050108 3 (A1)--O -10.210753 15.952232 4 (A1)--O -1.122622 2.501021 5 (A1)--O -0.858766 2.064785 6 (A1)--O -0.566470 1.498309 7 (B2)--O -0.530653 1.339596 8 (B1)--O -0.490932 1.644167 9 (A1)--O -0.457341 2.133307 10 (B2)--O -0.408162 1.435298 11 (B1)--O -0.234061 1.457490 12 (B2)--V -0.059388 1.911152 13 (B1)--V -0.003141 1.432578 14 (A1)--V 0.001895 0.316348 15 (A1)--V 0.042340 0.243112 16 (B2)--V 0.042467 0.303177 17 (B1)--V 0.077167 0.833930 18 (A1)--V 0.097400 0.360786 19 (B2)--V 0.122403 0.425734 20 (A1)--V 0.129645 0.624998 21 (B1)--V 0.133486 0.414956 22 (A1)--V 0.178659 0.829917 23 (B2)--V 0.202759 0.480831 24 (B1)--V 0.212303 0.460422 25 (A1)--V 0.213138 0.480920 26 (B2)--V 0.227611 0.874925 27 (A1)--V 0.259687 1.518963 28 (A1)--V 0.291678 0.944331 29 (A1)--V 0.398987 1.548343 30 (A1)--V 0.500767 1.427674 31 (B2)--V 0.520917 1.410562 32 (B1)--V 0.542570 1.504210 33 (A2)--V 0.559742 1.101900 34 (A1)--V 0.628137 1.654009 35 (B2)--V 0.662423 1.574804 36 (B1)--V 0.750086 1.836128 37 (B2)--V 0.750154 1.888763 38 (A1)--V 0.750760 1.381781 39 (A1)--V 0.769183 2.246168 40 (B1)--V 0.799471 1.814269 41 (A2)--V 0.853627 1.522352 42 (B2)--V 0.856752 1.882789 43 (B1)--V 0.873101 1.760323 44 (A1)--V 0.883346 2.799736 45 (A1)--V 0.955266 2.017012 46 (B2)--V 0.968489 1.696866 47 (A1)--V 0.983805 2.681848 48 (A1)--V 1.149617 2.974051 49 (A2)--V 1.249060 1.912387 50 (A1)--V 1.250468 2.681340 51 (A1)--V 1.292611 2.597685 52 (B2)--V 1.295388 2.222526 53 (B1)--V 1.393876 2.312098 54 (A1)--V 1.415672 2.173774 55 (B1)--V 1.658204 2.324544 56 (B2)--V 1.705248 2.656966 57 (B1)--V 1.815980 2.935888 58 (A2)--V 1.919324 2.547310 59 (A1)--V 1.973502 3.729988 60 (A1)--V 2.048174 3.262661 61 (B2)--V 2.122439 3.768955 62 (A1)--V 2.357114 3.641598 63 (B2)--V 2.365024 3.590624 64 (A1)--V 2.588305 4.520287 65 (B2)--V 2.634214 4.060924 66 (B1)--V 2.796544 6.288425 67 (A1)--V 2.859382 4.708263 68 (A2)--V 3.212739 4.913690 69 (B2)--V 3.257116 6.258545 70 (B1)--V 3.403673 5.915315 71 (A1)--V 3.428257 6.388910 72 (A1)--V 3.566838 5.982812 73 (B1)--V 3.784896 8.324941 74 (B2)--V 3.825512 8.704126 75 (A1)--V 3.954190 6.861068 76 (B2)--V 3.985522 8.777959 77 (B1)--V 3.994577 8.803146 78 (B2)--V 4.071987 6.256190 79 (A1)--V 4.487667 9.166078 80 (A1)--V 4.518727 7.965567 81 (A2)--V 4.619918 7.114013 82 (A1)--V 4.633244 7.143124 83 (B1)--V 4.716492 7.210418 84 (A2)--V 4.786211 7.283900 85 (A1)--V 4.805209 7.367535 86 (B2)--V 4.841414 7.310112 87 (A1)--V 5.199651 9.301813 88 (B1)--V 5.223869 7.863627 89 (B2)--V 5.287912 7.927902 90 (A1)--V 6.137624 9.363757 91 (A1)--V 24.165274 60.509490 92 (A1)--V 35.280851 89.029281 93 (A1)--V 36.022365 89.065066 Total kinetic energy from orbitals= 1.482425530004D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385488/Gau-109667.EIn" output file "/scratch/webmo-1704971/385488/Gau-109667.EOu" message file "/scratch/webmo-1704971/385488/Gau-109667.EMs" fchk file "/scratch/webmo-1704971/385488/Gau-109667.EFC" mat. el file "/scratch/webmo-1704971/385488/Gau-109667.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385488/Gau-109667.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 29 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 29 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 29 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 54 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 54 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 54 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 87 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 15 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4371 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4371 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4371 length 4371 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4371 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8649 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 13113 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 93 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8649 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4371 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4371 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4371 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4371 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2N2 diazomethane C2v NBO 7 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.21061 2 C 1 s Val( 2s) 1.02631 -0.16855 3 C 1 s Ryd( 3s) 0.00161 0.59292 4 C 1 s Ryd( 4s) 0.00004 2.88409 5 C 1 s Ryd( 5s) 0.00000 19.19084 6 C 1 px Val( 2p) 1.34130 -0.16156 7 C 1 px Ryd( 3p) 0.00862 0.43386 8 C 1 px Ryd( 4p) 0.00008 1.15971 9 C 1 px Ryd( 5p) 0.00002 1.56820 10 C 1 py Val( 2p) 1.18971 -0.09121 11 C 1 py Ryd( 3p) 0.00136 0.74908 12 C 1 py Ryd( 4p) 0.00029 1.72534 13 C 1 py Ryd( 5p) 0.00006 1.41180 14 C 1 pz Val( 2p) 0.87278 -0.03898 15 C 1 pz Ryd( 3p) 0.00467 0.46268 16 C 1 pz Ryd( 4p) 0.00042 1.78537 17 C 1 pz Ryd( 5p) 0.00006 2.54913 18 C 1 dxy Ryd( 3d) 0.00000 1.61230 19 C 1 dxy Ryd( 4d) 0.00000 2.31564 20 C 1 dxz Ryd( 3d) 0.00095 1.89561 21 C 1 dxz Ryd( 4d) 0.00002 2.53064 22 C 1 dyz Ryd( 3d) 0.00042 2.34509 23 C 1 dyz Ryd( 4d) 0.00007 2.66316 24 C 1 dx2y2 Ryd( 3d) 0.00108 2.06988 25 C 1 dx2y2 Ryd( 4d) 0.00004 2.63281 26 C 1 dz2 Ryd( 3d) 0.00164 2.69763 27 C 1 dz2 Ryd( 4d) 0.00003 3.00451 28 N 2 s Cor( 1s) 1.99999 -14.46232 29 N 2 s Val( 2s) 1.13726 -0.38355 30 N 2 s Ryd( 3s) 0.00528 0.86928 31 N 2 s Ryd( 4s) 0.00014 3.48705 32 N 2 s Ryd( 5s) 0.00000 29.81067 33 N 2 px Val( 2p) 1.28717 -0.28633 34 N 2 px Ryd( 3p) 0.00030 0.60453 35 N 2 px Ryd( 4p) 0.00002 1.41821 36 N 2 px Ryd( 5p) 0.00000 3.20764 37 N 2 py Val( 2p) 1.23136 -0.28909 38 N 2 py Ryd( 3p) 0.00298 0.62559 39 N 2 py Ryd( 4p) 0.00014 1.43931 40 N 2 py Ryd( 5p) 0.00000 3.25251 41 N 2 pz Val( 2p) 1.26922 -0.21897 42 N 2 pz Ryd( 3p) 0.01135 1.54279 43 N 2 pz Ryd( 4p) 0.00008 5.03665 44 N 2 pz Ryd( 5p) 0.00000 4.10000 45 N 2 dxy Ryd( 3d) 0.00000 1.63529 46 N 2 dxy Ryd( 4d) 0.00000 4.12499 47 N 2 dxz Ryd( 3d) 0.00432 2.18697 48 N 2 dxz Ryd( 4d) 0.00004 4.47351 49 N 2 dyz Ryd( 3d) 0.00128 2.26673 50 N 2 dyz Ryd( 4d) 0.00001 4.65491 51 N 2 dx2y2 Ryd( 3d) 0.00002 1.65192 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.16692 53 N 2 dz2 Ryd( 3d) 0.00157 3.44681 54 N 2 dz2 Ryd( 4d) 0.00016 5.11606 55 N 3 s Cor( 1s) 1.99999 -14.38927 56 N 3 s Val( 2s) 1.60883 -0.43391 57 N 3 s Ryd( 3s) 0.00870 1.51120 58 N 3 s Ryd( 5s) 0.00001 22.75536 59 N 3 s Ryd( 4s) 0.00000 9.89595 60 N 3 px Val( 2p) 1.34353 -0.21226 61 N 3 px Ryd( 3p) 0.00855 0.53143 62 N 3 px Ryd( 4p) 0.00000 2.22765 63 N 3 px Ryd( 5p) 0.00003 1.94817 64 N 3 py Val( 2p) 0.81224 -0.19245 65 N 3 py Ryd( 3p) 0.00126 0.54388 66 N 3 py Ryd( 4p) 0.00003 2.24654 67 N 3 py Ryd( 5p) 0.00001 1.97167 68 N 3 pz Val( 2p) 1.24471 -0.11780 69 N 3 pz Ryd( 3p) 0.00211 0.56601 70 N 3 pz Ryd( 4p) 0.00030 2.49329 71 N 3 pz Ryd( 5p) 0.00006 3.47501 72 N 3 dxy Ryd( 3d) 0.00000 1.47173 73 N 3 dxy Ryd( 4d) 0.00000 4.27232 74 N 3 dxz Ryd( 3d) 0.00430 1.84353 75 N 3 dxz Ryd( 4d) 0.00003 4.42174 76 N 3 dyz Ryd( 3d) 0.00401 1.87091 77 N 3 dyz Ryd( 4d) 0.00001 4.44495 78 N 3 dx2y2 Ryd( 3d) 0.00002 1.47289 79 N 3 dx2y2 Ryd( 4d) 0.00000 4.27616 80 N 3 dz2 Ryd( 3d) 0.00524 2.63049 81 N 3 dz2 Ryd( 4d) 0.00005 4.96512 82 H 4 s Val( 1s) 0.77432 0.02705 83 H 4 s Ryd( 2s) 0.00039 0.69057 84 H 4 s Ryd( 3s) 0.00004 2.07842 85 H 4 px Ryd( 2p) 0.00036 1.71263 86 H 4 py Ryd( 2p) 0.00059 2.36095 87 H 4 pz Ryd( 2p) 0.00017 2.11518 88 H 5 s Val( 1s) 0.77432 0.02705 89 H 5 s Ryd( 2s) 0.00039 0.69057 90 H 5 s Ryd( 3s) 0.00004 2.07842 91 H 5 px Ryd( 2p) 0.00036 1.71263 92 H 5 py Ryd( 2p) 0.00059 2.36095 93 H 5 pz Ryd( 2p) 0.00017 2.11518 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45154 1.99998 4.43009 0.02146 6.45154 N 2 0.04730 1.99999 4.92501 0.02770 6.95270 N 3 -0.04402 1.99999 5.00932 0.03471 7.04402 H 4 0.22412 0.00000 0.77432 0.00155 0.77588 H 5 0.22412 0.00000 0.77432 0.00155 0.77588 ==================================================================== * Total * 0.00000 5.99996 15.91306 0.08698 22.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9994% of 6) Valence 15.91306 ( 99.4566% of 16) Natural Minimal Basis 21.91302 ( 99.6047% of 22) Natural Rydberg Basis 0.08698 ( 0.3953% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.40)3p( 0.01) N 2 [core]2s( 1.14)2p( 3.79)3s( 0.01)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.61)2p( 3.40)3s( 0.01)3p( 0.01)3d( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.21238 0.78762 3 6 0 2 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 15.21242 ( 95.078% of 16) ================== ============================= Total Lewis 21.21238 ( 96.420% of 22) ----------------------------------------------------- Valence non-Lewis 0.74685 ( 3.395% of 22) Rydberg non-Lewis 0.04077 ( 0.185% of 22) ================== ============================= Total non-Lewis 0.78762 ( 3.580% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) 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 2. (1.99999) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.34709) LP ( 1) C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0603 -0.0075 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.97579) LP ( 1) N 3 s( 66.39%)p 0.51( 33.54%)d 0.00( 0.07%) 0.0000 0.8144 0.0263 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5789 0.0150 0.0007 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0006 -0.0261 0.0001 6. (1.99500) BD ( 1) C 1- N 2 ( 35.18%) 0.5931* C 1 s( 30.36%)p 2.29( 69.44%)d 0.01( 0.19%) 0.0000 0.5496 0.0398 -0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8302 0.0706 -0.0141 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0040 0.0432 0.0022 ( 64.82%) 0.8051* N 2 s( 53.83%)p 0.86( 46.12%)d 0.00( 0.05%) 0.0000 0.7328 0.0359 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6790 0.0097 -0.0063 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0001 0.0231 -0.0006 7. (1.95959) BD ( 1) C 1- H 4 ( 60.69%) 0.7791* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 0.5902 -0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 0.0098 0.0108 0.0026 -0.3881 -0.0212 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0042 -0.0208 0.0022 -0.0078 -0.0013 ( 39.31%) 0.6269* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 0.0000 0.0000 -0.0251 0.0147 8. (1.95959) BD ( 1) C 1- H 5 ( 60.69%) 0.7791* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 0.5902 -0.0103 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 -0.0098 -0.0108 -0.0026 -0.3881 -0.0212 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0095 0.0042 -0.0208 0.0022 -0.0078 -0.0013 ( 39.31%) 0.6269* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 0.0000 0.0000 0.0251 0.0147 9. (1.99637) BD ( 1) N 2- N 3 ( 55.59%) 0.7456* N 2 s( 46.23%)p 1.16( 53.67%)d 0.00( 0.10%) 0.0000 0.6785 -0.0445 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7314 0.0417 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0014 0.0289 0.0110 ( 44.41%) 0.6664* N 3 s( 34.16%)p 1.91( 65.40%)d 0.01( 0.44%) 0.0000 0.5782 -0.0855 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8075 0.0431 0.0048 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 0.0658 0.0059 10. (1.99610) BD ( 2) N 2- N 3 ( 47.76%) 0.6911* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0001 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.24%) 0.7228* N 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0104 0.0007 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0612 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98289) BD ( 3) N 2- N 3 ( 60.83%) 0.7800* N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0157 -0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.0001 0.0000 0.0000 0.0000 0.0000 ( 39.17%) 0.6258* N 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0371 0.0021 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0708 0.0015 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01777) BD*( 1) C 1- N 2 ( 64.82%) 0.8051* C 1 s( 30.36%)p 2.29( 69.44%)d 0.01( 0.19%) 0.0000 0.5496 0.0398 -0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8302 0.0706 -0.0141 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0040 0.0432 0.0022 ( 35.18%) -0.5931* N 2 s( 53.83%)p 0.86( 46.12%)d 0.00( 0.05%) 0.0000 0.7328 0.0359 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6790 0.0097 -0.0063 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0001 0.0231 -0.0006 13. (0.00783) BD*( 1) C 1- H 4 ( 39.31%) 0.6269* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 -0.5902 0.0103 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 -0.0098 -0.0108 -0.0026 0.3881 0.0212 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0095 0.0042 0.0208 -0.0022 0.0078 0.0013 ( 60.69%) -0.7791* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0000 0.0000 0.0251 -0.0147 14. (0.00783) BD*( 1) C 1- H 5 ( 39.31%) 0.6269* C 1 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 -0.5902 0.0103 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 0.0098 0.0108 0.0026 0.3881 0.0212 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0042 0.0208 -0.0022 0.0078 0.0013 ( 60.69%) -0.7791* H 5 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0000 0.0000 -0.0251 -0.0147 15. (0.01069) BD*( 1) N 2- N 3 ( 44.41%) 0.6664* N 2 s( 46.23%)p 1.16( 53.67%)d 0.00( 0.10%) 0.0000 0.6785 -0.0445 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7314 0.0417 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0014 0.0289 0.0110 ( 55.59%) -0.7456* N 3 s( 34.16%)p 1.91( 65.40%)d 0.01( 0.44%) 0.0000 0.5782 -0.0855 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8075 0.0431 0.0048 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0002 0.0658 0.0059 16. (0.63628) BD*( 2) N 2- N 3 ( 52.24%) 0.7228* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0001 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.76%) -0.6911* N 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0104 0.0007 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0612 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.06646) BD*( 3) N 2- N 3 ( 39.17%) 0.6258* N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0157 0.0066 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.0001 0.0000 0.0000 0.0000 0.0000 ( 60.83%) -0.7800* N 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9968 0.0371 -0.0021 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0708 -0.0015 0.0000 0.0000 0.0000 0.0000 18. (0.00389) RY ( 1) C 1 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0542 0.9779 -0.0301 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1933 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00139) RY ( 2) C 1 s( 0.00%)p 1.00( 80.73%)d 0.24( 19.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.8735 -0.1067 -0.1815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4106 0.1552 0.0000 0.0000 0.0000 0.0000 20. (0.00085) RY ( 3) C 1 s( 37.96%)p 1.11( 42.10%)d 0.53( 19.93%) 0.0000 -0.0108 0.5826 0.2003 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0473 -0.5942 0.2558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1719 0.1362 -0.3454 0.1786 21. (0.00013) RY ( 4) C 1 s( 1.70%)p54.60( 92.77%)d 3.26( 5.53%) 0.0000 -0.0133 0.1164 0.0402 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0850 0.9565 0.0669 -0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1009 -0.0928 0.1717 0.0841 22. (0.00000) RY ( 5) C 1 s( 25.96%)p 0.04( 0.92%)d 2.82( 73.12%) 23. (0.00000) RY ( 6) C 1 s( 24.77%)p 1.98( 49.11%)d 1.05( 26.12%) 24. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 9) C 1 s( 61.39%)p 0.29( 17.92%)d 0.34( 20.69%) 27. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 28. (0.00000) RY (11) C 1 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 29. (0.00000) RY (12) C 1 s( 52.99%)p 0.01( 0.44%)d 0.88( 46.57%) 30. (0.00000) RY (13) C 1 s( 38.92%)p 1.06( 41.26%)d 0.51( 19.82%) 31. (0.00000) RY (14) C 1 s( 21.15%)p 0.86( 18.13%)d 2.87( 60.73%) 32. (0.00000) RY (15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY (16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 3.81%)d25.26( 96.19%) 35. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 36. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 18.12%)d 4.52( 81.88%) 37. (0.00000) RY (20) C 1 s( 0.59%)p 6.08( 3.59%)d99.99( 95.82%) 38. (0.00000) RY (21) C 1 s( 21.37%)p 0.09( 2.02%)d 3.59( 76.61%) 39. (0.00000) RY (22) C 1 s( 13.16%)p 2.60( 34.14%)d 4.01( 52.70%) 40. (0.01086) RY ( 1) N 2 s( 13.44%)p 6.43( 86.41%)d 0.01( 0.15%) 0.0000 0.0344 0.3601 -0.0594 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0429 -0.9276 0.0425 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0050 0.0109 -0.0354 41. (0.00617) RY ( 2) N 2 s( 0.00%)p 1.00( 5.49%)d17.21( 94.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.2219 -0.0595 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9687 -0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00348) RY ( 3) N 2 s( 0.00%)p 1.00( 88.10%)d 0.14( 11.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9206 0.1799 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3389 -0.0650 0.0000 0.0000 0.0000 0.0000 43. (0.00023) RY ( 4) N 2 s( 61.68%)p 0.04( 2.66%)d 0.58( 35.66%) 0.0000 0.0174 0.4602 0.6361 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.1317 0.0831 -0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1458 -0.0498 -0.5480 0.1803 44. (0.00001) RY ( 5) N 2 s( 25.74%)p 0.18( 4.73%)d 2.70( 69.53%) 45. (0.00000) RY ( 6) N 2 s( 30.14%)p 1.81( 54.55%)d 0.51( 15.30%) 46. (0.00000) RY ( 7) N 2 s( 18.49%)p 2.87( 53.04%)d 1.54( 28.48%) 47. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY ( 9) N 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 49. (0.00000) RY (10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY (11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY (12) N 2 s( 84.92%)p 0.05( 4.15%)d 0.13( 10.93%) 52. (0.00000) RY (13) N 2 s( 20.75%)p 3.58( 74.26%)d 0.24( 4.99%) 53. (0.00000) RY (14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY (15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY (16) N 2 s( 0.00%)p 1.00( 94.69%)d 0.06( 5.31%) 56. (0.00000) RY (17) N 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 57. (0.00000) RY (18) N 2 s( 0.00%)p 1.00( 11.62%)d 7.61( 88.38%) 58. (0.00000) RY (19) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 59. (0.00000) RY (20) N 2 s( 3.16%)p 0.04( 0.11%)d30.60( 96.73%) 60. (0.00000) RY (21) N 2 s( 1.18%)p 0.43( 0.51%)d83.51( 98.32%) 61. (0.00000) RY (22) N 2 s( 40.45%)p 0.49( 19.79%)d 0.98( 39.76%) 62. (0.00975) RY ( 1) N 3 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9886 -0.0019 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1380 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00169) RY ( 2) N 3 s( 80.15%)p 0.22( 17.96%)d 0.02( 1.89%) 0.0000 0.0250 0.8933 0.0534 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0729 0.0304 -0.4158 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0022 0.0648 -0.1212 64. (0.00051) RY ( 3) N 3 s( 0.00%)p 1.00( 96.80%)d 0.03( 3.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0474 0.9500 -0.2506 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1635 0.0726 0.0000 0.0000 0.0000 0.0000 65. (0.00002) RY ( 4) N 3 s( 12.24%)p 5.56( 68.02%)d 1.61( 19.74%) 66. (0.00000) RY ( 5) N 3 s( 18.86%)p 2.83( 53.30%)d 1.48( 27.85%) 67. (0.00000) RY ( 6) N 3 s( 42.64%)p 0.93( 39.77%)d 0.41( 17.60%) 68. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY ( 9) N 3 s( 37.63%)p 0.88( 32.98%)d 0.78( 29.39%) 71. (0.00000) RY (10) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY (11) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY (12) N 3 s( 43.95%)p 1.24( 54.50%)d 0.04( 1.54%) 74. (0.00000) RY (13) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY (14) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY (15) N 3 s( 0.00%)p 1.00( 2.28%)d42.78( 97.72%) 77. (0.00000) RY (16) N 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 78. (0.00000) RY (17) N 3 s( 0.00%)p 1.00( 3.19%)d30.36( 96.81%) 79. (0.00000) RY (18) N 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 80. (0.00000) RY (19) N 3 s( 1.79%)p 2.81( 5.03%)d52.08( 93.18%) 81. (0.00000) RY (20) N 3 s( 0.01%)p 1.00( 0.35%)d99.99( 99.64%) 82. (0.00000) RY (21) N 3 s( 57.88%)p 0.18( 10.25%)d 0.55( 31.87%) 83. (0.00000) RY (22) N 3 s( 4.30%)p 4.40( 18.91%)d17.88( 76.80%) 84. (0.00041) RY ( 1) H 4 s( 96.72%)p 0.03( 3.28%) 0.0000 0.9834 0.0150 0.0000 -0.1332 -0.1227 85. (0.00036) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00011) RY ( 3) H 4 s( 31.85%)p 2.14( 68.15%) -0.0215 -0.1145 0.5522 0.0000 -0.8243 0.0447 87. (0.00002) RY ( 4) H 4 s( 69.45%)p 0.44( 30.55%) 88. (0.00000) RY ( 5) H 4 s( 2.06%)p47.43( 97.94%) 89. (0.00041) RY ( 1) H 5 s( 96.72%)p 0.03( 3.28%) 0.0000 0.9834 0.0150 0.0000 0.1332 -0.1227 90. (0.00036) RY ( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 91. (0.00011) RY ( 3) H 5 s( 31.85%)p 2.14( 68.15%) -0.0215 -0.1145 0.5522 0.0000 0.8243 0.0447 92. (0.00002) RY ( 4) H 5 s( 69.45%)p 0.44( 30.55%) 93. (0.00000) RY ( 5) H 5 s( 2.06%)p47.43( 97.94%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) C 1 -- -- 88.6 180.0 -- -- -- -- 5. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 7. BD ( 1) C 1- H 4 117.9 90.0 116.4 90.0 1.5 -- -- -- 8. BD ( 1) C 1- H 5 117.9 270.0 116.4 270.0 1.5 -- -- -- 10. BD ( 2) N 2- N 3 0.0 0.0 88.1 180.0 88.1 92.3 180.0 87.7 11. BD ( 3) N 2- N 3 0.0 0.0 88.5 90.0 88.5 92.6 270.0 87.4 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 3:- N 2-: C 1 50.4/49.6 3.9795 10 4 14 15 4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) C 1 16. BD*( 2) N 2- N 3 183.39 0.13 0.138 4. LP ( 1) C 1 18. RY ( 1) C 1 3.09 0.67 0.040 4. LP ( 1) C 1 34. RY (17) C 1 1.28 2.04 0.046 4. LP ( 1) C 1 41. RY ( 2) N 2 2.23 2.10 0.061 4. LP ( 1) C 1 55. RY (16) N 2 0.92 1.07 0.028 4. LP ( 1) C 1 85. RY ( 2) H 4 0.91 1.88 0.037 4. LP ( 1) C 1 90. RY ( 2) H 5 0.91 1.88 0.037 5. LP ( 1) N 3 12. BD*( 1) C 1- N 2 11.06 1.02 0.095 5. LP ( 1) N 3 23. RY ( 6) C 1 0.83 2.40 0.040 5. LP ( 1) N 3 26. RY ( 9) C 1 0.88 7.97 0.075 5. LP ( 1) N 3 29. RY (12) C 1 0.62 6.72 0.057 5. LP ( 1) N 3 30. RY (13) C 1 0.79 3.32 0.046 5. LP ( 1) N 3 38. RY (21) C 1 0.58 7.36 0.058 5. LP ( 1) N 3 40. RY ( 1) N 2 9.64 1.62 0.112 6. BD ( 1) C 1- N 2 15. BD*( 1) N 2- N 3 3.46 1.63 0.067 6. BD ( 1) C 1- N 2 63. RY ( 2) N 3 2.74 2.87 0.079 7. BD ( 1) C 1- H 4 15. BD*( 1) N 2- N 3 3.71 1.30 0.062 7. BD ( 1) C 1- H 4 17. BD*( 3) N 2- N 3 8.18 0.52 0.058 7. BD ( 1) C 1- H 4 40. RY ( 1) N 2 1.03 1.65 0.037 7. BD ( 1) C 1- H 4 42. RY ( 3) N 2 1.20 1.29 0.035 8. BD ( 1) C 1- H 5 15. BD*( 1) N 2- N 3 3.71 1.30 0.062 8. BD ( 1) C 1- H 5 17. BD*( 3) N 2- N 3 8.18 0.52 0.058 8. BD ( 1) C 1- H 5 40. RY ( 1) N 2 1.03 1.65 0.037 8. BD ( 1) C 1- H 5 42. RY ( 3) N 2 1.20 1.29 0.035 9. BD ( 1) N 2- N 3 12. BD*( 1) C 1- N 2 3.88 1.56 0.069 9. BD ( 1) N 2- N 3 20. RY ( 3) C 1 1.74 3.90 0.074 10. BD ( 2) N 2- N 3 16. BD*( 2) N 2- N 3 6.20 0.42 0.046 10. BD ( 2) N 2- N 3 18. RY ( 1) C 1 2.33 0.96 0.042 11. BD ( 3) N 2- N 3 13. BD*( 1) C 1- H 4 4.22 0.87 0.054 11. BD ( 3) N 2- N 3 14. BD*( 1) C 1- H 5 4.22 0.87 0.054 11. BD ( 3) N 2- N 3 19. RY ( 2) C 1 1.46 1.61 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.21061 2. CR ( 1) N 2 1.99999 -14.46232 3. CR ( 1) N 3 1.99999 -14.38927 4. LP ( 1) C 1 1.34709 -0.16602 16(v),18(g),41(v),34(g) 55(v),85(v),90(v) 5. LP ( 1) N 3 1.97579 -0.49422 12(v),40(v),26(r),23(r) 30(r),29(r),38(r) 6. BD ( 1) C 1- N 2 1.99500 -0.85025 15(g),63(v) 7. BD ( 1) C 1- H 4 1.95959 -0.52217 17(v),15(v),42(v),40(v) 8. BD ( 1) C 1- H 5 1.95959 -0.52217 17(v),15(v),42(v),40(v) 9. BD ( 1) N 2- N 3 1.99637 -1.03141 12(g),20(v) 10. BD ( 2) N 2- N 3 1.99610 -0.45679 16(g),18(v) 11. BD ( 3) N 2- N 3 1.98289 -0.46691 13(v),14(v),19(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- N 2 0.01777 0.52765 13. BD*( 1) C 1- H 4 0.00783 0.40241 14. BD*( 1) C 1- H 5 0.00783 0.40241 15. BD*( 1) N 2- N 3 0.01069 0.78094 16. BD*( 2) N 2- N 3 0.63628 -0.03479 17. BD*( 3) N 2- N 3 0.06646 -0.00512 18. RY ( 1) C 1 0.00389 0.49936 19. RY ( 2) C 1 0.00139 1.14242 20. RY ( 3) C 1 0.00085 2.86390 21. RY ( 4) C 1 0.00013 0.63959 22. RY ( 5) C 1 0.00000 1.89791 23. RY ( 6) C 1 0.00000 1.90445 24. RY ( 7) C 1 0.00000 1.14078 25. RY ( 8) C 1 0.00000 1.57282 26. RY ( 9) C 1 0.00000 7.47638 27. RY (10) C 1 0.00000 1.67597 28. RY (11) C 1 0.00000 1.51734 29. RY (12) C 1 0.00000 6.22963 30. RY (13) C 1 0.00000 2.82666 31. RY (14) C 1 0.00000 5.00188 32. RY (15) C 1 0.00000 1.61230 33. RY (16) C 1 0.00000 2.31564 34. RY (17) C 1 0.00000 1.87114 35. RY (18) C 1 0.00000 2.50839 36. RY (19) C 1 0.00000 2.10171 37. RY (20) C 1 0.00000 2.46078 38. RY (21) C 1 0.00000 6.86290 39. RY (22) C 1 0.00000 2.11645 40. RY ( 1) N 2 0.01086 1.12678 41. RY ( 2) N 2 0.00617 1.93661 42. RY ( 3) N 2 0.00348 0.76881 43. RY ( 4) N 2 0.00023 2.59002 44. RY ( 5) N 2 0.00001 3.57979 45. RY ( 6) N 2 0.00000 6.54601 46. RY ( 7) N 2 0.00000 4.38681 47. RY ( 8) N 2 0.00000 1.17951 48. RY ( 9) N 2 0.00000 3.21493 49. RY (10) N 2 0.00000 1.54980 50. RY (11) N 2 0.00000 3.25854 51. RY (12) N 2 0.00000 26.88951 52. RY (13) N 2 0.00000 3.30669 53. RY (14) N 2 0.00000 1.63529 54. RY (15) N 2 0.00000 4.12499 55. RY (16) N 2 0.00000 0.90726 56. RY (17) N 2 0.00000 4.64817 57. RY (18) N 2 0.00000 2.07698 58. RY (19) N 2 0.00000 4.58360 59. RY (20) N 2 0.00000 1.68968 60. RY (21) N 2 0.00000 4.22191 61. RY (22) N 2 0.00000 4.88430 62. RY ( 1) N 3 0.00975 0.54827 63. RY ( 2) N 3 0.00169 2.01605 64. RY ( 3) N 3 0.00051 0.50187 65. RY ( 4) N 3 0.00002 3.42537 66. RY ( 5) N 3 0.00000 3.62291 67. RY ( 6) N 3 0.00000 13.99926 68. RY ( 7) N 3 0.00000 2.22881 69. RY ( 8) N 3 0.00000 1.94227 70. RY ( 9) N 3 0.00000 5.03943 71. RY (10) N 3 0.00000 2.30168 72. RY (11) N 3 0.00000 1.99165 73. RY (12) N 3 0.00000 1.96963 74. RY (13) N 3 0.00000 1.47173 75. RY (14) N 3 0.00000 4.27232 76. RY (15) N 3 0.00000 1.84892 77. RY (16) N 3 0.00000 4.40161 78. RY (17) N 3 0.00000 1.87257 79. RY (18) N 3 0.00000 4.40198 80. RY (19) N 3 0.00000 2.33016 81. RY (20) N 3 0.00000 4.26808 82. RY (21) N 3 0.00000 11.44115 83. RY (22) N 3 0.00000 5.89530 84. RY ( 1) H 4 0.00041 0.72370 85. RY ( 2) H 4 0.00036 1.71263 86. RY ( 3) H 4 0.00011 2.45995 87. RY ( 4) H 4 0.00002 1.98003 88. RY ( 5) H 4 0.00000 2.07899 89. RY ( 1) H 5 0.00041 0.72370 90. RY ( 2) H 5 0.00036 1.71263 91. RY ( 3) H 5 0.00011 2.45995 92. RY ( 4) H 5 0.00002 1.98003 93. RY ( 5) H 5 0.00000 2.07899 ------------------------------- Total Lewis 21.21238 ( 96.4199%) Valence non-Lewis 0.74685 ( 3.3948%) Rydberg non-Lewis 0.04077 ( 0.1853%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06846314 2 8 0 22 0 2.520 1.384 2 9/19 0.05703445 8 97 -6 7 0 0.307 0.184 3 9/27 0.05569902 9 24 -2 0 0 0.128 0.074 QPNRT(9/27): D(0)=0.09208563; D(w)=0.05569902; dbmax=0.128; dbrms=0.074 Timing(sec): search=0.32; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 1 1 0 1 1 2. N 1 0 3 0 0 3. N 0 3 1 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 33.66 2 28.92 C 1- N 3, ( N 2- N 3), ( C 1), N 2 3 21.24 C 1- N 2, ( N 2- N 3), ( C 1), N 3 4 3.72 C 1- N 2, C 1- N 2, ( C 1- H 5), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, N 3 5 3.72 C 1- N 2, C 1- N 2, ( C 1- H 4), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, N 3 6 2.82 ( C 1- N 2), C 1- N 3, C 1- N 3, ( N 2- N 3), ( N 2- N 3), ( C 1), N 2, N 2 7 2.69 C 1- N 2, C 1- N 2, ( C 1- H 5), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, H 5 8 2.69 C 1- N 2, C 1- N 2, ( C 1- H 4), ( N 2- N 3), ( N 2- N 3), ( C 1), N 3, H 4 9 0.56 ( C 1- N 2), C 1- N 3, N 2, ( N 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.3422 1.4347 0.3512 0.9360 0.9360 c --- 1.1197 0.3239 0.7358 0.7358 i --- 0.3150 0.0273 0.2002 0.2002 2. N t 1.4347 0.3512 2.1858 0.0000 0.0000 c 1.1197 --- 1.8730 0.0000 0.0000 i 0.3150 --- 0.3129 0.0000 0.0000 3. N t 0.3512 2.1858 1.4092 0.0000 0.0000 c 0.3239 1.8730 --- 0.0000 0.0000 i 0.0273 0.3129 --- 0.0000 0.0000 4. H t 0.9360 0.0000 0.0000 0.0269 0.0000 c 0.7358 0.0000 0.0000 --- 0.0000 i 0.2002 0.0000 0.0000 --- 0.0000 5. H t 0.9360 0.0000 0.0000 0.0000 0.0269 c 0.7358 0.0000 0.0000 0.0000 --- i 0.2002 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.6578 2.9151 0.7427 8.0000 2. N 3.6206 2.9927 0.6279 7.9435 3. N 2.5370 2.1968 0.3402 7.8925 4. H 0.9360 0.7358 0.2002 1.9257 5. H 0.9360 0.7358 0.2002 1.9257 $NRTSTR STR ! Wgt=33.66%; rhoNL=0.78762; D(0)=0.09209 LONE 1 1 3 1 END BOND S 1 2 S 1 4 S 1 5 T 2 3 END END STR ! Wgt=28.92%; rhoNL=0.84873; D(0)=0.09559 LONE 2 1 3 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=21.24%; rhoNL=0.78989; D(0)=0.09222 LONE 3 2 END BOND D 1 2 S 1 4 S 1 5 D 2 3 END END STR ! Wgt=3.72%; rhoNL=2.51168; D(0)=0.16437 LONE 3 3 END BOND T 1 2 S 1 4 S 2 3 END END STR ! Wgt=3.72%; rhoNL=2.51168; D(0)=0.16437 LONE 3 3 END BOND T 1 2 S 1 5 S 2 3 END END STR ! Wgt=2.82%; rhoNL=2.59489; D(0)=0.16707 LONE 2 2 3 1 END BOND D 1 3 S 1 4 S 1 5 S 2 3 END END STR ! Wgt=2.69%; rhoNL=2.55378; D(0)=0.16574 LONE 3 2 5 1 END BOND T 1 2 S 1 4 S 2 3 END END STR ! Wgt=2.69%; rhoNL=2.55378; D(0)=0.16574 LONE 3 2 4 1 END BOND T 1 2 S 1 5 S 2 3 END END $END NBO analysis completed in 0.56 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51103411 words (389.89 MB) Maximum scratch memory used by G16NBO was 21730 words (0.17 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385488/Gau-109667.EUF" Read unf file /scratch/webmo-1704971/385488/Gau-109667.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CH2N2 diazomethane C2v NBO 7 NAtoms= 5 NBasis= 93 NBsUse= 93 ICharg= 0 Multip= 1 NE= 22 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 NRI=1 N= 5 Recovered energy= -148.789541404 dipole= -0.000000000000 -0.000000000000 -0.654195718849 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H2N2\ESSELMAN\07-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) Geom=Conne ctivity\\CH2N2 diazomethane C2v NBO 7\\0,1\C,0,0.,0.,0.\N,0,0.,0.,1.29 3008\N,0,0.,0.,2.426434\H,0,0.,0.951624,-0.504205\H,0,0.,-0.951624,-0. 504205\\Version=ES64L-G16RevC.01\State=1-A1\HF=-148.7895414\RMSD=1.242 e-09\Dipole=0.,0.,-0.6541957\Quadrupole=-1.0373116,1.7903055,-0.752993 9,0.,0.,0.\PG=C02V [C2(C1N1N1),SGV(H2)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 20:54:13 2026.