Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385417/Gau-12043.inp" -scrdir="/scratch/webmo-1704971/385417/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12045. 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 5-Jun-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,NBO7Read) ----------------------------------------------------- 1/38=1,163=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; ----------------- ON2 nitrous oxide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 O 1 B2 2 A1 Variables: B1 1.12181 B2 1.18769 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.121813 3 8 0 0.000000 0.000000 -1.187685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121813 0.000000 3 O 1.187685 2.309498 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074945 2 7 0 0.000000 0.000000 -1.196758 3 8 0 0.000000 0.000000 1.112740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6537670 12.6537670 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 0.6293480000D+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 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8964100559 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 81 RedAO= T EigKep= 4.78D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 ExpMin= 6.39D-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 (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.724303615 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 Alpha occ. eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 Alpha occ. eigenvalues -- -0.35510 Alpha virt. eigenvalues -- -0.02986 -0.02986 0.00172 0.07981 0.09136 Alpha virt. eigenvalues -- 0.09136 0.13540 0.15481 0.15481 0.16594 Alpha virt. eigenvalues -- 0.22744 0.25636 0.25636 0.31637 0.35042 Alpha virt. eigenvalues -- 0.58287 0.68263 0.68263 0.76170 0.76170 Alpha virt. eigenvalues -- 0.78185 0.78185 0.78991 0.85703 1.01291 Alpha virt. eigenvalues -- 1.03640 1.03640 1.06193 1.08459 1.08459 Alpha virt. eigenvalues -- 1.12740 1.12740 1.18935 1.58138 1.58138 Alpha virt. eigenvalues -- 1.63906 1.68547 1.68547 1.94736 2.31505 Alpha virt. eigenvalues -- 2.31505 2.55237 2.68874 3.65355 3.65355 Alpha virt. eigenvalues -- 3.95903 3.95903 4.33137 4.42743 4.53668 Alpha virt. eigenvalues -- 4.53668 4.53744 4.53744 4.68432 4.72266 Alpha virt. eigenvalues -- 4.72266 5.01277 5.01277 5.16990 5.16990 Alpha virt. eigenvalues -- 5.90939 6.10163 6.65658 6.65658 6.92701 Alpha virt. eigenvalues -- 6.92701 7.22043 35.22797 36.04137 49.97030 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 1 1 N 1S 0.00002 0.55730 -0.00290 -0.09474 -0.04094 2 2S 0.00001 0.46554 -0.00216 -0.14826 -0.06461 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 0.00019 0.00053 -0.00067 0.03591 -0.18244 6 3S 0.00151 0.01637 0.00079 0.41278 0.18760 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 0.00065 -0.00116 0.00270 0.05656 -0.23899 10 4S -0.01085 0.01320 -0.00798 0.17104 0.03605 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 0.01948 0.00397 -0.01478 -0.04477 0.02496 14 5S -0.00217 -0.01243 0.00627 0.01488 0.01924 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 -0.00179 0.00108 -0.01060 0.03493 0.00515 18 6D 0 0.00009 0.00104 -0.00002 0.02010 0.00615 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00285 0.00524 -0.00599 0.02041 -0.00981 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00002 0.00273 0.55728 -0.03727 -0.08183 29 2S -0.00012 0.00268 0.46577 -0.05766 -0.12828 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 -0.00025 0.00070 0.00193 0.05134 0.10296 33 3S 0.00122 -0.00244 0.01835 0.15232 0.35942 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 0.00213 -0.00451 0.00348 0.06437 0.13836 37 4S 0.02079 -0.00708 -0.01735 0.01867 0.23760 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 0.00841 -0.00378 -0.00589 0.00049 0.06368 41 5S -0.00165 0.00955 -0.01250 0.02990 -0.02427 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 -0.00090 0.00306 -0.00097 0.00268 -0.01422 45 6D 0 0.00006 -0.00043 0.00103 0.00775 0.01741 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00074 -0.00263 -0.00019 0.00897 0.01177 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.55132 -0.00004 -0.00000 -0.07998 0.06192 56 2S 0.46966 -0.00001 -0.00009 -0.12748 0.09907 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 -0.00167 -0.00065 0.00017 -0.07681 0.04404 60 3S 0.01506 0.00054 0.00086 0.36401 -0.28768 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 -0.00077 0.00239 -0.00136 -0.11499 0.06472 64 4S -0.01825 -0.01339 0.01249 0.26268 -0.22984 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 0.00573 0.00694 -0.00628 -0.05968 0.04392 68 5S 0.00523 0.00421 0.01245 -0.07163 -0.00579 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 -0.00130 -0.00204 -0.00128 0.01926 -0.00231 72 6D 0 0.00040 0.00022 0.00001 0.00932 -0.00531 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00069 -0.00257 0.00043 0.01789 -0.00931 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 1 1 N 1S 0.05379 0.00000 0.00000 0.02902 0.00000 2 2S 0.08716 0.00000 0.00000 0.04786 0.00000 3 2PX 0.00000 0.00000 0.22620 0.00000 0.00000 4 2PY 0.00000 0.22620 0.00000 0.00000 -0.05602 5 2PZ -0.10445 0.00000 0.00000 0.11611 0.00000 6 3S -0.27458 0.00000 0.00000 -0.15502 0.00000 7 3PX 0.00000 0.00000 0.34082 0.00000 0.00000 8 3PY 0.00000 0.34082 0.00000 0.00000 -0.08342 9 3PZ -0.15825 0.00000 0.00000 0.16946 0.00000 10 4S -0.25224 0.00000 0.00000 -0.17782 0.00000 11 4PX 0.00000 0.00000 0.19242 0.00000 0.00000 12 4PY 0.00000 0.19242 0.00000 0.00000 -0.07046 13 4PZ -0.06994 0.00000 0.00000 0.14552 0.00000 14 5S 0.02775 0.00000 0.00000 0.17240 0.00000 15 5PX 0.00000 0.00000 0.02861 0.00000 0.00000 16 5PY 0.00000 0.02861 0.00000 0.00000 0.00497 17 5PZ 0.01622 0.00000 0.00000 -0.05623 0.00000 18 6D 0 -0.00222 0.00000 0.00000 -0.00306 0.00000 19 6D+1 0.00000 0.00000 -0.00085 0.00000 0.00000 20 6D-1 0.00000 -0.00085 0.00000 0.00000 0.02221 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00183 0.00000 0.00000 0.01323 0.00000 24 7D+1 0.00000 0.00000 0.00479 0.00000 0.00000 25 7D-1 0.00000 0.00479 0.00000 0.00000 0.07754 26 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S -0.03795 0.00000 0.00000 -0.07927 0.00000 29 2S -0.06093 0.00000 0.00000 -0.12736 0.00000 30 2PX 0.00000 0.00000 0.12152 0.00000 0.00000 31 2PY 0.00000 0.12152 0.00000 0.00000 -0.18787 32 2PZ -0.01155 0.00000 0.00000 -0.20889 0.00000 33 3S 0.18102 0.00000 0.00000 0.36273 0.00000 34 3PX 0.00000 0.00000 0.18404 0.00000 0.00000 35 3PY 0.00000 0.18404 0.00000 0.00000 -0.26706 36 3PZ -0.01687 0.00000 0.00000 -0.27924 0.00000 37 4S 0.16083 0.00000 0.00000 0.58435 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4PY 0.00000 0.17932 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.07075 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.00116 0.00000 69 5PX 0.00919 0.00000 0.00000 0.00000 0.02439 70 5PY 0.00000 0.00919 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00135 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.24212 67 4PZ 0.00000 0.06206 68 5S 0.00000 0.00000 0.01496 69 5PX 0.00000 0.00000 0.00000 0.00752 70 5PY 0.02439 0.00000 0.00000 0.00000 0.00752 71 5PZ 0.00000 -0.00211 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00085 72 6D 0 0.00000 0.00049 73 6D+1 0.00000 0.00000 0.00017 74 6D-1 0.00000 0.00000 0.00000 0.00017 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 0.00037 0.00000 0.00000 -0.00000 78 7D+1 0.00000 0.00000 0.00027 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00027 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 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00136 78 7D+1 0.00000 0.00000 0.00217 79 7D-1 0.00000 0.00000 0.00000 0.00217 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 81 81 7D-2 0.00000 Gross orbital populations: 1 1 1 N 1S 1.09469 2 2S 0.89595 3 2PX 0.25388 4 2PY 0.25388 5 2PZ 0.29321 6 3S 0.90775 7 3PX 0.56936 8 3PY 0.56936 9 3PZ 0.58669 10 4S 0.32209 11 4PX 0.31153 12 4PY 0.31153 13 4PZ -0.14748 14 5S 0.09418 15 5PX 0.02489 16 5PY 0.02489 17 5PZ 0.06366 18 6D 0 0.00632 19 6D+1 0.00786 20 6D-1 0.00786 21 6D+2 -0.00000 22 6D-2 0.00000 23 7D 0 0.01562 24 7D+1 0.10186 25 7D-1 0.10186 26 7D+2 -0.00000 27 7D-2 -0.00000 28 2 N 1S 1.09519 29 2S 0.89549 30 2PX 0.23264 31 2PY 0.23264 32 2PZ 0.27672 33 3S 0.97334 34 3PX 0.49946 35 3PY 0.49946 36 3PZ 0.55590 37 4S 0.97971 38 4PX 0.33379 39 4PY 0.33379 40 4PZ 0.15693 41 5S -0.08411 42 5PX 0.00813 43 5PY 0.00813 44 5PZ 0.03779 45 6D 0 0.00765 46 6D+1 0.00364 47 6D-1 0.00364 48 6D+2 0.00000 49 6D-2 -0.00000 50 7D 0 0.00963 51 7D+1 0.02397 52 7D-1 0.02397 53 7D+2 0.00000 54 7D-2 0.00000 55 3 O 1S 1.08407 56 2S 0.90875 57 2PX 0.35407 58 2PY 0.35407 59 2PZ 0.24242 60 3S 1.03853 61 3PX 0.71648 62 3PY 0.71648 63 3PZ 0.53687 64 4S 0.95061 65 4PX 0.52186 66 4PY 0.52186 67 4PZ 0.25560 68 5S -0.05589 69 5PX 0.02072 70 5PY 0.02072 71 5PZ -0.01437 72 6D 0 0.00292 73 6D+1 0.00092 74 6D-1 0.00092 75 6D+2 -0.00000 76 6D-2 -0.00000 77 7D 0 0.01355 78 7D+1 0.01496 79 7D-1 0.01496 80 7D+2 -0.00000 81 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 5.656303 0.709402 0.305724 2 N 0.709402 6.498634 -0.100531 3 O 0.305724 -0.100531 8.015874 Mulliken charges: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Electronic spatial extent (au): = 108.4810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1013 Tot= 0.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3755 YY= -15.3755 ZZ= -19.2375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2873 YY= 1.2873 ZZ= -2.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2140 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0063 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6466 YYYY= -12.6466 ZZZZ= -107.4954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2155 XXZZ= -19.7504 YYZZ= -19.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.089641005589D+01 E-N=-5.553717576095D+02 KE= 1.841493550066D+02 Symmetry A1 KE= 1.676230320085D+02 Symmetry A2 KE= 3.467059272402D-51 Symmetry B1 KE= 8.263161499013D+00 Symmetry B2 KE= 8.263161499013D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.232924 29.127848 2 O -14.550816 22.045289 3 O -14.419893 22.049807 4 O -1.256800 2.717431 5 O -1.103504 2.703351 6 O -0.615161 2.922744 7 O -0.574736 1.852006 8 O -0.574736 1.852006 9 O -0.488889 2.245046 10 O -0.355101 2.279575 11 O -0.355101 2.279575 12 V -0.029858 2.408348 13 V -0.029858 2.408348 14 V 0.001718 0.693816 15 V 0.079813 0.345743 16 V 0.091364 0.496576 17 V 0.091364 0.496576 18 V 0.135402 0.425966 19 V 0.154812 0.430719 20 V 0.154812 0.430719 21 V 0.165941 2.716906 22 V 0.227437 0.455046 23 V 0.256360 0.567636 24 V 0.256360 0.567636 25 V 0.316374 0.999567 26 V 0.350418 1.077671 27 V 0.582867 1.786931 28 V 0.682634 1.826029 29 V 0.682634 1.826029 30 V 0.761702 1.492494 31 V 0.761702 1.492494 32 V 0.781848 1.971704 33 V 0.781848 1.971704 34 V 0.789909 2.866072 35 V 0.857032 2.802698 36 V 1.012911 2.609812 37 V 1.036397 2.619736 38 V 1.036397 2.619736 39 V 1.061931 3.044864 40 V 1.084587 2.100355 41 V 1.084587 2.100355 42 V 1.127400 1.832141 43 V 1.127400 1.832141 44 V 1.189346 2.982163 45 V 1.581384 2.433906 46 V 1.581384 2.433906 47 V 1.639055 4.012616 48 V 1.685472 2.816376 49 V 1.685472 2.816376 50 V 1.947356 3.673499 51 V 2.315047 3.604814 52 V 2.315047 3.604814 53 V 2.552371 4.578094 54 V 2.688744 5.655806 55 V 3.653549 8.867931 56 V 3.653549 8.867931 57 V 3.959029 8.854655 58 V 3.959029 8.854655 59 V 4.331370 10.233488 60 V 4.427435 7.079678 61 V 4.536683 7.054776 62 V 4.536683 7.054776 63 V 4.537444 7.106432 64 V 4.537444 7.106432 65 V 4.684323 9.876739 66 V 4.722656 7.247027 67 V 4.722656 7.247027 68 V 5.012768 11.452889 69 V 5.012768 11.452889 70 V 5.169900 8.199434 71 V 5.169900 8.199434 72 V 5.909393 10.645238 73 V 6.101628 11.051966 74 V 6.656575 10.151062 75 V 6.656575 10.151062 76 V 6.927009 10.425195 77 V 6.927009 10.425195 78 V 7.220431 10.809935 79 V 35.227972 89.021174 80 V 36.041372 89.110358 81 V 49.970305 123.671396 Total kinetic energy from orbitals= 1.841493550066D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385417/Gau-12045.EIn" output file "/scratch/webmo-1704971/385417/Gau-12045.EOu" message file "/scratch/webmo-1704971/385417/Gau-12045.EMs" fchk file "/scratch/webmo-1704971/385417/Gau-12045.EFC" mat. el file "/scratch/webmo-1704971/385417/Gau-12045.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385417/Gau-12045.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 21 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 21 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 21 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 42 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 42 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 42 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 63 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 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 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 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 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 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 9 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 3321 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3321 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3321 length 3321 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3321 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6561 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 9963 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 81 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6561 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3321 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3321 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3321 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3321 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: ON2 nitrous oxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.55072 2 N 1 s Val( 2s) 1.02430 -0.40007 3 N 1 s Ryd( 3s) 0.00010 4.57905 4 N 1 s Ryd( 5s) 0.00006 20.02300 5 N 1 s Ryd( 4s) 0.00002 11.29908 6 N 1 px Val( 2p) 1.20984 -0.33475 7 N 1 px Ryd( 3p) 0.00059 0.68242 8 N 1 px Ryd( 5p) 0.00003 2.74256 9 N 1 px Ryd( 4p) 0.00002 1.29242 10 N 1 py Val( 2p) 1.20984 -0.33475 11 N 1 py Ryd( 3p) 0.00059 0.68242 12 N 1 py Ryd( 5p) 0.00003 2.74256 13 N 1 py Ryd( 4p) 0.00002 1.29242 14 N 1 pz Val( 2p) 1.10388 -0.20060 15 N 1 pz Ryd( 3p) 0.01959 1.06565 16 N 1 pz Ryd( 5p) 0.00017 7.25242 17 N 1 pz Ryd( 4p) 0.00005 6.98064 18 N 1 dxy Ryd( 3d) 0.00000 1.38759 19 N 1 dxy Ryd( 4d) 0.00000 4.21879 20 N 1 dxz Ryd( 3d) 0.00553 2.46271 21 N 1 dxz Ryd( 4d) 0.00002 4.25881 22 N 1 dyz Ryd( 3d) 0.00553 2.46271 23 N 1 dyz Ryd( 4d) 0.00002 4.25881 24 N 1 dx2y2 Ryd( 3d) 0.00000 1.38759 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.21879 26 N 1 dz2 Ryd( 3d) 0.00175 3.30090 27 N 1 dz2 Ryd( 4d) 0.00019 4.86738 28 N 2 s Cor( 1s) 1.99999 -14.41906 29 N 2 s Val( 2s) 1.63500 -0.47777 30 N 2 s Ryd( 3s) 0.00531 1.74415 31 N 2 s Ryd( 4s) 0.00020 3.71108 32 N 2 s Ryd( 5s) 0.00000 22.54367 33 N 2 px Val( 2p) 1.10163 -0.23209 34 N 2 px Ryd( 3p) 0.00204 0.64640 35 N 2 px Ryd( 5p) 0.00001 2.40335 36 N 2 px Ryd( 4p) 0.00001 1.74647 37 N 2 py Val( 2p) 1.10163 -0.23209 38 N 2 py Ryd( 3p) 0.00204 0.64640 39 N 2 py Ryd( 5p) 0.00001 2.40335 40 N 2 py Ryd( 4p) 0.00001 1.74647 41 N 2 pz Val( 2p) 1.21414 -0.13715 42 N 2 pz Ryd( 3p) 0.00196 0.70881 43 N 2 pz Ryd( 5p) 0.00027 3.17827 44 N 2 pz Ryd( 4p) 0.00002 1.85552 45 N 2 dxy Ryd( 3d) 0.00000 1.39439 46 N 2 dxy Ryd( 4d) 0.00000 4.29102 47 N 2 dxz Ryd( 3d) 0.00548 1.81324 48 N 2 dxz Ryd( 4d) 0.00003 4.36473 49 N 2 dyz Ryd( 3d) 0.00548 1.81324 50 N 2 dyz Ryd( 4d) 0.00003 4.36473 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.39439 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.29102 53 N 2 dz2 Ryd( 3d) 0.00527 2.87201 54 N 2 dz2 Ryd( 4d) 0.00006 5.05406 55 O 3 s Cor( 1s) 1.99999 -19.23189 56 O 3 s Val( 2s) 1.74437 -0.76451 57 O 3 s Ryd( 3s) 0.00145 1.79885 58 O 3 s Ryd( 4s) 0.00012 3.37616 59 O 3 s Ryd( 5s) 0.00000 45.37187 60 O 3 px Val( 2p) 1.66666 -0.34760 61 O 3 px Ryd( 3p) 0.00303 0.61041 62 O 3 px Ryd( 4p) 0.00002 0.84695 63 O 3 px Ryd( 5p) 0.00000 4.77341 64 O 3 py Val( 2p) 1.66666 -0.34760 65 O 3 py Ryd( 3p) 0.00303 0.61041 66 O 3 py Ryd( 4p) 0.00002 0.84695 67 O 3 py Ryd( 5p) 0.00000 4.77341 68 O 3 pz Val( 2p) 1.23458 -0.29061 69 O 3 pz Ryd( 3p) 0.00140 0.62357 70 O 3 pz Ryd( 4p) 0.00069 0.86846 71 O 3 pz Ryd( 5p) 0.00002 5.81753 72 O 3 dxy Ryd( 3d) 0.00000 1.55594 73 O 3 dxy Ryd( 4d) 0.00000 6.53943 74 O 3 dxz Ryd( 3d) 0.00502 1.85176 75 O 3 dxz Ryd( 4d) 0.00005 6.80657 76 O 3 dyz Ryd( 3d) 0.00502 1.85176 77 O 3 dyz Ryd( 4d) 0.00005 6.80657 78 O 3 dx2y2 Ryd( 3d) 0.00000 1.55594 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.53943 80 O 3 dz2 Ryd( 3d) 0.00502 2.40466 81 O 3 dz2 Ryd( 4d) 0.00004 7.02045 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.41783 1.99999 4.54787 0.03431 6.58217 N 2 -0.08059 1.99999 5.05241 0.02819 7.08059 O 3 -0.33724 1.99999 6.31227 0.02497 8.33724 ==================================================================== * Total * 0.00000 5.99997 15.91255 0.08748 22.00000 Natural Population --------------------------------------------------------- Core 5.99997 ( 99.9995% of 6) Valence 15.91255 ( 99.4534% of 16) Natural Minimal Basis 21.91252 ( 99.6024% of 22) Natural Rydberg Basis 0.08748 ( 0.3976% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.02)2p( 3.52)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.63)2p( 3.42)3s( 0.01)3p( 0.01)3d( 0.02) O 3 [core]2s( 1.74)2p( 4.57)3p( 0.01)3d( 0.02) 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 20.15492 1.84508 3 4 0 4 2 2 2 2 1.67 21.28217 0.71783 3 4 0 4 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99997 (100.000% of 6) Valence Lewis 15.28220 ( 95.514% of 16) ================== ============================= Total Lewis 21.28217 ( 96.737% of 22) ----------------------------------------------------- Valence non-Lewis 0.67525 ( 3.069% of 22) Rydberg non-Lewis 0.04257 ( 0.194% of 22) ================== ============================= Total non-Lewis 0.71783 ( 3.263% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 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) O 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. (1.97016) LP ( 1) N 2 s( 69.14%)p 0.45( 30.80%)d 0.00( 0.06%) 0.0000 0.8312 0.0208 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5547 0.0159 0.0023 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0001 5. (1.97824) LP ( 1) O 3 s( 75.98%)p 0.32( 24.00%)d 0.00( 0.03%) 0.0000 0.8716 -0.0095 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4898 0.0026 -0.0032 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0008 6. (1.67177) LP ( 2) O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0074 0.0010 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.67177) LP ( 3) O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0074 0.0010 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0023 0.0000 0.0000 0.0000 0.0000 8. (1.99789) BD ( 1) N 1- N 2 ( 55.81%) 0.7470* N 1 s( 54.28%)p 0.84( 45.61%)d 0.00( 0.11%) 0.0000 0.7368 0.0018 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6746 -0.0316 0.0043 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.0102 ( 44.19%) 0.6648* N 2 s( 31.19%)p 2.19( 68.36%)d 0.01( 0.45%) 0.0000 0.5541 -0.0696 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8258 0.0406 -0.0033 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0667 0.0069 9. (1.99699) BD ( 2) N 1- N 2 ( 53.08%) 0.7285* N 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0223 0.0049 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0400 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.92%) 0.6850* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0126 0.0024 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0703 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99699) BD ( 3) N 1- N 2 ( 53.08%) 0.7285* N 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 0.9989 -0.0223 0.0049 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0400 -0.0002 0.0000 0.0000 0.0000 0.0000 ( 46.92%) 0.6850* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0126 0.0024 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0703 -0.0006 0.0000 0.0000 0.0000 0.0000 11. (1.99839) BD ( 1) N 1- O 3 ( 50.07%) 0.7076* N 1 s( 45.54%)p 1.19( 54.40%)d 0.00( 0.06%) 0.0000 0.6748 -0.0021 -0.0051 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7356 0.0526 -0.0093 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0081 ( 49.93%) 0.7066* O 3 s( 24.08%)p 3.14( 75.49%)d 0.02( 0.44%) 0.0000 0.4895 0.0343 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.0319 0.0005 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0659 0.0056 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01514) BD*( 1) N 1- N 2 ( 44.19%) 0.6648* N 1 s( 54.28%)p 0.84( 45.61%)d 0.00( 0.11%) 0.0000 0.7368 0.0018 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6746 -0.0316 0.0043 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.0102 ( 55.81%) -0.7470* N 2 s( 31.19%)p 2.19( 68.36%)d 0.01( 0.45%) 0.0000 0.5541 -0.0696 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8258 0.0406 -0.0033 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0667 0.0069 13. (0.31979) BD*( 2) N 1- N 2 ( 46.92%) 0.6850* N 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 0.0223 -0.0049 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0400 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.08%) -0.7285* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9974 -0.0126 -0.0024 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0703 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.31979) BD*( 3) N 1- N 2 ( 46.92%) 0.6850* N 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 -0.9989 0.0223 -0.0049 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0400 0.0002 0.0000 0.0000 0.0000 0.0000 ( 53.08%) -0.7285* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9974 -0.0126 -0.0024 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0703 0.0006 0.0000 0.0000 0.0000 0.0000 15. (0.02054) BD*( 1) N 1- O 3 ( 49.93%) 0.7066* N 1 s( 45.54%)p 1.19( 54.40%)d 0.00( 0.06%) 0.0000 0.6748 -0.0021 -0.0051 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7356 0.0526 -0.0093 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0081 ( 50.07%) -0.7076* O 3 s( 24.08%)p 3.14( 75.49%)d 0.02( 0.44%) 0.0000 0.4895 0.0343 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.0319 0.0005 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0659 0.0056 16. (0.01716) RY ( 1) N 1 s( 0.58%)p99.99( 99.17%)d 0.42( 0.25%) 0.0000 0.0101 0.0740 -0.0152 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0596 -0.9928 -0.0494 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0492 0.0056 17. (0.00605) RY ( 2) N 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0090 -0.0099 0.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.00605) RY ( 3) N 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0090 -0.0099 0.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0493 0.0000 0.0000 0.0000 0.0000 19. (0.00034) RY ( 4) N 1 s( 6.54%)p 0.71( 4.62%)d13.58( 88.84%) 0.0000 0.0353 -0.1146 -0.0994 0.2029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0466 -0.0891 -0.1899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9327 0.1356 20. (0.00000) RY ( 5) N 1 s( 11.05%)p 6.74( 74.40%)d 1.32( 14.56%) 21. (0.00000) RY ( 6) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 24. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 25. (0.00000) RY (10) N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 26. (0.00000) RY (11) N 1 s( 96.43%)p 0.03( 2.87%)d 0.01( 0.69%) 27. (0.00000) RY (12) N 1 s( 36.75%)p 1.44( 52.74%)d 0.29( 10.51%) 28. (0.00000) RY (13) N 1 s( 22.68%)p 1.55( 35.12%)d 1.86( 42.19%) 29. (0.00000) RY (14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (16) N 1 s( 44.70%)p 0.28( 12.58%)d 0.96( 42.72%) 32. (0.00000) RY (17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY (18) N 1 s( 81.44%)p 0.23( 18.49%)d 0.00( 0.07%) 34. (0.00000) RY (19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY (21) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY (22) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 38. (0.00240) RY ( 1) N 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0125 0.9931 0.0108 -0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.1055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00240) RY ( 2) N 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0125 0.9931 0.0108 -0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.1055 0.0000 0.0000 0.0000 0.0000 40. (0.00064) RY ( 3) N 2 s( 58.54%)p 0.67( 38.96%)d 0.04( 2.51%) 0.0000 0.0090 0.5412 -0.5407 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0345 0.0471 0.6198 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0565 -0.1479 41. (0.00005) RY ( 4) N 2 s( 23.22%)p 2.81( 65.33%)d 0.49( 11.45%) 42. (0.00000) RY ( 5) N 2 s( 7.18%)p 6.59( 47.35%)d 6.33( 45.47%) 43. (0.00000) RY ( 6) N 2 s( 42.03%)p 1.18( 49.43%)d 0.20( 8.54%) 44. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY ( 9) N 2 s( 91.30%)p 0.06( 5.03%)d 0.04( 3.67%) 47. (0.00000) RY (10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY (11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY (12) N 2 s( 0.56%)p43.28( 24.41%)d99.99( 75.03%) 50. (0.00000) RY (13) N 2 s( 68.35%)p 0.27( 18.61%)d 0.19( 13.04%) 51. (0.00000) RY (14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (16) N 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 54. (0.00000) RY (17) N 2 s( 0.00%)p 1.00( 1.11%)d88.83( 98.89%) 55. (0.00000) RY (18) N 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 56. (0.00000) RY (19) N 2 s( 0.00%)p 1.00( 1.11%)d88.83( 98.89%) 57. (0.00000) RY (20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY (21) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY (22) N 2 s( 8.49%)p 6.09( 51.73%)d 4.69( 39.78%) 60. (0.00301) RY ( 1) O 3 s( 0.00%)p 1.00( 98.06%)d 0.02( 1.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.9872 0.0746 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0754 0.1170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00301) RY ( 2) O 3 s( 0.00%)p 1.00( 98.06%)d 0.02( 1.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.9872 0.0746 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0754 0.1170 0.0000 0.0000 0.0000 0.0000 62. (0.00122) RY ( 3) O 3 s( 12.84%)p 6.41( 82.30%)d 0.38( 4.86%) 0.0000 -0.0133 -0.2020 0.2955 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.5272 -0.7378 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.0755 63. (0.00021) RY ( 4) O 3 s( 58.79%)p 0.62( 36.51%)d 0.08( 4.70%) 0.0000 -0.0141 0.7540 -0.0912 -0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.5891 0.1218 -0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1578 0.1486 64. (0.00000) RY ( 5) O 3 s( 20.46%)p 3.46( 70.84%)d 0.43( 8.70%) 65. (0.00000) RY ( 6) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY ( 8) O 3 s( 97.07%)p 0.01( 1.30%)d 0.02( 1.63%) 68. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY (10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY (11) O 3 s( 17.88%)p 2.96( 52.92%)d 1.63( 29.20%) 71. (0.00000) RY (12) O 3 s( 58.12%)p 0.24( 13.76%)d 0.48( 28.13%) 72. (0.00000) RY (13) O 3 s( 25.15%)p 1.44( 36.23%)d 1.54( 38.61%) 73. (0.00000) RY (14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00000) RY (15) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY (16) O 3 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 76. (0.00000) RY (17) O 3 s( 0.00%)p 1.00( 1.36%)d72.42( 98.64%) 77. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 78. (0.00000) RY (19) O 3 s( 0.00%)p 1.00( 1.36%)d72.42( 98.64%) 79. (0.00000) RY (20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY (21) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00000) RY (22) O 3 s( 9.65%)p 0.69( 6.65%)d 8.67( 83.70%) 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) N 2 -- -- 180.0 0.0 -- -- -- -- 6. LP ( 2) O 3 -- -- 91.1 180.0 -- -- -- -- 7. LP ( 3) O 3 -- -- 91.1 90.0 -- -- -- -- 9. BD ( 2) N 1- N 2 180.0 0.0 92.1 180.0 87.9 87.4 180.0 87.4 10. BD ( 3) N 1- N 2 180.0 0.0 92.1 90.0 87.9 87.4 90.0 87.4 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) N 2 15. BD*( 1) N 1- O 3 12.01 0.98 0.097 4. LP ( 1) N 2 16. RY ( 1) N 1 10.63 1.66 0.119 4. LP ( 1) N 2 26. RY (11) N 1 0.71 6.08 0.059 4. LP ( 1) N 2 28. RY (13) N 1 0.73 5.26 0.055 5. LP ( 1) O 3 12. BD*( 1) N 1- N 2 13.64 1.51 0.128 5. LP ( 1) O 3 16. RY ( 1) N 1 7.75 1.86 0.107 5. LP ( 1) O 3 20. RY ( 5) N 1 0.50 7.55 0.055 6. LP ( 2) O 3 13. BD*( 2) N 1- N 2 91.56 0.30 0.147 6. LP ( 2) O 3 17. RY ( 2) N 1 5.11 2.70 0.105 6. LP ( 2) O 3 37. RY (22) N 1 0.60 1.03 0.022 6. LP ( 2) O 3 75. RY (16) O 3 1.32 2.21 0.048 7. LP ( 3) O 3 14. BD*( 3) N 1- N 2 91.56 0.30 0.147 7. LP ( 3) O 3 18. RY ( 3) N 1 5.11 2.70 0.105 7. LP ( 3) O 3 23. RY ( 8) N 1 0.60 1.03 0.022 7. LP ( 3) O 3 77. RY (18) O 3 1.32 2.21 0.048 8. BD ( 1) N 1- N 2 15. BD*( 1) N 1- O 3 2.39 1.54 0.054 8. BD ( 1) N 1- N 2 62. RY ( 3) O 3 1.43 1.97 0.047 9. BD ( 2) N 1- N 2 13. BD*( 2) N 1- N 2 4.03 0.46 0.038 9. BD ( 2) N 1- N 2 60. RY ( 1) O 3 2.39 1.26 0.049 10. BD ( 3) N 1- N 2 14. BD*( 3) N 1- N 2 4.03 0.46 0.038 10. BD ( 3) N 1- N 2 61. RY ( 2) O 3 2.39 1.26 0.049 11. BD ( 1) N 1- O 3 12. BD*( 1) N 1- N 2 2.28 1.87 0.058 11. BD ( 1) N 1- O 3 40. RY ( 3) N 2 1.12 4.00 0.060 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2O) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.55072 2. CR ( 1) N 2 1.99999 -14.41906 3. CR ( 1) O 3 1.99999 -19.23189 4. LP ( 1) N 2 1.97016 -0.52751 15(v),16(v),28(v),26(v) 5. LP ( 1) O 3 1.97824 -0.72356 12(v),16(v),20(v) 6. LP ( 2) O 3 1.67177 -0.34908 13(v),17(v),75(g),37(v) 7. LP ( 3) O 3 1.67177 -0.34908 14(v),18(v),77(g),23(v) 8. BD ( 1) N 1- N 2 1.99789 -1.08957 15(g),62(v) 9. BD ( 2) N 1- N 2 1.99699 -0.50828 13(g),60(v) 10. BD ( 3) N 1- N 2 1.99699 -0.50828 14(g),61(v) 11. BD ( 1) N 1- O 3 1.99839 -1.08482 12(g),40(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- N 2 0.01514 0.78381 13. BD*( 2) N 1- N 2 0.31979 -0.05288 14. BD*( 3) N 1- N 2 0.31979 -0.05288 15. BD*( 1) N 1- O 3 0.02054 0.45111 16. RY ( 1) N 1 0.01716 1.13502 17. RY ( 2) N 1 0.00605 2.35057 18. RY ( 3) N 1 0.00605 2.35057 19. RY ( 4) N 1 0.00034 6.60303 20. RY ( 5) N 1 0.00000 6.82519 21. RY ( 6) N 1 0.00000 2.74257 22. RY ( 7) N 1 0.00000 1.29731 23. RY ( 8) N 1 0.00000 0.68467 24. RY ( 9) N 1 0.00000 2.74257 25. RY (10) N 1 0.00000 1.29731 26. RY (11) N 1 0.00000 5.55530 27. RY (12) N 1 0.00000 13.84548 28. RY (13) N 1 0.00000 4.72803 29. RY (14) N 1 0.00000 1.38759 30. RY (15) N 1 0.00000 4.21879 31. RY (16) N 1 0.00000 13.48427 32. RY (17) N 1 0.00000 4.36180 33. RY (18) N 1 0.00000 7.17515 34. RY (19) N 1 0.00000 4.36180 35. RY (20) N 1 0.00000 1.38759 36. RY (21) N 1 0.00000 4.21879 37. RY (22) N 1 0.00000 0.68467 38. RY ( 1) N 2 0.00240 0.65936 39. RY ( 2) N 2 0.00240 0.65936 40. RY ( 3) N 2 0.00064 2.91148 41. RY ( 4) N 2 0.00005 1.46529 42. RY ( 5) N 2 0.00000 2.74883 43. RY ( 6) N 2 0.00000 3.09774 44. RY ( 7) N 2 0.00000 2.41477 45. RY ( 8) N 2 0.00000 1.74831 46. RY ( 9) N 2 0.00000 21.39376 47. RY (10) N 2 0.00000 2.41477 48. RY (11) N 2 0.00000 1.74831 49. RY (12) N 2 0.00000 4.09379 50. RY (13) N 2 0.00000 2.18026 51. RY (14) N 2 0.00000 1.39439 52. RY (15) N 2 0.00000 4.29102 53. RY (16) N 2 0.00000 1.81115 54. RY (17) N 2 0.00000 4.33693 55. RY (18) N 2 0.00000 1.81115 56. RY (19) N 2 0.00000 4.33693 57. RY (20) N 2 0.00000 1.39439 58. RY (21) N 2 0.00000 4.29102 59. RY (22) N 2 0.00000 3.72964 60. RY ( 1) O 3 0.00301 0.75060 61. RY ( 2) O 3 0.00301 0.75060 62. RY ( 3) O 3 0.00122 0.87604 63. RY ( 4) O 3 0.00021 2.54197 64. RY ( 5) O 3 0.00000 4.75786 65. RY ( 6) O 3 0.00000 0.78756 66. RY ( 7) O 3 0.00000 4.77362 67. RY ( 8) O 3 0.00000 37.44208 68. RY ( 9) O 3 0.00000 0.78756 69. RY (10) O 3 0.00000 4.77362 70. RY (11) O 3 0.00000 5.36031 71. RY (12) O 3 0.00000 7.37562 72. RY (13) O 3 0.00000 2.79097 73. RY (14) O 3 0.00000 1.55594 74. RY (15) O 3 0.00000 6.53943 75. RY (16) O 3 0.00000 1.86511 76. RY (17) O 3 0.00000 6.71367 77. RY (18) O 3 0.00000 1.86511 78. RY (19) O 3 0.00000 6.71367 79. RY (20) O 3 0.00000 1.55594 80. RY (21) O 3 0.00000 6.53943 81. RY (22) O 3 0.00000 6.11995 ------------------------------- Total Lewis 21.28217 ( 96.7372%) Valence non-Lewis 0.67525 ( 3.0693%) Rydberg non-Lewis 0.04257 ( 0.1935%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 3 3 END BOND T 1 2 S 1 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 Civ symmetry, 8 symmetry operator(s), 1 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 3/3 0.07714160 3 19 0 8 0 2.379 1.532 2 11/14 0.06630199 9 52 -1 2 0 0.403 0.307 3 11/15 0.06630199 1 21 -8 0 0 0.000 0.000 QPNRT(11/15): D(0)=0.09420398; D(w)=0.06630199; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.30; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. N 0 3 1 2. N 3 1 0 3. O 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 21.54 2 15.66 ( N 1- N 2), N 1- O 3, N 2, ( O 3) 3 15.66 ( N 1- N 2), N 1- O 3, N 2, ( O 3) 4 12.65 ( N 1- N 2), N 2- O 3, N 1, ( O 3) 5 12.65 ( N 1- N 2), N 2- O 3, N 1, ( O 3) 6 6.77 ( N 1- N 2), ( N 1- N 2), N 1- O 3, N 2- O 3, N 1, N 2, ( O 3), ( O 3) 7 6.77 ( N 1- N 2), ( N 1- N 2), N 1- O 3, N 2- O 3, N 1, N 2, ( O 3), ( O 3) 8 3.76 ( N 1- N 2), ( N 1- N 2), N 2- O 3, N 2- O 3, N 1, N 1, ( O 3), ( O 3) 9 1.82 ( N 1- N 2), ( N 1- O 3), N 2- O 3, N 1 10 1.37 ( N 1- N 2), ( N 1- O 3), N 2- O 3, N 2- O 3, N 1, N 1, ( N 2), ( O 3) 11 1.37 ( N 1- N 2), ( N 1- O 3), N 2- O 3, N 2- O 3, N 1, N 1, ( N 2), ( O 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. N t 0.5364 2.0425 1.4028 c --- 1.8640 1.2147 i --- 0.1785 0.1881 2. N t 2.0425 1.4211 0.5364 c 1.8640 --- 0.2669 i 0.1785 --- 0.2695 3. O t 1.4028 0.5364 2.0607 c 1.2147 0.2669 --- i 0.1881 0.2695 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. N 3.4453 3.0787 0.3666 7.9635 2. N 2.5789 2.1309 0.4480 8.0000 3. O 1.9393 1.4816 0.4576 8.0000 $NRTSTR STR ! Wgt=21.54%; rhoNL=0.71783; D(0)=0.09420 LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt=15.66%; rhoNL=1.28145; D(0)=0.12583 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=15.66%; rhoNL=1.28145; D(0)=0.12583 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=12.65%; rhoNL=1.18114; D(0)=0.12081 LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt=12.65%; rhoNL=1.18114; D(0)=0.12081 LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt=6.77%; rhoNL=1.74476; D(0)=0.14681 LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt=6.77%; rhoNL=1.74476; D(0)=0.14681 LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt=3.76%; rhoNL=1.64445; D(0)=0.14253 LONE 1 2 2 1 3 1 END BOND S 1 2 S 1 3 D 2 3 END END STR ! Wgt=1.82%; rhoNL=2.55169; D(0)=0.17752 LONE 1 1 2 1 3 3 END BOND D 1 2 S 2 3 END END STR ! Wgt=1.37%; rhoNL=2.20140; D(0)=0.16489 LONE 1 2 3 2 END BOND D 1 2 D 2 3 END END STR ! Wgt=1.37%; rhoNL=2.20140; D(0)=0.16489 LONE 1 2 3 2 END BOND D 1 2 D 2 3 END END $END NBO analysis completed in 0.56 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50852797 words (387.98 MB) Maximum scratch memory used by G16NBO was 18470 words (0.14 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385417/Gau-12045.EUF" Read unf file /scratch/webmo-1704971/385417/Gau-12045.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title ON2 nitrous oxide NAtoms= 3 NBasis= 81 NBsUse= 81 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= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -184.724303615 dipole= 0.000000000000 0.000000000000 -0.039837466044 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\N2O1\ESSELMAN\05-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\ON2 nitrous oxide\\0,1\N\N,1,1.121813\O,1,1.187685,2,180.\\Version=ES64L-G16RevC. 01\State=1-SG\HF=-184.7243036\RMSD=1.032e-09\Dipole=0.,0.,0.0398375\Qu adrupole=0.9570862,0.9570862,-1.9141725,0.,0.,0.\PG=C*V [C*(N1N1O1)]\\ @ The archive entry for this job was punched. MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 45.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 08:17:42 2026.