Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385484/Gau-104250.inp" -scrdir="/scratch/webmo-1704971/385484/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 104251. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ HN3 hydrazoic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 0.09882 -1.23509 0. N 0.35195 -2.33286 0. H -0.98133 0.27802 0. 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 0.098822 -1.235088 0.000000 3 7 0 0.351951 -2.332863 0.000000 4 1 0 -0.981332 0.278018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.239035 0.000000 3 N 2.359262 1.126581 0.000000 4 H 1.019954 1.859092 2.931611 0.000000 Stoichiometry HN3 Framework group CS[SG(HN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098820 -1.122620 0.000000 2 7 0 -0.000000 0.112468 0.000000 3 7 0 -0.253127 1.210244 0.000000 4 1 0 1.080151 -1.400640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.4467662 12.1396331 11.9051853 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 0.6293480000D+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 **** There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.8219961640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.13D-05 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 6.39D-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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -164.841279023 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.50482 -14.39925 -14.37149 -1.16484 -0.99605 Alpha occ. eigenvalues -- -0.63557 -0.52705 -0.52601 -0.46906 -0.34034 Alpha occ. eigenvalues -- -0.28904 Alpha virt. eigenvalues -- -0.04724 -0.00920 0.00920 0.06979 0.08811 Alpha virt. eigenvalues -- 0.09603 0.10243 0.12241 0.14087 0.16480 Alpha virt. eigenvalues -- 0.19640 0.20326 0.21114 0.24286 0.30576 Alpha virt. eigenvalues -- 0.32816 0.52777 0.57596 0.67367 0.69289 Alpha virt. eigenvalues -- 0.70883 0.73633 0.73895 0.76035 0.77952 Alpha virt. eigenvalues -- 0.80320 0.83119 0.84610 0.85288 0.94897 Alpha virt. eigenvalues -- 0.95667 0.99909 1.06356 1.13486 1.19243 Alpha virt. eigenvalues -- 1.28801 1.30913 1.43508 1.50187 1.56923 Alpha virt. eigenvalues -- 1.77933 1.84851 1.92586 1.96371 1.97851 Alpha virt. eigenvalues -- 2.15643 2.47827 2.61991 2.63301 3.61361 Alpha virt. eigenvalues -- 3.70697 3.88780 3.96211 4.03942 4.20313 Alpha virt. eigenvalues -- 4.35873 4.43855 4.51215 4.55530 4.56091 Alpha virt. eigenvalues -- 4.58447 4.60863 4.70531 4.75730 4.80411 Alpha virt. eigenvalues -- 4.93053 4.94252 4.95649 5.07573 5.19510 Alpha virt. eigenvalues -- 5.20337 5.66845 6.18030 35.20949 35.53930 Alpha virt. eigenvalues -- 36.09892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.50482 -14.39925 -14.37149 -1.16484 -0.99605 1 1 N 1S 0.00096 0.00004 0.55736 -0.04161 -0.08439 2 2S 0.00097 -0.00011 0.46572 -0.06504 -0.13230 3 2PX -0.00011 -0.00005 0.00085 0.00272 0.01807 4 2PY 0.00067 -0.00021 0.00156 0.04654 0.07030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00072 0.00149 0.01692 0.17624 0.36563 7 3PX 0.00051 0.00005 0.00079 0.00411 0.02655 8 3PY -0.00303 0.00232 0.00169 0.06967 0.10152 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00589 0.01302 -0.01373 0.08833 0.22504 11 4PX 0.00069 0.00069 0.00080 0.00039 0.00775 12 4PY -0.00424 0.00527 -0.00563 0.02684 0.04677 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00012 0.01461 -0.01670 0.06310 0.14203 15 5PX 0.00007 0.00002 -0.00042 0.00042 0.00417 16 5PY -0.00001 0.00182 -0.00243 0.01292 0.02395 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00004 -0.00002 -0.00049 -0.00447 -0.00722 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 -0.00013 -0.00041 -0.00591 -0.00757 22 6D-2 0.00002 -0.00005 -0.00016 -0.00105 -0.00124 23 7D 0 0.00098 -0.00042 -0.00006 -0.00656 -0.00764 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 0.00234 -0.00037 0.00102 -0.01061 -0.00993 27 7D-2 -0.00011 0.00047 -0.00053 0.00085 0.00281 28 2 N 1S 0.55726 -0.00345 -0.00101 -0.10484 -0.01132 29 2S 0.46564 -0.00263 -0.00076 -0.16465 -0.01807 30 2PX -0.00009 -0.00016 0.00005 -0.01502 0.03275 31 2PY -0.00030 0.00066 -0.00043 0.04161 -0.18249 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01607 0.00091 0.00141 0.46237 0.04990 34 3PX -0.00066 0.00067 -0.00009 -0.01826 0.04444 35 3PY 0.00185 -0.00280 0.00074 0.04526 -0.25040 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01445 -0.00854 -0.00860 0.16222 0.06534 38 4PX -0.00083 -0.00191 0.00197 0.00131 0.00652 39 4PY 0.00210 0.01091 -0.01329 0.00123 -0.02326 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.01531 0.01763 0.00256 -0.09286 -0.08718 42 5PX -0.00167 -0.00347 0.00183 0.00325 -0.01017 43 5PY 0.00548 0.01885 -0.01387 0.01250 0.08470 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00048 0.00000 -0.00013 -0.00985 -0.00016 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 -0.00073 -0.00001 -0.00023 -0.01544 -0.00107 49 6D-2 -0.00028 0.00003 -0.00002 -0.00609 0.00197 50 7D 0 -0.00217 0.00298 0.00236 -0.00617 -0.00647 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 -0.00365 0.00475 0.00401 -0.00760 -0.01028 54 7D-2 -0.00131 0.00199 0.00053 -0.00252 -0.00243 55 3 N 1S 0.00329 0.55728 -0.00002 -0.06844 0.06074 56 2S 0.00312 0.46578 -0.00016 -0.10669 0.09566 57 2PX 0.00019 0.00039 -0.00012 0.01972 -0.01681 58 2PY -0.00074 -0.00176 0.00012 -0.08789 0.06807 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00187 0.01810 0.00201 0.29157 -0.27204 61 3PX -0.00112 0.00094 0.00086 0.02590 -0.02287 62 3PY 0.00441 -0.00357 -0.00186 -0.11719 0.09047 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01266 -0.01344 0.01498 0.14366 -0.17685 65 4PX -0.00155 -0.00118 0.00200 0.00809 -0.01148 66 4PY 0.00650 0.00440 -0.00522 -0.03980 0.03789 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01474 -0.03077 0.01523 0.02140 -0.04996 69 5PX -0.00037 -0.00139 0.00083 -0.00150 -0.00275 70 5PY 0.00261 0.00495 -0.00162 -0.00363 -0.00290 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00019 -0.00051 -0.00003 -0.00733 0.00604 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 0.00028 -0.00077 -0.00008 -0.01118 0.00916 76 6D-2 0.00014 -0.00040 -0.00001 -0.00533 0.00466 77 7D 0 0.00151 0.00004 -0.00014 -0.00769 0.00294 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 0.00233 0.00005 0.00017 -0.01151 0.00299 81 7D-2 0.00127 0.00000 -0.00069 -0.00497 0.00297 82 4 H 1S -0.00027 -0.00009 -0.00016 0.02045 0.05636 83 2S -0.00093 -0.00068 -0.00204 0.01909 0.05617 84 3S 0.00071 0.00073 0.00082 -0.00741 -0.00989 85 4PX 0.00050 -0.00006 0.00167 -0.00550 -0.01390 86 4PY 0.00001 -0.00001 -0.00032 0.00255 0.00689 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.63557 -0.52705 -0.52601 -0.46906 -0.34034 1 1 N 1S -0.04581 0.00000 0.03849 0.00321 0.04545 2 2S -0.07285 0.00000 0.06184 0.00521 0.07326 3 2PX 0.13137 0.00000 0.06588 -0.01082 0.18582 4 2PY -0.13269 0.00000 0.06860 0.06375 0.09597 5 2PZ 0.00000 0.10427 0.00000 0.00000 0.00000 6 3S 0.20424 0.00000 -0.18066 -0.01211 -0.20834 7 3PX 0.18740 0.00000 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0.00000 0.00000 84 3S -0.00001 0.00001 0.00000 0.00000 0.00004 85 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00191 82 4 H 1S -0.00000 0.07981 83 2S -0.00001 0.07590 0.15023 84 3S -0.00008 0.01009 0.03486 0.02137 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00225 86 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 86 4PY 0.00077 87 4PZ 0.00000 0.00114 Gross orbital populations: 1 1 1 N 1S 1.09482 2 2S 0.89603 3 2PX 0.26816 4 2PY 0.21271 5 2PZ 0.29544 6 3S 0.90022 7 3PX 0.58148 8 3PY 0.47920 9 3PZ 0.62554 10 4S 0.81914 11 4PX 0.35544 12 4PY 0.19930 13 4PZ 0.50788 14 5S 0.32295 15 5PX 0.01679 16 5PY -0.00482 17 5PZ 0.04896 18 6D 0 0.00146 19 6D+1 0.00008 20 6D-1 0.00160 21 6D+2 0.00519 22 6D-2 0.00124 23 7D 0 0.00397 24 7D+1 0.00101 25 7D-1 0.01713 26 7D+2 0.01484 27 7D-2 0.01836 28 2 N 1S 1.09468 29 2S 0.89611 30 2PX 0.25499 31 2PY 0.29519 32 2PZ 0.25061 33 3S 0.91460 34 3PX 0.56548 35 3PY 0.60625 36 3PZ 0.56675 37 4S 0.32112 38 4PX 0.32813 39 4PY -0.05138 40 4PZ 0.33165 41 5S 0.02583 42 5PX 0.04528 43 5PY -0.19299 44 5PZ 0.01053 45 6D 0 0.00135 46 6D+1 0.00023 47 6D-1 0.00698 48 6D+2 0.00405 49 6D-2 0.00507 50 7D 0 0.00189 51 7D+1 0.00258 52 7D-1 0.09600 53 7D+2 0.01630 54 7D-2 0.06198 55 3 N 1S 1.09517 56 2S 0.89556 57 2PX 0.20706 58 2PY 0.27908 59 2PZ 0.25728 60 3S 0.97115 61 3PX 0.45137 62 3PY 0.56215 63 3PZ 0.54583 64 4S 0.98300 65 4PX 0.29467 66 4PY 0.18246 67 4PZ 0.37495 68 5S -0.10207 69 5PX 0.00706 70 5PY 0.00593 71 5PZ 0.01767 72 6D 0 0.00188 73 6D+1 0.00017 74 6D-1 0.00319 75 6D+2 0.00529 76 6D-2 0.00388 77 7D 0 0.00245 78 7D+1 0.00125 79 7D-1 0.02305 80 7D+2 0.01096 81 7D-2 0.02041 82 4 H 1S 0.26663 83 2S 0.41894 84 3S 0.02480 85 4PX 0.02329 86 4PY 0.00850 87 4PZ 0.01363 Condensed to atoms (all electrons): 1 2 3 4 1 N 9.474832 0.049405 -1.798694 -0.041420 2 N 0.049405 6.551132 -0.290802 0.149522 3 N -1.798694 -0.290802 9.039925 0.150405 4 H -0.041420 0.149522 0.150405 0.497281 Mulliken charges: 1 1 N -0.684122 2 N 0.540744 3 N -0.100834 4 H 0.244212 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.439910 2 N 0.540744 3 N -0.100834 Electronic spatial extent (au): = 120.1148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7489 Y= -0.6644 Z= 0.0000 Tot= 1.8708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8101 YY= -19.7918 ZZ= -17.4019 XY= -2.0034 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5245 YY= -2.4572 ZZ= -0.0673 XY= -2.0034 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0782 YYY= -3.4821 ZZZ= 0.0000 XYY= 5.0458 XXY= -2.4323 XXZ= 0.0000 XZZ= 0.3541 YZZ= 0.6559 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.1508 YYYY= -123.8813 ZZZZ= -16.5693 XXXY= 6.0066 XXXZ= 0.0000 YYYX= 4.2913 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.0135 XXZZ= -6.2485 YYZZ= -24.4178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.1929 N-N= 6.182199616400D+01 E-N=-5.089568600634D+02 KE= 1.642979248328D+02 Symmetry A' KE= 1.573118517757D+02 Symmetry A" KE= 6.986073057062D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.504825 22.045784 2 O -14.399246 22.050205 3 O -14.371488 22.052212 4 O -1.164837 2.490945 5 O -0.996046 2.341019 6 O -0.635571 1.811510 7 O -0.527049 1.690394 8 O -0.526014 1.856268 9 O -0.469058 2.157431 10 O -0.340338 1.850551 11 O -0.289039 1.802642 12 V -0.047244 2.020882 13 V -0.009202 2.034883 14 V 0.009196 0.671297 15 V 0.069794 0.413628 16 V 0.088105 0.482428 17 V 0.096027 0.663091 18 V 0.102429 0.331994 19 V 0.122415 0.434902 20 V 0.140865 0.394383 21 V 0.164796 0.573975 22 V 0.196405 0.762938 23 V 0.203256 0.658916 24 V 0.211138 0.475826 25 V 0.242865 2.469466 26 V 0.305761 0.578512 27 V 0.328157 0.764755 28 V 0.527770 1.475891 29 V 0.575963 1.721408 30 V 0.673675 1.765089 31 V 0.692890 1.701985 32 V 0.708826 1.885120 33 V 0.736332 1.540424 34 V 0.738946 1.628297 35 V 0.760349 1.799784 36 V 0.779518 2.541059 37 V 0.803200 1.803040 38 V 0.831189 2.937987 39 V 0.846102 2.080171 40 V 0.852878 1.858380 41 V 0.948967 1.612767 42 V 0.956673 2.180628 43 V 0.999091 1.991089 44 V 1.063558 3.340594 45 V 1.134858 3.161230 46 V 1.192433 2.072942 47 V 1.288013 1.983043 48 V 1.309133 2.365414 49 V 1.435083 2.264012 50 V 1.501872 2.332178 51 V 1.569228 2.405299 52 V 1.779334 3.099144 53 V 1.848514 2.513768 54 V 1.925863 3.345470 55 V 1.963711 3.174134 56 V 1.978511 3.580954 57 V 2.156425 3.404300 58 V 2.478271 4.416957 59 V 2.619910 4.980133 60 V 2.633007 4.251840 61 V 3.613605 8.882702 62 V 3.706972 8.840984 63 V 3.887796 8.936486 64 V 3.962112 8.853880 65 V 4.039422 8.860954 66 V 4.203128 9.191603 67 V 4.358725 7.734311 68 V 4.438552 9.529263 69 V 4.512152 8.597447 70 V 4.555302 7.080808 71 V 4.560908 7.191824 72 V 4.584472 7.078702 73 V 4.608632 7.444357 74 V 4.705305 7.192215 75 V 4.757299 7.329422 76 V 4.804112 7.288024 77 V 4.930529 7.653911 78 V 4.942520 7.481681 79 V 4.956487 8.210815 80 V 5.075728 7.740272 81 V 5.195101 7.981468 82 V 5.203374 7.880191 83 V 5.668447 9.715649 84 V 6.180301 9.448423 85 V 35.209491 89.031905 86 V 35.539297 89.037483 87 V 36.098919 89.083710 Total kinetic energy from orbitals= 1.642979248328D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: HN3 hydrazoic acid Storage needed: 23175 in NPA, 30580 in NBO (********** available) GSVD: LWork= 2577 too small for GESVD, short by 6975 words or 6975 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99946 -14.21531 2 N 1 S Val( 2S) 1.48706 -0.58209 3 N 1 S Ryd( 4S) 0.00194 1.24290 4 N 1 S Ryd( 3S) 0.00032 0.66009 5 N 1 S Ryd( 5S) 0.00000 35.21681 6 N 1 px Val( 2p) 1.40562 -0.22334 7 N 1 px Ryd( 3p) 0.00298 0.61575 8 N 1 px Ryd( 4p) 0.00007 1.85670 9 N 1 px Ryd( 5p) 0.00001 2.65013 10 N 1 py Val( 2p) 1.08792 -0.18297 11 N 1 py Ryd( 3p) 0.00460 0.46839 12 N 1 py Ryd( 4p) 0.00013 2.34185 13 N 1 py Ryd( 5p) 0.00004 2.67895 14 N 1 pz Val( 2p) 1.52294 -0.24515 15 N 1 pz Ryd( 3p) 0.00463 0.53027 16 N 1 pz Ryd( 4p) 0.00004 1.63996 17 N 1 pz Ryd( 5p) 0.00001 2.58560 18 N 1 dxy Ryd( 3d) 0.00446 1.31792 19 N 1 dxy Ryd( 4d) 0.00015 4.80915 20 N 1 dxz Ryd( 3d) 0.00183 1.04491 21 N 1 dxz Ryd( 4d) 0.00004 4.59605 22 N 1 dyz Ryd( 3d) 0.00480 1.30670 23 N 1 dyz Ryd( 4d) 0.00009 4.75693 24 N 1 dx2y2 Ryd( 3d) 0.00516 1.87896 25 N 1 dx2y2 Ryd( 4d) 0.00014 5.04547 26 N 1 dz2 Ryd( 3d) 0.00342 1.38476 27 N 1 dz2 Ryd( 4d) 0.00001 4.79948 28 N 2 S Cor( 1S) 1.99950 -14.34077 29 N 2 S Val( 2S) 1.07025 -0.47606 30 N 2 S Ryd( 3S) 0.00139 0.59222 31 N 2 S Ryd( 4S) 0.00008 3.32693 32 N 2 S Ryd( 5S) 0.00002 31.81447 33 N 2 px Val( 2p) 1.23260 -0.31222 34 N 2 px Ryd( 3p) 0.00191 0.57993 35 N 2 px Ryd( 4p) 0.00005 0.99545 36 N 2 px Ryd( 5p) 0.00005 3.23001 37 N 2 py Val( 2p) 1.20165 -0.29001 38 N 2 py Ryd( 3p) 0.01584 0.92716 39 N 2 py Ryd( 4p) 0.00024 1.29846 40 N 2 py Ryd( 5p) 0.00004 3.83645 41 N 2 pz Val( 2p) 1.23776 -0.30819 42 N 2 pz Ryd( 3p) 0.00035 0.58306 43 N 2 pz Ryd( 4p) 0.00006 0.95808 44 N 2 pz Ryd( 5p) 0.00001 3.20235 45 N 2 dxy Ryd( 3d) 0.00154 3.16280 46 N 2 dxy Ryd( 4d) 0.00002 4.03911 47 N 2 dxz Ryd( 4d) 0.00007 3.09033 48 N 2 dxz Ryd( 3d) 0.00000 2.75593 49 N 2 dyz Ryd( 3d) 0.00267 3.03479 50 N 2 dyz Ryd( 4d) 0.00002 3.96119 51 N 2 dx2y2 Ryd( 3d) 0.00060 3.68987 52 N 2 dx2y2 Ryd( 4d) 0.00011 3.87682 53 N 2 dz2 Ryd( 4d) 0.00016 3.32627 54 N 2 dz2 Ryd( 3d) 0.00003 3.14327 55 N 3 S Cor( 1S) 1.99962 -14.17848 56 N 3 S Val( 2S) 1.61452 -0.61466 57 N 3 S Ryd( 4S) 0.00581 1.09298 58 N 3 S Ryd( 3S) 0.00012 1.02050 59 N 3 S Ryd( 5S) 0.00000 34.81569 60 N 3 px Val( 2p) 0.98373 -0.20454 61 N 3 px Ryd( 3p) 0.00220 0.61628 62 N 3 px Ryd( 4p) 0.00003 0.87948 63 N 3 px Ryd( 5p) 0.00003 3.32339 64 N 3 py Val( 2p) 1.22033 -0.15745 65 N 3 py Ryd( 3p) 0.00217 0.59117 66 N 3 py Ryd( 4p) 0.00013 1.41343 67 N 3 py Ryd( 5p) 0.00012 3.52631 68 N 3 pz Val( 2p) 1.21311 -0.21685 69 N 3 pz Ryd( 3p) 0.00451 0.61657 70 N 3 pz Ryd( 4p) 0.00003 0.85289 71 N 3 pz Ryd( 5p) 0.00001 3.31599 72 N 3 dxy Ryd( 3d) 0.00579 1.66934 73 N 3 dxy Ryd( 4d) 0.00008 4.62168 74 N 3 dxz Ryd( 3d) 0.00039 1.26470 75 N 3 dxz Ryd( 4d) 0.00001 4.42216 76 N 3 dyz Ryd( 3d) 0.00601 1.53016 77 N 3 dyz Ryd( 4d) 0.00008 4.56305 78 N 3 dx2y2 Ryd( 3d) 0.00473 2.06575 79 N 3 dx2y2 Ryd( 4d) 0.00007 4.72898 80 N 3 dz2 Ryd( 3d) 0.00150 1.55709 81 N 3 dz2 Ryd( 4d) 0.00002 4.53388 82 H 4 S Val( 1S) 0.62792 0.02210 83 H 4 S Ryd( 2S) 0.00059 0.60918 84 H 4 S Ryd( 3S) 0.00032 2.20551 85 H 4 px Ryd( 2p) 0.00042 2.64791 86 H 4 py Ryd( 2p) 0.00014 2.01295 87 H 4 pz Ryd( 2p) 0.00056 1.78630 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Population inversion found on atom N 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.53790 1.99946 5.50354 0.03490 7.53790 N 2 0.23298 1.99950 4.74226 0.02526 6.76702 N 3 -0.06513 1.99962 5.03168 0.03383 7.06513 H 4 0.37005 0.00000 0.62792 0.00203 0.62995 ======================================================================= * Total * 0.00000 5.99858 15.90540 0.09602 22.00000 Natural Population -------------------------------------------------------- Core 5.99858 ( 99.9763% of 6) Valence 15.90540 ( 99.4088% of 16) Natural Minimal Basis 21.90398 ( 99.5636% of 22) Natural Rydberg Basis 0.09602 ( 0.4364% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.07)2p( 3.67)3p( 0.02) N 3 [core]2S( 1.61)2p( 3.42)3p( 0.01)4S( 0.01)3d( 0.02) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.04781 0.95219 3 5 0 3 2 3 0.61 2(2) 1.90 20.32049 1.67951 3 5 0 3 2 2 1.36 3(3) 1.90 21.04781 0.95219 3 5 0 3 2 3 0.61 4(1) 1.80 21.22482 0.77518 3 5 0 3 1 2 0.61 5(2) 1.80 20.93245 1.06755 3 5 0 3 1 2 0.51 6(3) 1.80 20.91260 1.08740 3 5 0 3 1 2 0.61 7(4) 1.80 20.93245 1.06755 3 5 0 3 1 2 0.51 8(5) 1.80 20.91260 1.08740 3 5 0 3 1 2 0.61 9(6) 1.80 20.93245 1.06755 3 5 0 3 1 2 0.51 10(7) 1.80 20.91260 1.08740 3 5 0 3 1 2 0.61 11(8) 1.80 20.93245 1.06755 3 5 0 3 1 2 0.51 12(9) 1.80 20.91260 1.08740 3 5 0 3 1 2 0.61 13(1) 1.70 21.22482 0.77518 3 5 0 3 1 2 0.61 14(2) 1.70 20.93245 1.06755 3 5 0 3 1 2 0.51 15(3) 1.70 20.91260 1.08740 3 5 0 3 1 2 0.61 16(4) 1.70 20.93245 1.06755 3 5 0 3 1 2 0.51 17(5) 1.70 20.91260 1.08740 3 5 0 3 1 2 0.61 18(6) 1.70 20.93245 1.06755 3 5 0 3 1 2 0.51 19(7) 1.70 20.91260 1.08740 3 5 0 3 1 2 0.61 20(8) 1.70 20.93245 1.06755 3 5 0 3 1 2 0.51 21(9) 1.70 20.91260 1.08740 3 5 0 3 1 2 0.61 22(1) 1.60 21.22482 0.77518 3 5 0 3 1 2 0.61 23(2) 1.60 20.93245 1.06755 3 5 0 3 1 2 0.51 24(3) 1.60 20.91260 1.08740 3 5 0 3 1 2 0.61 25(4) 1.60 20.93245 1.06755 3 5 0 3 1 2 0.51 26(5) 1.60 20.91260 1.08740 3 5 0 3 1 2 0.61 27(6) 1.60 20.93245 1.06755 3 5 0 3 1 2 0.51 28(7) 1.60 20.91260 1.08740 3 5 0 3 1 2 0.61 29(8) 1.60 20.93245 1.06755 3 5 0 3 1 2 0.51 30(9) 1.60 20.91260 1.08740 3 5 0 3 1 2 0.61 31(1) 1.50 21.22482 0.77518 3 5 0 3 0 2 0.61 32(2) 1.50 19.87054 2.12946 3 4 0 4 1 3 0.82 33(3) 1.50 21.22482 0.77518 3 5 0 3 0 2 0.61 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99856 ( 99.976% of 6) Valence Lewis 15.22626 ( 95.164% of 16) ================== ============================ Total Lewis 21.22482 ( 96.476% of 22) ----------------------------------------------------- Valence non-Lewis 0.73650 ( 3.348% of 22) Rydberg non-Lewis 0.03868 ( 0.176% of 22) ================== ============================ Total non-Lewis 0.77518 ( 3.524% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99623) BD ( 1) N 1 - N 2 ( 42.84%) 0.6545* N 1 s( 26.65%)p 2.74( 72.90%)d 0.02( 0.45%) 0.0000 0.5149 -0.0358 0.0079 -0.0002 -0.0395 0.0167 -0.0054 0.0011 0.8511 -0.0532 -0.0038 0.0047 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0111 -0.0422 -0.0025 ( 57.16%) 0.7561* N 2 s( 49.69%)p 1.01( 50.29%)d 0.00( 0.02%) -0.0000 0.7048 0.0126 0.0008 -0.0000 0.1143 0.0056 -0.0011 0.0010 -0.6993 0.0252 0.0103 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0055 -0.0071 -0.0020 2. (1.91918) BD ( 1) N 1 - H 4 ( 67.83%) 0.8236* N 1 s( 19.08%)p 4.22( 80.54%)d 0.02( 0.38%) -0.0010 0.4366 -0.0045 -0.0117 -0.0004 0.8691 -0.0163 -0.0047 -0.0017 -0.2204 0.0358 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0215 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0463 0.0047 -0.0333 0.0010 ( 32.17%) 0.5672* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 0.0018 -0.0246 0.0034 0.0000 3. (1.99759) BD ( 1) N 2 - N 3 ( 56.26%) 0.7501* N 2 s( 49.16%)p 1.03( 50.80%)d 0.00( 0.04%) -0.0000 0.7011 -0.0109 -0.0015 -0.0003 0.0327 0.0156 0.0010 -0.0004 0.7107 -0.0388 -0.0060 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0078 -0.0088 -0.0039 ( 43.74%) 0.6614* N 3 s( 31.60%)p 2.15( 67.91%)d 0.02( 0.50%) 0.0000 0.5582 -0.0665 0.0043 -0.0000 0.3612 -0.0146 -0.0002 0.0010 -0.7396 0.0367 0.0043 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0382 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0467 -0.0070 -0.0352 -0.0043 4. (1.99649) BD ( 2) N 2 - N 3 ( 50.61%) 0.7114* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 0.9995 0.0151 0.0075 0.0003 0.0000 0.0000 -0.0067 -0.0004 0.0275 0.0003 0.0000 0.0000 0.0000 0.0000 ( 49.39%) 0.7028* N 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 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 0.9974 -0.0130 0.0046 -0.0037 0.0000 0.0000 0.0168 -0.0001 -0.0692 -0.0010 0.0000 0.0000 0.0000 0.0000 5. (1.98750) BD ( 3) N 2 - N 3 ( 56.94%) 0.7546* N 2 s( 1.13%)p87.47( 98.81%)d 0.05( 0.06%) 0.0001 -0.1044 0.0193 -0.0039 0.0010 0.9921 0.0191 0.0046 0.0021 0.0578 0.0088 0.0027 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0229 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0017 0.0035 0.0000 ( 43.06%) 0.6562* N 3 s( 1.42%)p69.10( 98.03%)d 0.39( 0.55%) -0.0000 -0.1165 0.0243 0.0057 0.0003 0.9219 -0.0214 0.0029 -0.0050 0.3599 -0.0191 -0.0011 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0615 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0413 0.0031 0.0060 0.0016 6. (1.99945) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 7. (1.99950) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 8. (1.99962) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 9. (1.82708) LP ( 1) N 1 s( 54.25%)p 0.84( 45.52%)d 0.00( 0.23%) 0.0005 0.7364 0.0133 0.0027 0.0003 -0.4866 -0.0136 -0.0011 -0.0014 -0.4669 -0.0153 -0.0022 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0458 0.0034 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 0.0133 -0.0009 10. (1.53087) LP ( 2) N 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 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 0.9974 0.0287 0.0038 -0.0023 0.0000 0.0000 0.0344 -0.0050 0.0560 -0.0007 0.0000 0.0000 0.0000 0.0000 11. (1.97132) LP ( 1) N 3 s( 67.32%)p 0.48( 32.59%)d 0.00( 0.08%) -0.0007 0.8202 0.0216 -0.0009 0.0001 -0.1153 -0.0029 0.0008 -0.0009 0.5589 0.0153 -0.0032 0.0031 0.0000 0.0000 0.0000 0.0000 0.0107 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0230 -0.0002 0.0132 -0.0001 12. (0.00351) RY*( 1) N 1 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9804 -0.0651 0.0243 0.0000 0.0000 0.0786 -0.0059 0.0475 -0.1560 0.0000 0.0000 0.0000 0.0000 13. (0.00259) RY*( 2) N 1 s( 17.46%)p 4.40( 76.76%)d 0.33( 5.78%) 0.0000 -0.0042 0.3867 0.1575 -0.0163 0.0106 -0.8609 0.0648 -0.0302 0.0242 -0.1348 -0.0149 -0.0473 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 0.2049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0957 -0.0398 0.0687 0.0074 14. (0.00051) RY*( 3) N 1 s( 36.68%)p 1.65( 60.68%)d 0.07( 2.63%) -0.0000 0.0208 0.5434 -0.2666 -0.0008 -0.0292 0.0863 -0.0077 0.0362 0.0456 0.6741 -0.3648 -0.0871 0.0000 0.0000 0.0000 0.0000 0.0594 -0.0388 0.0000 0.0000 0.0000 0.0000 -0.0366 0.0931 -0.0753 0.0750 15. (0.00015) RY*( 4) N 1 s( 3.26%)p12.66( 41.22%)d17.06( 55.53%) 0.0000 -0.0144 0.1394 -0.0859 -0.0745 0.0412 0.1796 0.0155 -0.0038 -0.0635 -0.4358 -0.2932 -0.3131 -0.0000 -0.0000 -0.0000 -0.0000 -0.0427 -0.0573 -0.0000 -0.0000 -0.0000 -0.0000 -0.7003 0.1136 -0.2148 -0.0277 16. (0.00005) RY*( 5) N 1 s( 12.48%)p 2.51( 31.35%)d 4.50( 56.16%) 17. (0.00002) RY*( 6) N 1 s( 2.30%)p14.10( 32.49%)d28.30( 65.20%) 18. (0.00000) RY*( 7) N 1 s( 87.77%)p 0.11( 9.58%)d 0.03( 2.66%) 19. (0.00000) RY*( 8) N 1 s( 97.36%)p 0.01( 1.12%)d 0.02( 1.52%) 20. (0.00000) RY*( 9) N 1 s( 2.62%)p33.71( 88.38%)d 3.43( 9.00%) 21. (0.00000) RY*(10) N 1 s( 29.96%)p 1.23( 36.92%)d 1.11( 33.12%) 22. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*(13) N 1 s( 7.84%)p 4.12( 32.32%)d 7.63( 59.84%) 25. (0.00000) RY*(14) N 1 s( 0.62%)p 7.12( 4.38%)d99.99( 95.00%) 26. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 27. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 29. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 2.41%)d40.44( 97.59%) 30. (0.00000) RY*(19) N 1 s( 0.21%)p99.99( 83.68%)d77.35( 16.11%) 31. (0.00000) RY*(20) N 1 s( 0.22%)p 9.05( 2.00%)d99.99( 97.77%) 32. (0.00000) RY*(21) N 1 s( 0.76%)p99.99( 97.68%)d 2.05( 1.56%) 33. (0.00000) RY*(22) N 1 s( 0.49%)p 5.06( 2.47%)d99.99( 97.04%) 34. (0.01453) RY*( 1) N 2 s( 3.41%)p28.29( 96.47%)d 0.03( 0.12%) -0.0000 0.0115 0.1835 0.0055 -0.0165 -0.0114 -0.0798 0.0176 0.0150 0.0466 0.9761 -0.0518 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0312 0.0042 0.0000 0.0000 0.0000 0.0000 0.0101 0.0006 -0.0037 0.0083 35. (0.00335) RY*( 2) N 2 s( 0.00%)p 1.00( 1.23%)d80.07( 98.77%) 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 -0.0273 -0.0665 0.0553 0.0642 0.0000 0.0000 -0.1398 -0.0204 0.9811 -0.0714 0.0000 0.0000 0.0000 0.0000 36. (0.00191) RY*( 3) N 2 s( 5.85%)p 3.72( 21.79%)d12.37( 72.36%) -0.0000 -0.0044 0.1982 -0.1332 0.0382 -0.0342 0.4370 -0.0670 0.1391 0.0004 0.0274 -0.0115 0.0323 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0376 0.0000 0.0000 0.0000 0.0000 -0.2495 0.0149 0.0374 -0.0447 37. (0.00112) RY*( 4) N 2 s( 6.54%)p 9.71( 63.46%)d 4.59( 30.00%) -0.0000 -0.0038 0.1659 0.1781 0.0782 -0.0081 0.7807 0.0195 0.0926 -0.0022 0.0148 -0.0218 -0.1242 0.0000 0.0000 0.0000 0.0000 -0.3204 -0.0359 0.0000 0.0000 0.0000 0.0000 0.4205 -0.0717 0.1117 0.0409 38. (0.00010) RY*( 5) N 2 s( 80.62%)p 0.17( 13.34%)d 0.07( 6.04%) 0.0000 0.0065 0.8336 0.3122 -0.1173 -0.0081 -0.3102 0.0402 -0.0374 0.0081 -0.1843 0.0045 0.0080 0.0000 0.0000 0.0000 0.0000 0.0808 -0.0105 0.0000 0.0000 0.0000 0.0000 0.1729 -0.0693 0.1258 -0.0568 39. (0.00000) RY*( 6) N 2 s( 0.06%)p99.99( 98.98%)d15.14( 0.96%) 40. (0.00000) RY*( 7) N 2 s( 98.57%)p 0.01( 1.41%)d 0.00( 0.01%) 41. (0.00001) RY*( 8) N 2 s( 0.01%)p99.99( 99.98%)d 0.34( 0.00%) 42. (0.00001) RY*( 9) N 2 s( 0.10%)p99.99( 99.15%)d 7.27( 0.75%) 43. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 44. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 45. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 46. (0.00000) RY*(13) N 2 s( 93.78%)p 0.01( 0.50%)d 0.06( 5.71%) 47. (0.00000) RY*(14) N 2 s( 0.04%)p 4.20( 0.17%)d99.99( 99.79%) 48. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 49. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(17) N 2 s( 0.17%)p99.99( 99.37%)d 2.80( 0.47%) 51. (0.00000) RY*(18) N 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*(19) N 2 s( 7.95%)p 0.60( 4.74%)d10.99( 87.31%) 53. (0.00000) RY*(20) N 2 s( 0.64%)p 0.17( 0.11%)d99.99( 99.26%) 54. (0.00000) RY*(21) N 2 s( 2.05%)p 0.23( 0.48%)d47.66( 97.47%) 55. (0.00000) RY*(22) N 2 s( 0.23%)p 0.62( 0.14%)d99.99( 99.63%) 56. (0.00531) RY*( 1) N 3 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 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 0.0102 0.9899 -0.0016 0.0153 0.0000 0.0000 0.0304 -0.0373 -0.0339 0.1274 0.0000 0.0000 0.0000 0.0000 57. (0.00279) RY*( 2) N 3 s( 4.59%)p19.36( 88.90%)d 1.42( 6.50%) 0.0000 0.0030 0.1693 0.1314 0.0029 -0.0119 -0.9210 0.0381 -0.0415 -0.0130 -0.1923 0.0202 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.1583 -0.1667 -0.0000 -0.0000 -0.0000 -0.0000 -0.0765 0.0792 0.0065 -0.0032 58. (0.00077) RY*( 3) N 3 s( 74.60%)p 0.31( 23.32%)d 0.03( 2.09%) 0.0000 0.0237 0.8445 0.1767 -0.0323 0.0026 0.1916 -0.0991 -0.0990 -0.0614 -0.0748 0.3046 0.2732 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0664 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0930 -0.0202 0.0669 59. (0.00025) RY*( 4) N 3 s( 7.00%)p10.95( 76.67%)d 2.33( 16.33%) -0.0000 -0.0360 0.0648 0.2536 0.0144 -0.0055 -0.1264 0.0719 -0.0613 0.0450 0.8398 -0.1597 0.0948 0.0000 0.0000 0.0000 0.0000 -0.1391 0.0150 0.0000 0.0000 0.0000 0.0000 -0.3191 0.0066 -0.2045 0.0063 60. (0.00006) RY*( 5) N 3 s( 20.64%)p 1.91( 39.43%)d 1.94( 39.93%) 61. (0.00000) RY*( 6) N 3 s( 1.31%)p75.51( 98.67%)d 0.02( 0.02%) 62. (0.00000) RY*( 7) N 3 s( 99.36%)p 0.00( 0.40%)d 0.00( 0.24%) 63. (0.00000) RY*( 8) N 3 s( 9.58%)p 9.40( 90.05%)d 0.04( 0.37%) 64. (0.00000) RY*( 9) N 3 s( 34.34%)p 1.90( 65.08%)d 0.02( 0.58%) 65. (0.00000) RY*(10) N 3 s( 35.82%)p 1.76( 63.17%)d 0.03( 1.00%) 66. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*(13) N 3 s( 6.30%)p 3.08( 19.40%)d11.79( 74.30%) 69. (0.00000) RY*(14) N 3 s( 0.08%)p38.51( 3.07%)d99.99( 96.85%) 70. (0.00000) RY*(15) N 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 71. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 72. (0.00000) RY*(17) N 3 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 73. (0.00000) RY*(18) N 3 s( 0.00%)p 1.00( 1.62%)d60.84( 98.38%) 74. (0.00000) RY*(19) N 3 s( 3.12%)p 7.19( 22.42%)d23.89( 74.46%) 75. (0.00000) RY*(20) N 3 s( 0.56%)p 4.45( 2.50%)d99.99( 96.93%) 76. (0.00000) RY*(21) N 3 s( 2.15%)p 3.56( 7.64%)d42.02( 90.22%) 77. (0.00000) RY*(22) N 3 s( 0.21%)p 3.54( 0.76%)d99.99( 99.03%) 78. (0.00060) RY*( 1) H 4 s( 98.21%)p 0.02( 1.79%) 0.0037 0.9901 0.0426 0.1202 0.0588 0.0000 79. (0.00056) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 80. (0.00040) RY*( 3) H 4 s( 76.40%)p 0.31( 23.60%) 0.0000 -0.0815 0.8703 0.1341 0.4669 0.0000 81. (0.00006) RY*( 4) H 4 s( 24.25%)p 3.12( 75.75%) 82. (0.00001) RY*( 5) H 4 s( 1.20%)p82.49( 98.80%) 83. (0.02037) BD*( 1) N 1 - N 2 ( 57.16%) 0.7561* N 1 s( 26.65%)p 2.74( 72.90%)d 0.02( 0.45%) 0.0000 0.5149 -0.0358 0.0079 -0.0002 -0.0395 0.0167 -0.0054 0.0011 0.8511 -0.0532 -0.0038 0.0047 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0111 -0.0422 -0.0025 ( 42.84%) -0.6545* N 2 s( 49.69%)p 1.01( 50.29%)d 0.00( 0.02%) -0.0000 0.7048 0.0126 0.0008 -0.0000 0.1143 0.0056 -0.0011 0.0010 -0.6993 0.0252 0.0103 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0055 -0.0071 -0.0020 84. (0.01606) BD*( 1) N 1 - H 4 ( 32.17%) 0.5672* N 1 s( 19.08%)p 4.22( 80.54%)d 0.02( 0.38%) 0.0010 -0.4366 0.0045 0.0117 0.0004 -0.8691 0.0163 0.0047 0.0017 0.2204 -0.0358 0.0004 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0215 0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0463 -0.0047 0.0333 -0.0010 ( 67.83%) -0.8236* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 -0.0018 0.0246 -0.0034 -0.0000 85. (0.02674) BD*( 1) N 2 - N 3 ( 43.74%) 0.6614* N 2 s( 49.16%)p 1.03( 50.80%)d 0.00( 0.04%) 0.0000 -0.7011 0.0109 0.0015 0.0003 -0.0327 -0.0156 -0.0010 0.0004 -0.7107 0.0388 0.0060 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0037 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0133 0.0078 0.0088 0.0039 ( 56.26%) -0.7501* N 3 s( 31.60%)p 2.15( 67.91%)d 0.02( 0.50%) -0.0000 -0.5582 0.0665 -0.0043 0.0000 -0.3612 0.0146 0.0002 -0.0010 0.7396 -0.0367 -0.0043 0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0382 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0467 0.0070 0.0352 0.0043 86. (0.45992) BD*( 2) N 2 - N 3 ( 49.39%) 0.7028* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -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 -0.9995 -0.0151 -0.0075 -0.0003 -0.0000 -0.0000 0.0067 0.0004 -0.0275 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.61%) -0.7114* N 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -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 -0.9974 0.0130 -0.0046 0.0037 -0.0000 -0.0000 -0.0168 0.0001 0.0692 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 87. (0.21341) BD*( 3) N 2 - N 3 ( 43.06%) 0.6562* N 2 s( 1.13%)p87.47( 98.81%)d 0.05( 0.06%) -0.0001 0.1044 -0.0193 0.0039 -0.0010 -0.9921 -0.0191 -0.0046 -0.0021 -0.0578 -0.0088 -0.0027 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0229 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0074 -0.0017 -0.0035 -0.0000 ( 56.94%) -0.7546* N 3 s( 1.42%)p69.10( 98.03%)d 0.39( 0.55%) 0.0000 0.1165 -0.0243 -0.0057 -0.0003 -0.9219 0.0214 -0.0029 0.0050 -0.3599 0.0191 0.0011 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0615 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0413 -0.0031 -0.0060 -0.0016 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 94.6 90.0 91.9 2.6 90.0 280.3 5.7 2. BD ( 1) N 1 - H 4 90.0 344.2 90.0 347.7 3.5 -- -- -- 3. BD ( 1) N 2 - N 3 90.0 103.0 90.0 85.8 17.2 90.0 296.2 13.3 4. BD ( 2) N 2 - N 3 90.0 103.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 3) N 2 - N 3 90.0 103.0 90.0 183.8 80.8 90.0 200.8 82.2 9. LP ( 1) N 1 -- -- 90.0 224.0 -- -- -- -- 10. LP ( 2) N 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1) N 3 -- -- 90.0 101.6 -- -- -- -- 86. BD*( 2) N 2 - N 3 90.0 103.0 0.0 0.0 90.0 0.0 0.0 90.0 87. BD*( 3) N 2 - N 3 90.0 103.0 90.0 183.8 80.8 90.0 200.8 82.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 58. RY*( 3) N 3 1.33 2.98 0.056 1. BD ( 1) N 1 - N 2 / 85. BD*( 1) N 2 - N 3 5.58 1.84 0.091 2. BD ( 1) N 1 - H 4 / 34. RY*( 1) N 2 1.09 1.66 0.039 2. BD ( 1) N 1 - H 4 / 36. RY*( 3) N 2 1.20 2.94 0.054 2. BD ( 1) N 1 - H 4 / 84. BD*( 1) N 1 - H 4 0.55 1.00 0.021 2. BD ( 1) N 1 - H 4 / 85. BD*( 1) N 2 - N 3 3.52 1.38 0.063 2. BD ( 1) N 1 - H 4 / 87. BD*( 3) N 2 - N 3 15.58 0.63 0.092 3. BD ( 1) N 2 - N 3 / 34. RY*( 1) N 2 0.60 2.24 0.033 3. BD ( 1) N 2 - N 3 / 83. BD*( 1) N 1 - N 2 5.01 1.71 0.083 4. BD ( 2) N 2 - N 3 / 12. RY*( 1) N 1 2.59 1.17 0.049 4. BD ( 2) N 2 - N 3 / 86. BD*( 2) N 2 - N 3 4.07 0.44 0.043 5. BD ( 3) N 2 - N 3 / 13. RY*( 2) N 1 2.11 1.43 0.049 5. BD ( 3) N 2 - N 3 / 83. BD*( 1) N 1 - N 2 1.41 1.01 0.034 5. BD ( 3) N 2 - N 3 / 84. BD*( 1) N 1 - H 4 4.82 0.88 0.058 5. BD ( 3) N 2 - N 3 / 87. BD*( 3) N 2 - N 3 0.74 0.51 0.018 6. CR ( 1) N 1 / 34. RY*( 1) N 2 2.32 15.24 0.168 6. CR ( 1) N 1 / 38. RY*( 5) N 2 0.57 15.18 0.083 6. CR ( 1) N 1 / 80. RY*( 3) H 4 0.51 16.37 0.082 6. CR ( 1) N 1 / 84. BD*( 1) N 1 - H 4 0.61 14.58 0.085 6. CR ( 1) N 1 / 85. BD*( 1) N 2 - N 3 4.35 14.97 0.229 7. CR ( 1) N 2 / 14. RY*( 3) N 1 1.18 15.58 0.121 7. CR ( 1) N 2 / 15. RY*( 4) N 1 0.50 16.76 0.082 7. CR ( 1) N 2 / 58. RY*( 3) N 3 0.62 16.23 0.089 7. CR ( 1) N 2 / 59. RY*( 4) N 3 1.94 15.09 0.153 8. CR ( 1) N 3 / 34. RY*( 1) N 2 4.88 15.21 0.244 8. CR ( 1) N 3 / 83. BD*( 1) N 1 - N 2 5.72 14.68 0.260 9. LP ( 1) N 1 / 34. RY*( 1) N 2 3.44 1.52 0.067 9. LP ( 1) N 1 / 36. RY*( 3) N 2 0.68 2.80 0.041 9. LP ( 1) N 1 / 41. RY*( 8) N 2 0.63 1.72 0.031 9. LP ( 1) N 1 / 83. BD*( 1) N 1 - N 2 0.74 0.99 0.025 9. LP ( 1) N 1 / 84. BD*( 1) N 1 - H 4 2.37 0.86 0.042 9. LP ( 1) N 1 / 85. BD*( 1) N 2 - N 3 12.67 1.24 0.116 9. LP ( 1) N 1 / 87. BD*( 3) N 2 - N 3 12.45 0.49 0.071 10. LP ( 2) N 1 / 28. RY*( 17) N 1 1.17 1.54 0.043 10. LP ( 2) N 1 / 35. RY*( 2) N 2 1.91 3.09 0.078 10. LP ( 2) N 1 / 43. RY*( 10) N 2 0.86 0.84 0.028 10. LP ( 2) N 1 / 72. RY*( 17) N 3 0.85 1.77 0.040 10. LP ( 2) N 1 / 79. RY*( 2) H 4 0.84 2.04 0.042 10. LP ( 2) N 1 / 86. BD*( 2) N 2 - N 3 131.41 0.21 0.148 11. LP ( 1) N 3 / 34. RY*( 1) N 2 14.37 1.65 0.138 11. LP ( 1) N 3 / 41. RY*( 8) N 2 1.78 1.85 0.051 11. LP ( 1) N 3 / 42. RY*( 9) N 2 0.64 4.41 0.048 11. LP ( 1) N 3 / 83. BD*( 1) N 1 - N 2 16.84 1.12 0.123 86. BD*( 2) N 2 - N 3 / 12. RY*( 1) N 1 0.79 0.73 0.045 86. BD*( 2) N 2 - N 3 / 28. RY*( 17) N 1 0.80 1.33 0.061 86. BD*( 2) N 2 - N 3 / 35. RY*( 2) N 2 1.85 2.88 0.136 86. BD*( 2) N 2 - N 3 / 43. RY*( 10) N 2 1.03 0.64 0.048 86. BD*( 2) N 2 - N 3 / 56. RY*( 1) N 3 4.88 0.71 0.109 86. BD*( 2) N 2 - N 3 / 72. RY*( 17) N 3 1.25 1.56 0.082 87. BD*( 3) N 2 - N 3 / 38. RY*( 5) N 2 0.50 0.96 0.060 87. BD*( 3) N 2 - N 3 / 57. RY*( 2) N 3 2.09 0.74 0.107 87. BD*( 3) N 2 - N 3 / 59. RY*( 4) N 3 0.58 0.75 0.057 87. BD*( 3) N 2 - N 3 / 84. BD*( 1) N 1 - H 4 1.97 0.37 0.071 87. BD*( 3) N 2 - N 3 / 85. BD*( 1) N 2 - N 3 4.78 0.75 0.154 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HN3) 1. BD ( 1) N 1 - N 2 1.99623 -1.08950 85(g),58(v) 2. BD ( 1) N 1 - H 4 1.91918 -0.63442 87(v),85(v),36(v),34(v) 84(g) 3. BD ( 1) N 2 - N 3 1.99759 -1.21034 83(g),34(g) 4. BD ( 2) N 2 - N 3 1.99649 -0.47981 86(g),12(v) 5. BD ( 3) N 2 - N 3 1.98750 -0.51098 84(v),13(v),83(g),87(g) 6. CR ( 1) N 1 1.99945 -14.21541 85(v),34(v),84(g),38(v) 80(v) 7. CR ( 1) N 2 1.99950 -14.34088 59(v),14(v),58(v),15(v) 8. CR ( 1) N 3 1.99962 -14.18022 83(v),34(v) 9. LP ( 1) N 1 1.82708 -0.49232 85(v),87(v),34(v),84(g) 83(g),36(v),41(v) 10. LP ( 2) N 1 1.53087 -0.24872 86(v),35(v),28(g),43(v) 72(r),79(v) 11. LP ( 1) N 3 1.97132 -0.62219 83(v),34(v),41(v),42(v) 12. RY*( 1) N 1 0.00351 0.69140 13. RY*( 2) N 1 0.00259 0.92011 14. RY*( 3) N 1 0.00051 1.23596 15. RY*( 4) N 1 0.00015 2.42147 16. RY*( 5) N 1 0.00005 2.22349 17. RY*( 6) N 1 0.00002 1.46115 18. RY*( 7) N 1 0.00000 0.79619 19. RY*( 8) N 1 0.00000 34.22784 20. RY*( 9) N 1 0.00000 2.24845 21. RY*( 10) N 1 0.00000 1.11683 22. RY*( 11) N 1 0.00000 1.58506 23. RY*( 12) N 1 0.00000 2.58927 24. RY*( 13) N 1 0.00000 1.38630 25. RY*( 14) N 1 0.00000 4.62180 26. RY*( 15) N 1 0.00000 1.04681 27. RY*( 16) N 1 0.00000 4.59673 28. RY*( 17) N 1 0.00000 1.29250 29. RY*( 18) N 1 0.00000 4.66222 30. RY*( 19) N 1 0.00000 1.74202 31. RY*( 20) N 1 0.00000 5.07291 32. RY*( 21) N 1 0.00000 2.66020 33. RY*( 22) N 1 0.00000 4.80688 34. RY*( 1) N 2 0.01453 1.02847 35. RY*( 2) N 2 0.00335 2.84152 36. RY*( 3) N 2 0.00191 2.30499 37. RY*( 4) N 2 0.00112 2.10421 38. RY*( 5) N 2 0.00010 0.96282 39. RY*( 6) N 2 0.00000 3.33544 40. RY*( 7) N 2 0.00000 31.59891 41. RY*( 8) N 2 0.00001 1.22438 42. RY*( 9) N 2 0.00001 3.78575 43. RY*( 10) N 2 0.00000 0.59623 44. RY*( 11) N 2 0.00000 0.96231 45. RY*( 12) N 2 0.00000 3.19652 46. RY*( 13) N 2 0.00000 2.88973 47. RY*( 14) N 2 0.00000 4.08976 48. RY*( 15) N 2 0.00000 3.09159 49. RY*( 16) N 2 0.00000 2.74841 50. RY*( 17) N 2 0.00000 0.97890 51. RY*( 18) N 2 0.00000 4.14736 52. RY*( 19) N 2 0.00000 3.28628 53. RY*( 20) N 2 0.00000 3.93392 54. RY*( 21) N 2 0.00000 3.17082 55. RY*( 22) N 2 0.00000 3.13853 56. RY*( 1) N 3 0.00531 0.67101 57. RY*( 2) N 3 0.00279 0.74078 58. RY*( 3) N 3 0.00077 1.89073 59. RY*( 4) N 3 0.00025 0.74989 60. RY*( 5) N 3 0.00006 2.48249 61. RY*( 6) N 3 0.00000 3.31128 62. RY*( 7) N 3 0.00000 34.82862 63. RY*( 8) N 3 0.00000 0.49344 64. RY*( 9) N 3 0.00000 2.23683 65. RY*( 10) N 3 0.00000 0.99329 66. RY*( 11) N 3 0.00000 0.85138 67. RY*( 12) N 3 0.00000 3.32453 68. RY*( 13) N 3 0.00000 1.73938 69. RY*( 14) N 3 0.00000 4.57797 70. RY*( 15) N 3 0.00000 1.26172 71. RY*( 16) N 3 0.00000 4.41948 72. RY*( 17) N 3 0.00000 1.51946 73. RY*( 18) N 3 0.00000 4.51633 74. RY*( 19) N 3 0.00000 1.66814 75. RY*( 20) N 3 0.00000 4.78983 76. RY*( 21) N 3 0.00000 1.33663 77. RY*( 22) N 3 0.00000 4.57766 78. RY*( 1) H 4 0.00060 0.65377 79. RY*( 2) H 4 0.00056 1.78630 80. RY*( 3) H 4 0.00040 2.15342 81. RY*( 4) H 4 0.00006 2.02106 82. RY*( 5) H 4 0.00001 2.64270 83. BD*( 1) N 1 - N 2 0.02037 0.49674 84. BD*( 1) N 1 - H 4 0.01606 0.36959 85. BD*( 1) N 2 - N 3 0.02674 0.74960 86. BD*( 2) N 2 - N 3 0.45992 -0.04184 56(g),35(g),72(g),43(g) 28(v),12(v) 87. BD*( 3) N 2 - N 3 0.21341 0.00019 85(g),57(g),84(v),59(g) 38(g) ------------------------------- Total Lewis 21.22482 ( 96.4765%) Valence non-Lewis 0.73650 ( 3.3477%) Rydberg non-Lewis 0.03868 ( 0.1758%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\H1N3\ESSELMAN\07-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\HN3 hydrazoi c acid\\0,1\N,0,0.,0.,0.\N,0,0.098822,-1.235088,0.\N,0,0.351951,-2.332 863,0.\H,0,-0.981332,0.278018,0.\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-164.841279\RMSD=4.861e-09\Dipole=-0.688068,0.2613861,0.\Quadrupole =1.8769215,-1.8268918,-0.0500298,-1.4894875,0.,0.\PG=CS [SG(H1N3)]\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 1 minutes 16.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 20:16:56 2026.