Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395644/Gau-81199.inp" -scrdir="/scratch/webmo-1704971/395644/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81200. 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 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ H2N2 diazine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.21101 B2 1.04494 B3 1.04494 A1 123.84823 A2 123.84823 D1 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 1.211011 3 1 0 0.867839 0.000000 -0.582026 4 1 0 -0.867839 0.000000 -0.582026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211011 0.000000 3 H 1.044940 1.992016 0.000000 4 H 1.044940 1.992016 1.735678 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.457064 2 7 0 0.000000 0.000000 0.753947 3 1 0 -0.000000 0.867839 -1.039090 4 1 0 -0.000000 -0.867839 -1.039090 --------------------------------------------------------------------- Rotational constants (GHZ): 332.9076187 39.1167079 35.0037596 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5254352506 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.02D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -110.647323693 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43145 -14.32617 -1.05012 -0.72611 -0.57295 Alpha occ. eigenvalues -- -0.42225 -0.40235 -0.20981 Alpha virt. eigenvalues -- -0.05620 -0.00509 0.05383 0.08105 0.08664 Alpha virt. eigenvalues -- 0.12054 0.14753 0.15681 0.17008 0.21192 Alpha virt. eigenvalues -- 0.24691 0.38171 0.49367 0.54152 0.64250 Alpha virt. eigenvalues -- 0.68771 0.70156 0.74826 0.77675 0.82099 Alpha virt. eigenvalues -- 0.82493 0.85596 0.97134 0.99122 1.12144 Alpha virt. eigenvalues -- 1.16860 1.31958 1.39967 1.44041 1.63524 Alpha virt. eigenvalues -- 1.65625 1.79912 1.84815 1.87515 1.90703 Alpha virt. eigenvalues -- 2.18541 2.40022 2.47232 2.73841 2.89389 Alpha virt. eigenvalues -- 3.66078 3.90474 3.98850 4.12653 4.52189 Alpha virt. eigenvalues -- 4.61869 4.63248 4.65439 4.73633 4.81888 Alpha virt. eigenvalues -- 4.86856 4.90600 4.92293 5.03103 5.18863 Alpha virt. eigenvalues -- 5.95334 35.35659 35.63535 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.43145 -14.32617 -1.05012 -0.72611 -0.57295 1 1 N 1S 0.55737 -0.00172 -0.10176 0.05291 0.00000 2 2S 0.46574 -0.00135 -0.15999 0.08413 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.22940 5 2PZ -0.00009 0.00067 0.06307 0.18400 0.00000 6 3S 0.01531 -0.00005 0.44949 -0.23996 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32916 9 3PZ 0.00080 -0.00208 0.08866 0.25820 0.00000 10 4S 0.00001 0.00431 0.20830 -0.22669 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.17189 13 4PZ -0.00082 -0.00003 0.01954 0.11955 0.00000 14 5S 0.00466 -0.01958 0.03408 0.07847 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.03593 17 5PZ 0.00299 -0.00395 -0.00793 0.03924 0.00000 18 6D 0 0.00046 -0.00004 0.01153 0.00901 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00593 21 6D+2 -0.00018 0.00008 -0.00268 0.00572 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00041 -0.00226 0.00927 0.00302 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00911 26 7D+2 -0.00119 -0.00110 0.00423 0.00165 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00165 0.55734 -0.07155 -0.07104 0.00000 29 2S 0.00150 0.46602 -0.11186 -0.11282 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.07727 32 2PZ -0.00055 -0.00169 -0.08689 -0.04376 0.00000 33 3S 0.00025 0.01521 0.30702 0.32530 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.11198 36 3PZ 0.00178 -0.00157 -0.12289 -0.06513 0.00000 37 4S -0.00284 -0.00899 0.15749 0.22997 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.06431 40 4PZ 0.00197 0.00215 -0.03913 -0.02339 0.00000 41 5S -0.00570 0.01923 -0.02068 -0.09790 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.01070 44 5PZ 0.00102 -0.00577 0.01161 0.03083 0.00000 45 6D 0 -0.00008 0.00063 0.01374 0.00714 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00941 48 6D+2 -0.00003 -0.00002 0.00069 0.00084 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00195 -0.00017 0.01629 0.00487 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.01876 53 7D+2 0.00023 0.00017 0.00155 0.00236 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00011 -0.00019 0.04927 -0.10597 0.13512 56 2S -0.00315 -0.00181 0.05468 -0.12241 0.19449 57 3S 0.00187 0.00149 -0.01601 -0.00242 0.01813 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00146 0.00023 -0.01280 0.02177 -0.01771 60 4PZ -0.00091 -0.00081 0.01030 -0.00582 0.01809 61 4 H 1S 0.00011 -0.00019 0.04927 -0.10597 -0.13512 62 2S -0.00315 -0.00181 0.05468 -0.12241 -0.19449 63 3S 0.00187 0.00149 -0.01601 -0.00242 -0.01813 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY -0.00146 -0.00023 0.01280 -0.02177 -0.01771 66 4PZ -0.00091 -0.00081 0.01030 -0.00582 -0.01809 6 7 8 9 10 (B1)--O (A1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.42225 -0.40235 -0.20981 -0.05620 -0.00509 1 1 N 1S 0.00000 0.02783 0.00000 0.00000 0.04553 2 2S 0.00000 0.04564 0.00000 0.00000 0.07431 3 2PX 0.24050 0.00000 0.00000 -0.17025 0.00000 4 2PY 0.00000 0.00000 -0.02877 0.00000 0.00000 5 2PZ 0.00000 -0.13299 0.00000 0.00000 0.08448 6 3S 0.00000 -0.14828 0.00000 0.00000 -0.22181 7 3PX 0.36273 0.00000 0.00000 -0.25694 0.00000 8 3PY 0.00000 0.00000 -0.04310 0.00000 0.00000 9 3PZ 0.00000 -0.19917 0.00000 0.00000 0.13073 10 4S 0.00000 -0.16856 0.00000 0.00000 -0.64950 11 4PX 0.29764 0.00000 0.00000 -0.34182 0.00000 12 4PY 0.00000 0.00000 0.01778 0.00000 0.00000 13 4PZ 0.00000 -0.15644 0.00000 0.00000 0.41364 14 5S 0.00000 -0.05314 0.00000 0.00000 -2.35829 15 5PX 0.04290 0.00000 0.00000 -0.36220 0.00000 16 5PY 0.00000 0.00000 0.03946 0.00000 0.00000 17 5PZ 0.00000 -0.02519 0.00000 0.00000 -1.76906 18 6D 0 0.00000 -0.00636 0.00000 0.00000 0.00067 19 6D+1 0.00797 0.00000 0.00000 0.01198 0.00000 20 6D-1 0.00000 0.00000 0.02054 0.00000 0.00000 21 6D+2 0.00000 -0.00158 0.00000 0.00000 -0.00269 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00073 0.00000 0.00000 0.02964 24 7D+1 0.01502 0.00000 0.00000 0.05279 0.00000 25 7D-1 0.00000 0.00000 0.06319 0.00000 0.00000 26 7D+2 0.00000 -0.00425 0.00000 0.00000 0.02037 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 -0.07361 0.00000 0.00000 -0.00018 29 2S 0.00000 -0.11803 0.00000 0.00000 -0.00076 30 2PX 0.14839 0.00000 0.00000 0.24546 0.00000 31 2PY 0.00000 0.00000 0.27606 0.00000 0.00000 32 2PZ 0.00000 0.20806 0.00000 0.00000 -0.04935 33 3S 0.00000 0.33564 0.00000 0.00000 0.01435 34 3PX 0.22509 0.00000 0.00000 0.36200 0.00000 35 3PY 0.00000 0.00000 0.39842 0.00000 0.00000 36 3PZ 0.00000 0.28681 0.00000 0.00000 -0.05354 37 4S 0.00000 0.51612 0.00000 0.00000 -0.30112 38 4PX 0.14778 0.00000 0.00000 0.44538 0.00000 39 4PY 0.00000 0.00000 0.38674 0.00000 0.00000 40 4PZ 0.00000 0.14279 0.00000 0.00000 0.00366 41 5S 0.00000 0.14042 0.00000 0.00000 3.48620 42 5PX 0.00311 0.00000 0.00000 0.36906 0.00000 43 5PY 0.00000 0.00000 0.11490 0.00000 0.00000 44 5PZ 0.00000 0.00381 0.00000 0.00000 -0.89227 45 6D 0 0.00000 -0.01534 0.00000 0.00000 -0.00023 46 6D+1 -0.01383 0.00000 0.00000 0.00211 0.00000 47 6D-1 0.00000 0.00000 -0.00766 0.00000 0.00000 48 6D+2 0.00000 0.00082 0.00000 0.00000 0.00026 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.01636 0.00000 0.00000 -0.01114 51 7D+1 -0.03311 0.00000 0.00000 -0.00243 0.00000 52 7D-1 0.00000 0.00000 -0.01411 0.00000 0.00000 53 7D+2 0.00000 0.00463 0.00000 0.00000 -0.00587 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.03346 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-0.00001 -0.00012 60 4PZ 0.00020 -0.00040 0.00000 0.00015 0.00031 61 4 H 1S -0.00014 0.00006 -0.00000 -0.00306 -0.00134 62 2S -0.00207 0.00140 -0.00000 -0.01594 -0.00451 63 3S -0.00207 0.00658 -0.00000 -0.03396 -0.00299 64 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 65 4PY -0.00005 -0.00010 0.00000 -0.00001 -0.00012 66 4PZ 0.00020 -0.00040 0.00000 0.00015 0.00031 41 42 43 44 45 41 5S 0.06026 42 5PX 0.00000 0.00002 43 5PY 0.00000 0.00000 0.02663 44 5PZ 0.00000 0.00000 0.00000 0.00227 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00095 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 0.00000 0.00000 0.00000 0.00000 0.00047 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 H 1S 0.00325 0.00000 -0.00210 0.00097 -0.00000 56 2S 0.01034 0.00000 -0.00896 0.00253 -0.00002 57 3S 0.00436 0.00000 -0.01649 0.00020 -0.00001 58 4PX 0.00000 0.00001 0.00000 0.00000 -0.00000 59 4PY 0.00018 0.00000 0.00005 0.00006 -0.00000 60 4PZ -0.00005 0.00000 -0.00004 0.00000 0.00000 61 4 H 1S 0.00325 -0.00000 -0.00210 0.00097 -0.00000 62 2S 0.01034 -0.00000 -0.00896 0.00253 -0.00002 63 3S 0.00436 -0.00000 -0.01649 0.00020 -0.00001 64 4PX 0.00000 0.00001 0.00000 0.00000 -0.00000 65 4PY 0.00018 0.00000 0.00005 0.00006 -0.00000 66 4PZ -0.00005 0.00000 -0.00004 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00038 47 6D-1 0.00000 0.00029 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00112 51 7D+1 0.00042 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00026 -0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00001 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 56 2S 0.00000 0.00001 0.00000 0.00000 -0.00011 57 3S 0.00000 -0.00003 -0.00000 0.00000 -0.00010 58 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00004 61 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 62 2S 0.00000 0.00001 0.00000 0.00000 -0.00011 63 3S -0.00000 -0.00003 -0.00000 0.00000 -0.00010 64 4PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 52 53 54 55 51 7D+1 0.00219 52 7D-1 0.00000 0.00110 53 7D+2 0.00000 -0.00000 0.00006 54 7D-2 0.00000 -0.00000 -0.00000 0.00000 55 3 H 1S 0.00000 0.00010 0.00000 0.00000 0.08144 56 2S 0.00000 0.00029 -0.00000 0.00000 0.08249 57 3S 0.00000 -0.00046 -0.00000 0.00000 0.01869 58 4PX 0.00006 0.00000 -0.00000 -0.00000 0.00000 59 4PY 0.00000 0.00002 -0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00008 0.00000 -0.00000 0.00000 61 4 H 1S 0.00000 0.00010 0.00000 0.00000 -0.00003 62 2S 0.00000 0.00029 -0.00000 0.00000 -0.00211 63 3S -0.00000 -0.00046 -0.00000 0.00000 -0.00659 64 4PX 0.00006 0.00000 -0.00000 -0.00000 0.00000 65 4PY -0.00000 0.00002 -0.00000 -0.00000 0.00002 66 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.17370 57 3S 0.07460 0.13161 58 4PX 0.00000 0.00000 0.00066 59 4PY 0.00000 0.00000 0.00000 0.00194 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00098 61 4 H 1S -0.00211 -0.00659 0.00000 0.00002 0.00000 62 2S -0.01616 -0.03148 0.00000 -0.00005 0.00000 63 3S -0.03148 -0.07377 0.00000 -0.00022 0.00000 64 4PX 0.00000 0.00000 0.00001 -0.00000 0.00000 65 4PY -0.00005 -0.00022 -0.00000 0.00008 -0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 62 63 64 65 61 4 H 1S 0.08144 62 2S 0.08249 0.17370 63 3S 0.01869 0.07460 0.13161 64 4PX 0.00000 0.00000 0.00000 0.00066 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00194 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 4PZ 0.00098 Gross orbital populations: 1 1 1 N 1S 1.09462 2 2S 0.89649 3 2PX 0.26926 4 2PY 0.25769 5 2PZ 0.27228 6 3S 0.88868 7 3PX 0.59732 8 3PY 0.57675 9 3PZ 0.59041 10 4S 0.48138 11 4PX 0.47633 12 4PY 0.29525 13 4PZ 0.18215 14 5S -0.02781 15 5PX 0.04103 16 5PY 0.03965 17 5PZ 0.01861 18 6D 0 0.00335 19 6D+1 0.00083 20 6D-1 0.00732 21 6D+2 0.00058 22 6D-2 0.00000 23 7D 0 0.00432 24 7D+1 0.00596 25 7D-1 0.07796 26 7D+2 0.00032 27 7D-2 0.00000 28 2 N 1S 1.09522 29 2S 0.89597 30 2PX 0.10753 31 2PY 0.36877 32 2PZ 0.25621 33 3S 0.96056 34 3PX 0.26214 35 3PY 0.74228 36 3PZ 0.54582 37 4S 0.91609 38 4PX 0.19361 39 4PY 0.57753 40 4PZ 0.18867 41 5S 0.10025 42 5PX 0.00271 43 5PY 0.06054 44 5PZ 0.01631 45 6D 0 0.00585 46 6D+1 0.00250 47 6D-1 0.00158 48 6D+2 0.00001 49 6D-2 0.00000 50 7D 0 0.01248 51 7D+1 0.02349 52 7D-1 0.01113 53 7D+2 0.00006 54 7D-2 0.00000 55 3 H 1S 0.27119 56 2S 0.45176 57 3S 0.03797 58 4PX 0.00865 59 4PY 0.01991 60 4PZ 0.01151 61 4 H 1S 0.27119 62 2S 0.45176 63 3S 0.03797 64 4PX 0.00865 65 4PY 0.01991 66 4PZ 0.01151 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.056076 0.374439 0.310116 0.310116 2 N 0.374439 7.133469 -0.080310 -0.080310 3 H 0.310116 -0.080310 0.741903 -0.170728 4 H 0.310116 -0.080310 -0.170728 0.741903 Mulliken charges: 1 1 N -0.050747 2 N -0.347290 3 H 0.199018 4 H 0.199018 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.347290 2 N -0.347290 Electronic spatial extent (au): = 59.9900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.5881 Tot= 3.5881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2827 YY= -11.9116 ZZ= -12.7509 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0324 YY= 0.4035 ZZ= -0.4358 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -7.2396 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4846 XZZ= -0.0000 YZZ= -0.0000 YYZ= -4.0580 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6629 YYYY= -18.4537 ZZZZ= -49.6885 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.3705 XXZZ= -10.0245 YYZZ= -11.4370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.252543525061D+01 E-N=-3.239003285037D+02 KE= 1.102667057977D+02 Symmetry A1 KE= 1.007936620222D+02 Symmetry A2 KE= 3.453940638768D-34 Symmetry B1 KE= 3.260423760897D+00 Symmetry B2 KE= 6.212620014574D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.431446 22.052238 2 (A1)--O -14.326175 22.057002 3 (A1)--O -1.050125 2.270206 4 (A1)--O -0.726110 1.939988 5 (B2)--O -0.572953 1.420649 6 (B1)--O -0.422245 1.630212 7 (A1)--O -0.402354 2.077398 8 (B2)--O -0.209811 1.685661 9 (B1)--V -0.056205 1.815518 10 (A1)--V -0.005086 0.649801 11 (B2)--V 0.053828 0.575955 12 (A1)--V 0.081055 0.411216 13 (B1)--V 0.086637 0.395148 14 (A1)--V 0.120537 0.566237 15 (A1)--V 0.147530 0.373781 16 (B2)--V 0.156814 0.495303 17 (B1)--V 0.170076 0.577629 18 (B2)--V 0.211923 0.833892 19 (A1)--V 0.246915 0.444211 20 (A1)--V 0.381711 2.100001 21 (A1)--V 0.493665 1.261803 22 (B2)--V 0.541515 1.501319 23 (A1)--V 0.642500 2.195570 24 (B2)--V 0.687709 1.819304 25 (B1)--V 0.701558 1.916267 26 (A1)--V 0.748263 2.164516 27 (A2)--V 0.776755 1.486762 28 (B1)--V 0.820994 2.097348 29 (B2)--V 0.824927 1.884049 30 (A1)--V 0.855960 2.754314 31 (A1)--V 0.971341 1.672134 32 (B1)--V 0.991220 1.917343 33 (A2)--V 1.121435 1.751493 34 (A1)--V 1.168603 3.289631 35 (B2)--V 1.319580 2.232314 36 (A1)--V 1.399669 2.145617 37 (B2)--V 1.440407 2.126353 38 (B1)--V 1.635243 2.347516 39 (A1)--V 1.656248 2.963016 40 (B1)--V 1.799117 2.504539 41 (B2)--V 1.848146 2.826579 42 (A2)--V 1.875151 2.561537 43 (A1)--V 1.907030 3.421406 44 (A1)--V 2.185411 3.469620 45 (B2)--V 2.400221 4.033058 46 (A1)--V 2.472319 4.160962 47 (A1)--V 2.738412 4.248430 48 (B2)--V 2.893889 4.907745 49 (B1)--V 3.660779 8.859756 50 (B1)--V 3.904742 8.962616 51 (B2)--V 3.988500 8.846375 52 (A1)--V 4.126528 8.962302 53 (A1)--V 4.521892 7.547605 54 (B1)--V 4.618690 7.058253 55 (B2)--V 4.632485 9.125290 56 (A2)--V 4.654386 7.143230 57 (A1)--V 4.736328 7.276983 58 (A2)--V 4.818884 7.251020 59 (A1)--V 4.868560 9.194945 60 (B2)--V 4.906004 7.476022 61 (A1)--V 4.922925 7.404709 62 (B1)--V 5.031025 7.601423 63 (B2)--V 5.188627 7.745280 64 (A1)--V 5.953345 9.346025 65 (A1)--V 35.356593 89.047712 66 (A1)--V 35.635355 88.980899 Total kinetic energy from orbitals= 1.102667057977D+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: H2N2 diazine Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= 2052 too small for GESVD, short by 2268 words or 2268 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99963 -14.27041 2 N 1 S Val( 2S) 1.29909 -0.61178 3 N 1 S Ryd( 4S) 0.01169 0.76243 4 N 1 S Ryd( 3S) 0.00000 0.52315 5 N 1 S Ryd( 5S) 0.00000 35.19961 6 N 1 px Val( 2p) 1.42009 -0.30326 7 N 1 px Ryd( 3p) 0.00168 0.44880 8 N 1 px Ryd( 4p) 0.00007 0.50810 9 N 1 px Ryd( 5p) 0.00006 3.63173 10 N 1 py Val( 2p) 1.37063 -0.27112 11 N 1 py Ryd( 4p) 0.00074 0.69863 12 N 1 py Ryd( 3p) 0.00180 0.69546 13 N 1 py Ryd( 5p) 0.00004 4.11233 14 N 1 pz Val( 2p) 1.25336 -0.27904 15 N 1 pz Ryd( 3p) 0.00611 0.47736 16 N 1 pz Ryd( 4p) 0.00037 0.61370 17 N 1 pz Ryd( 5p) 0.00005 4.45234 18 N 1 dxy Ryd( 3d) 0.00000 1.50380 19 N 1 dxy Ryd( 4d) 0.00000 4.08708 20 N 1 dxz Ryd( 3d) 0.00086 1.76930 21 N 1 dxz Ryd( 4d) 0.00000 4.23432 22 N 1 dyz Ryd( 3d) 0.00398 2.11897 23 N 1 dyz Ryd( 4d) 0.00009 4.56379 24 N 1 dx2y2 Ryd( 3d) 0.00162 1.81775 25 N 1 dx2y2 Ryd( 4d) 0.00007 4.29688 26 N 1 dz2 Ryd( 3d) 0.00241 2.18885 27 N 1 dz2 Ryd( 4d) 0.00000 4.51575 28 N 2 S Cor( 1S) 1.99974 -14.14838 29 N 2 S Val( 2S) 1.66754 -0.60186 30 N 2 S Ryd( 3S) 0.01639 0.56288 31 N 2 S Ryd( 4S) 0.00016 1.44779 32 N 2 S Ryd( 5S) 0.00000 34.74271 33 N 2 px Val( 2p) 0.57239 -0.14333 34 N 2 px Ryd( 3p) 0.00173 0.41456 35 N 2 px Ryd( 4p) 0.00000 0.74216 36 N 2 px Ryd( 5p) 0.00004 3.64136 37 N 2 py Val( 2p) 1.78642 -0.18399 38 N 2 py Ryd( 3p) 0.01145 0.45406 39 N 2 py Ryd( 4p) 0.00009 0.75904 40 N 2 py Ryd( 5p) 0.00000 3.74904 41 N 2 pz Val( 2p) 1.16336 -0.11640 42 N 2 pz Ryd( 3p) 0.00483 0.53610 43 N 2 pz Ryd( 4p) 0.00041 0.74253 44 N 2 pz Ryd( 5p) 0.00006 4.18430 45 N 2 dxy Ryd( 3d) 0.00000 1.46222 46 N 2 dxy Ryd( 4d) 0.00000 4.38545 47 N 2 dxz Ryd( 3d) 0.00232 1.73488 48 N 2 dxz Ryd( 4d) 0.00001 4.51791 49 N 2 dyz Ryd( 3d) 0.00308 1.83430 50 N 2 dyz Ryd( 4d) 0.00013 4.62309 51 N 2 dx2y2 Ryd( 3d) 0.00007 1.48064 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.39955 53 N 2 dz2 Ryd( 3d) 0.00554 2.14895 54 N 2 dz2 Ryd( 4d) 0.00001 4.81825 55 H 3 S Val( 1S) 0.68904 -0.00907 56 H 3 S Ryd( 2S) 0.00460 0.61096 57 H 3 S Ryd( 3S) 0.00035 1.85634 58 H 3 px Ryd( 2p) 0.00038 1.77659 59 H 3 py Ryd( 2p) 0.00032 2.55230 60 H 3 pz Ryd( 2p) 0.00021 2.32544 61 H 4 S Val( 1S) 0.68904 -0.00907 62 H 4 S Ryd( 2S) 0.00460 0.61096 63 H 4 S Ryd( 3S) 0.00035 1.85634 64 H 4 px Ryd( 2p) 0.00038 1.77659 65 H 4 py Ryd( 2p) 0.00032 2.55230 66 H 4 pz Ryd( 2p) 0.00021 2.32544 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37444 1.99963 5.34316 0.03165 7.37444 N 2 -0.23577 1.99974 5.18970 0.04633 7.23577 H 3 0.30510 0.00000 0.68904 0.00585 0.69490 H 4 0.30510 0.00000 0.68904 0.00585 0.69490 ======================================================================= * Total * 0.00000 3.99937 11.91095 0.08968 16.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 11.91095 ( 99.2579% of 12) Natural Minimal Basis 15.91032 ( 99.4395% of 16) Natural Rydberg Basis 0.08968 ( 0.5605% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.30)2p( 4.04)3p( 0.01)4S( 0.01)3d( 0.01) N 2 [core]2S( 1.67)2p( 3.52)3S( 0.02)3p( 0.02)3d( 0.01) H 3 1S( 0.69) H 4 1S( 0.69) 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 15.18296 0.81704 2 5 0 1 3 1 0.13 2(2) 1.90 15.18296 0.81704 2 5 0 1 3 1 0.13 3(1) 1.80 15.18296 0.81704 2 5 0 1 2 1 0.13 4(2) 1.80 15.18296 0.81704 2 5 0 1 2 1 0.13 5(1) 1.70 15.76620 0.23380 2 4 0 2 0 2 0.13 6(2) 1.70 15.76620 0.23380 2 4 0 2 0 2 0.13 7(1) 1.60 15.76620 0.23380 2 4 0 2 0 2 0.13 8(2) 1.60 15.76620 0.23380 2 4 0 2 0 2 0.13 9(1) 1.50 15.76620 0.23380 2 4 0 2 0 2 0.13 10(2) 1.50 15.76620 0.23380 2 4 0 2 0 2 0.13 11(1) 1.70 15.76620 0.23380 2 4 0 2 0 2 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 11.76684 ( 98.057% of 12) ================== ============================ Total Lewis 15.76620 ( 98.539% of 16) ----------------------------------------------------- Valence non-Lewis 0.20201 ( 1.263% of 16) Rydberg non-Lewis 0.03178 ( 0.199% of 16) ================== ============================ Total non-Lewis 0.23380 ( 1.461% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99924) BD ( 1) N 1 - N 2 ( 71.16%) 0.8436* N 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0344 0.0070 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 28.84%) 0.5370* N 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 -0.0548 0.0010 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99905) BD ( 2) N 1 - N 2 ( 56.63%) 0.7525* N 1 s( 41.56%)p 1.40( 58.24%)d 0.00( 0.20%) -0.0000 0.6405 -0.0731 -0.0005 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7607 -0.0603 0.0113 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004 0.0008 0.0447 0.0006 ( 43.37%) 0.6586* N 2 s( 29.62%)p 2.36( 69.87%)d 0.02( 0.52%) -0.0000 0.5307 -0.1203 -0.0038 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8329 0.0705 0.0012 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0004 0.0718 0.0028 3. (1.99287) BD ( 1) N 1 - H 3 ( 68.92%) 0.8302* N 1 s( 29.47%)p 2.39( 70.39%)d 0.00( 0.14%) -0.0001 0.5418 0.0348 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0012 -0.0135 -0.0015 -0.4523 0.0022 0.0029 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0012 -0.0237 0.0048 -0.0062 -0.0003 ( 31.08%) 0.5575* H 3 s( 99.95%)p 0.00( 0.05%) 0.9994 -0.0262 0.0011 0.0000 -0.0198 0.0112 4. (1.99287) BD ( 1) N 1 - H 4 ( 68.92%) 0.8302* N 1 s( 29.47%)p 2.39( 70.39%)d 0.00( 0.14%) -0.0001 0.5418 0.0348 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0012 0.0135 0.0015 -0.4523 0.0022 0.0029 0.0033 0.0000 0.0000 0.0000 0.0000 0.0279 -0.0012 -0.0237 0.0048 -0.0062 -0.0003 ( 31.08%) 0.5575* H 4 s( 99.95%)p 0.00( 0.05%) 0.9994 -0.0262 0.0011 0.0000 0.0198 0.0112 5. (1.99963) CR ( 1) N 1 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 -0.0001 -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 6. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 7. (1.98854) LP ( 1) N 2 s( 71.67%)p 0.39( 28.28%)d 0.00( 0.05%) -0.0003 0.8459 0.0327 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5316 -0.0086 -0.0094 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0008 -0.0227 -0.0004 8. (1.79426) LP ( 2) N 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0511 0.0058 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0414 0.0041 0.0000 0.0000 0.0000 0.0000 9. (0.00554) RY*( 1) N 1 s( 0.00%)p 1.00( 45.20%)d 1.21( 54.80%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0397 0.3703 0.5557 -0.0671 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7307 0.1187 -0.0000 0.0000 -0.0000 0.0000 10. (0.00451) RY*( 2) N 1 s( 50.71%)p 0.97( 49.27%)d 0.00( 0.01%) -0.0000 0.0331 0.7107 -0.0181 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0958 0.6612 -0.2061 -0.0627 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0028 -0.0092 0.0007 -0.0074 11. (0.00006) RY*( 3) N 1 s( 22.65%)p 0.98( 22.21%)d 2.43( 55.14%) 12. (0.00001) RY*( 4) N 1 s( 5.78%)p 3.24( 18.76%)d13.05( 75.46%) 13. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 54.31%)d 0.84( 45.69%) 17. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*(10) N 1 s( 26.65%)p 1.16( 30.98%)d 1.59( 42.37%) 19. (0.00000) RY*(11) N 1 s( 0.72%)p99.99( 91.87%)d10.35( 7.41%) 20. (0.00000) RY*(12) N 1 s( 1.38%)p62.67( 86.24%)d 9.00( 12.39%) 21. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 24. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(17) N 1 s( 92.02%)p 0.01( 0.71%)d 0.08( 7.27%) 26. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 27. (0.00000) RY*(19) N 1 s( 99.25%)p 0.00( 0.04%)d 0.01( 0.71%) 28. (0.00000) RY*(20) N 1 s( 0.03%)p17.06( 0.56%)d99.99( 99.41%) 29. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*(22) N 1 s( 0.29%)p 0.65( 0.19%)d99.99( 99.52%) 31. (0.00691) RY*( 1) N 2 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.9890 -0.0662 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1195 0.0000 0.0000 0.0000 0.0000 32. (0.00264) RY*( 2) N 2 s( 74.29%)p 0.34( 24.98%)d 0.01( 0.73%) -0.0000 0.0457 0.8332 -0.2160 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1283 -0.3692 0.2924 -0.1075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 -0.0230 -0.0763 -0.0285 33. (0.00010) RY*( 3) N 2 s( 24.73%)p 1.86( 46.08%)d 1.18( 29.20%) -0.0000 0.0215 -0.2814 0.4093 -0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0451 -0.6203 0.2250 0.1526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0530 0.0361 -0.5338 0.0541 34. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 7) N 2 s( 73.71%)p 0.00( 0.03%)d 0.36( 26.27%) 38. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*(10) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 41. (0.00000) RY*(11) N 2 s( 3.79%)p24.88( 94.30%)d 0.50( 1.91%) 42. (0.00000) RY*(12) N 2 s( 2.57%)p37.65( 96.77%)d 0.26( 0.66%) 43. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 46. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 48. (0.00000) RY*(18) N 2 s( 0.00%)p 1.00( 1.43%)d68.93( 98.57%) 49. (0.00000) RY*(19) N 2 s( 0.12%)p 0.78( 0.10%)d99.99( 99.78%) 50. (0.00000) RY*(20) N 2 s( 0.12%)p 0.19( 0.02%)d99.99( 99.85%) 51. (0.00000) RY*(21) N 2 s( 19.16%)p 2.06( 39.49%)d 2.16( 41.35%) 52. (0.00000) RY*(22) N 2 s( 0.23%)p 0.37( 0.09%)d99.99( 99.68%) 53. (0.00512) RY*( 1) H 3 s( 98.92%)p 0.01( 1.08%) 0.0271 0.9942 -0.0021 0.0000 -0.0062 -0.1035 54. (0.00038) RY*( 2) H 3 s( 90.28%)p 0.11( 9.72%) 0.0036 -0.0279 0.9497 0.0000 0.1068 -0.2929 55. (0.00038) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 56. (0.00010) RY*( 4) H 3 s( 2.63%)p36.98( 97.37%) 57. (0.00002) RY*( 5) H 3 s( 8.21%)p11.17( 91.79%) 58. (0.00512) RY*( 1) H 4 s( 98.92%)p 0.01( 1.08%) 0.0271 0.9942 -0.0021 0.0000 0.0062 -0.1035 59. (0.00038) RY*( 2) H 4 s( 90.28%)p 0.11( 9.72%) 0.0036 -0.0279 0.9497 0.0000 -0.1068 -0.2929 60. (0.00038) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 61. (0.00010) RY*( 4) H 4 s( 2.63%)p36.98( 97.37%) 62. (0.00002) RY*( 5) H 4 s( 8.21%)p11.17( 91.79%) 63. (0.00000) BD*( 1) N 1 - N 2 ( 28.84%) 0.5370* N 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) ( 71.16%) -0.8436* N 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 64. (0.00006) BD*( 2) N 1 - N 2 ( 43.37%) 0.6586* N 1 s( 41.56%)p 1.40( 58.24%)d 0.00( 0.20%) ( 56.63%) -0.7525* N 2 s( 29.62%)p 2.36( 69.87%)d 0.02( 0.52%) 65. (0.10097) BD*( 1) N 1 - H 3 ( 31.08%) 0.5575* N 1 s( 29.47%)p 2.39( 70.39%)d 0.00( 0.14%) 0.0001 -0.5418 -0.0348 -0.0002 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7064 0.0012 0.0135 0.0015 0.4523 -0.0022 -0.0029 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0279 -0.0012 0.0237 -0.0048 0.0062 0.0003 ( 68.92%) -0.8302* H 3 s( 99.95%)p 0.00( 0.05%) -0.9994 0.0262 -0.0011 -0.0000 0.0198 -0.0112 66. (0.10097) BD*( 1) N 1 - H 4 ( 31.08%) 0.5575* N 1 s( 29.47%)p 2.39( 70.39%)d 0.00( 0.14%) 0.0001 -0.5418 -0.0348 -0.0002 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7064 -0.0012 -0.0135 -0.0015 0.4523 -0.0022 -0.0029 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0279 0.0012 0.0237 -0.0048 0.0062 0.0003 ( 68.92%) -0.8302* H 4 s( 99.95%)p 0.00( 0.05%) -0.9994 0.0262 -0.0011 -0.0000 -0.0198 -0.0112 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 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) N 1 - H 3 123.8 90.0 122.7 90.0 1.1 -- -- -- 4. BD ( 1) N 1 - H 4 123.8 270.0 122.7 270.0 1.1 -- -- -- 7. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 90.0 -- -- -- -- 65. BD*( 1) N 1 - H 3 123.8 90.0 122.7 90.0 1.1 -- -- -- 66. BD*( 1) N 1 - H 4 123.8 270.0 122.7 270.0 1.1 -- -- -- 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 / 55. RY*( 3) H 3 0.51 2.20 0.030 1. BD ( 1) N 1 - N 2 / 60. RY*( 3) H 4 0.51 2.20 0.030 3. BD ( 1) N 1 - H 3 / 31. RY*( 1) N 2 2.22 1.26 0.047 3. BD ( 1) N 1 - H 3 / 32. RY*( 2) N 2 1.61 1.21 0.039 4. BD ( 1) N 1 - H 4 / 31. RY*( 1) N 2 2.22 1.26 0.047 4. BD ( 1) N 1 - H 4 / 32. RY*( 2) N 2 1.61 1.21 0.039 5. CR ( 1) N 1 / 32. RY*( 2) N 2 1.69 14.78 0.141 5. CR ( 1) N 1 / 33. RY*( 3) N 2 0.87 15.10 0.102 6. CR ( 1) N 2 / 10. RY*( 2) N 1 3.36 14.90 0.200 7. LP ( 1) N 2 / 10. RY*( 2) N 1 5.01 1.32 0.073 7. LP ( 1) N 2 / 65. BD*( 1) N 1 - H 3 1.56 0.88 0.034 7. LP ( 1) N 2 / 66. BD*( 1) N 1 - H 4 1.56 0.88 0.034 8. LP ( 2) N 2 / 9. RY*( 1) N 1 2.71 1.79 0.065 8. LP ( 2) N 2 / 16. RY*( 8) N 1 1.43 1.49 0.043 8. LP ( 2) N 2 / 53. RY*( 1) H 3 0.69 0.81 0.022 8. LP ( 2) N 2 / 58. RY*( 1) H 4 0.69 0.81 0.022 8. LP ( 2) N 2 / 65. BD*( 1) N 1 - H 3 27.20 0.49 0.106 8. LP ( 2) N 2 / 66. BD*( 1) N 1 - H 4 27.20 0.49 0.106 65. BD*( 1) N 1 - H 3 / 9. RY*( 1) N 1 0.54 1.30 0.103 65. BD*( 1) N 1 - H 3 / 53. RY*( 1) H 3 20.79 0.32 0.315 65. BD*( 1) N 1 - H 3 / 54. RY*( 2) H 3 1.01 1.65 0.162 65. BD*( 1) N 1 - H 3 / 57. RY*( 5) H 3 0.62 2.32 0.150 65. BD*( 1) N 1 - H 3 / 64. BD*( 2) N 1 - N 2 0.53 0.32 0.051 66. BD*( 1) N 1 - H 4 / 9. RY*( 1) N 1 0.54 1.30 0.103 66. BD*( 1) N 1 - H 4 / 58. RY*( 1) H 4 20.79 0.32 0.315 66. BD*( 1) N 1 - H 4 / 59. RY*( 2) H 4 1.01 1.65 0.162 66. BD*( 1) N 1 - H 4 / 62. RY*( 5) H 4 0.62 2.32 0.150 66. BD*( 1) N 1 - H 4 / 64. BD*( 2) N 1 - N 2 0.53 0.32 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2N2) 1. BD ( 1) N 1 - N 2 1.99924 -0.42142 55(v),60(v) 2. BD ( 2) N 1 - N 2 1.99905 -1.05652 3. BD ( 1) N 1 - H 3 1.99287 -0.70499 31(v),32(v),66(g) 4. BD ( 1) N 1 - H 4 1.99287 -0.70499 31(v),32(v),65(g) 5. CR ( 1) N 1 1.99963 -14.27067 32(v),33(v) 6. CR ( 1) N 2 1.99974 -14.14905 10(v) 7. LP ( 1) N 2 1.98854 -0.57417 10(v),65(v),66(v) 8. LP ( 2) N 2 1.79426 -0.18794 65(v),66(v),9(v),16(v),53(r) 58(r) 9. RY*( 1) N 1 0.00554 1.60224 10. RY*( 2) N 1 0.00451 0.74805 11. RY*( 3) N 1 0.00006 1.42378 12. RY*( 4) N 1 0.00001 1.90067 13. RY*( 5) N 1 0.00000 0.50780 14. RY*( 6) N 1 0.00000 3.63179 15. RY*( 7) N 1 0.00000 0.85229 16. RY*( 8) N 1 0.00000 1.29745 17. RY*( 9) N 1 0.00000 4.09850 18. RY*( 10) N 1 0.00000 1.19296 19. RY*( 11) N 1 0.00000 0.65130 20. RY*( 12) N 1 0.00000 3.92725 21. RY*( 13) N 1 0.00000 1.50380 22. RY*( 14) N 1 0.00000 4.08708 23. RY*( 15) N 1 0.00000 1.76783 24. RY*( 16) N 1 0.00000 4.23431 25. RY*( 17) N 1 0.00000 0.65199 26. RY*( 18) N 1 0.00000 4.33615 27. RY*( 19) N 1 0.00000 34.92001 28. RY*( 20) N 1 0.00000 4.76532 29. RY*( 21) N 1 0.00000 0.45168 30. RY*( 22) N 1 0.00000 4.64840 31. RY*( 1) N 2 0.00691 0.55424 32. RY*( 2) N 2 0.00264 0.50499 33. RY*( 3) N 2 0.00010 0.82705 34. RY*( 4) N 2 0.00000 0.40708 35. RY*( 5) N 2 0.00000 0.74210 36. RY*( 6) N 2 0.00000 3.64147 37. RY*( 7) N 2 0.00000 2.05673 38. RY*( 8) N 2 0.00000 0.70923 39. RY*( 9) N 2 0.00000 3.75775 40. RY*( 10) N 2 0.00000 34.77142 41. RY*( 11) N 2 0.00000 0.63533 42. RY*( 12) N 2 0.00000 4.10710 43. RY*( 13) N 2 0.00000 1.46222 44. RY*( 14) N 2 0.00000 4.38545 45. RY*( 15) N 2 0.00000 1.73319 46. RY*( 16) N 2 0.00000 4.51790 47. RY*( 17) N 2 0.00000 1.83359 48. RY*( 18) N 2 0.00000 4.56867 49. RY*( 19) N 2 0.00000 1.47849 50. RY*( 20) N 2 0.00000 4.39785 51. RY*( 21) N 2 0.00000 1.36710 52. RY*( 22) N 2 0.00000 4.88540 53. RY*( 1) H 3 0.00512 0.62338 54. RY*( 2) H 3 0.00038 1.95510 55. RY*( 3) H 3 0.00038 1.77659 56. RY*( 4) H 3 0.00010 2.12773 57. RY*( 5) H 3 0.00002 2.62235 58. RY*( 1) H 4 0.00512 0.62338 59. RY*( 2) H 4 0.00038 1.95510 60. RY*( 3) H 4 0.00038 1.77659 61. RY*( 4) H 4 0.00010 2.12773 62. RY*( 5) H 4 0.00002 2.62235 63. BD*( 1) N 1 - N 2 0.00000 -0.01718 64. BD*( 2) N 1 - N 2 0.00006 0.61981 65. BD*( 1) N 1 - H 3 0.10097 0.30464 66(g),53(g),54(g),57(g) 64(g),9(g) 66. BD*( 1) N 1 - H 4 0.10097 0.30464 65(g),58(g),59(g),62(g) 64(g),9(g) ------------------------------- Total Lewis 15.76620 ( 98.5388%) Valence non-Lewis 0.20201 ( 1.2626%) Rydberg non-Lewis 0.03178 ( 0.1987%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\H2N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H2N2 diazin e\\0,1\N\N,1,1.211011\H,1,1.044939613,2,123.8482264\H,1,1.044939613,2, 123.8482264,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-110.6473 237\RMSD=1.334e-09\Dipole=0.,0.,-1.4116627\Quadrupole=0.2999709,0.0240 703,-0.3240412,0.,0.,0.\PG=C02V [C2(N1N1),SGV(H2)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 1 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:40:59 2026.