Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395645/Gau-81494.inp" -scrdir="/scratch/webmo-1704971/395645/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 81495. 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 TS1 diazine formation -------------------------- 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 1.13185 B2 1.01171 B3 1.77376 A1 177.73779 A2 123.40815 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 1.131847 3 1 0 0.039935 0.000000 -1.010920 4 1 0 -1.480682 0.000000 -0.976632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.131847 0.000000 3 H 1.011708 2.143139 0.000000 4 H 1.773761 2.576452 1.521004 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] 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 0.090047 0.370961 0.000000 2 7 0 0.090047 -0.760886 0.000000 3 1 0 0.129982 1.381881 0.000000 4 1 0 -1.390635 1.347593 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.3297532 36.3215316 32.2200288 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 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1729626624 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= 66 RedAO= T EigKep= 2.01D-04 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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) = -110.554945411 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.48108 -14.43272 -1.14341 -0.78469 -0.49988 Alpha occ. eigenvalues -- -0.49672 -0.49131 -0.21300 Alpha virt. eigenvalues -- -0.09138 -0.06821 0.00877 0.03952 0.07527 Alpha virt. eigenvalues -- 0.10038 0.12268 0.15188 0.16123 0.18449 Alpha virt. eigenvalues -- 0.23541 0.32270 0.39734 0.57406 0.66550 Alpha virt. eigenvalues -- 0.70877 0.76610 0.78049 0.79046 0.79678 Alpha virt. eigenvalues -- 0.80053 0.87619 0.91206 0.92990 0.94157 Alpha virt. eigenvalues -- 1.09993 1.15601 1.19310 1.32833 1.47410 Alpha virt. eigenvalues -- 1.50556 1.67151 1.69868 1.92803 1.96774 Alpha virt. eigenvalues -- 2.10119 2.13338 2.54952 2.67689 3.25960 Alpha virt. eigenvalues -- 3.62783 3.64669 3.92359 3.95198 4.28679 Alpha virt. eigenvalues -- 4.39488 4.44849 4.51487 4.57349 4.63203 Alpha virt. eigenvalues -- 4.72063 4.81994 4.86954 5.14298 5.17154 Alpha virt. eigenvalues -- 6.06401 35.16227 35.96924 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.48108 -14.43272 -1.14341 -0.78469 -0.49988 1 1 N 1S 0.55722 -0.00713 -0.09613 -0.06415 0.00231 2 2S 0.46562 -0.00568 -0.15078 -0.10208 0.00388 3 2PX -0.00042 0.00002 -0.00074 0.00191 0.22373 4 2PY -0.00015 -0.00058 -0.09447 0.18988 0.01756 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01601 -0.00008 0.42122 0.28954 -0.01416 7 3PX 0.00024 -0.00009 -0.00183 0.00148 0.33632 8 3PY -0.00138 0.00208 -0.12085 0.25711 0.02377 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00709 -0.00291 0.16653 0.30698 -0.01874 11 4PX 0.00007 0.00008 0.00144 0.00367 0.23551 12 4PY -0.00244 -0.00405 -0.00755 0.07479 0.01335 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00514 -0.00057 -0.02907 -0.16140 0.04308 15 5PX -0.00019 -0.00025 0.00101 0.00092 0.01930 16 5PY -0.00590 -0.00126 0.03283 0.07297 -0.01234 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00039 0.00007 -0.00843 -0.00000 0.00075 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 -0.00069 0.00014 -0.01525 -0.00006 -0.00068 22 6D-2 -0.00002 -0.00000 0.00042 -0.00005 -0.01149 23 7D 0 -0.00237 0.00230 -0.00128 -0.00345 0.00070 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 -0.00421 0.00388 -0.00495 -0.00535 0.00003 27 7D-2 0.00032 -0.00008 -0.00016 -0.00023 -0.01656 28 2 N 1S 0.00697 0.55725 -0.08422 0.05271 -0.00891 29 2S 0.00621 0.46586 -0.13178 0.08415 -0.01431 30 2PX -0.00001 0.00000 0.00014 -0.00083 0.17919 31 2PY 0.00073 0.00176 0.10753 -0.03291 -0.02465 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00213 0.01700 0.36725 -0.24804 0.04112 34 3PX 0.00010 -0.00001 -0.00016 -0.00120 0.26753 35 3PY -0.00435 0.00301 0.14385 -0.04696 -0.03336 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00989 -0.00964 0.18102 -0.20638 0.06236 38 4PX 0.00003 -0.00006 0.00053 -0.00306 0.16424 39 4PY -0.00470 -0.00292 0.04365 -0.03034 -0.01434 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00827 0.00226 0.03718 0.18920 -0.02876 42 5PX 0.00009 0.00013 -0.00055 -0.00032 0.00308 43 5PY -0.00085 0.00150 0.00093 0.04840 -0.00903 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00020 -0.00045 -0.00836 0.00311 0.00111 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 0.00034 -0.00079 -0.01513 0.00583 0.00166 49 6D-2 0.00001 0.00000 -0.00014 0.00012 0.01699 50 7D 0 0.00126 0.00001 -0.00572 -0.00007 0.00025 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 0.00222 0.00011 -0.01329 0.00143 0.00198 54 7D-2 0.00007 -0.00003 -0.00018 -0.00065 0.03222 55 3 H 1S -0.00051 0.00076 0.03249 0.17032 0.01423 56 2S -0.00717 0.00499 0.03352 0.20215 0.02009 57 3S 0.00700 0.00088 -0.03134 -0.01846 0.00404 58 4PX 0.00015 -0.00013 -0.00019 -0.00142 0.02222 59 4PY 0.00301 -0.00112 -0.01175 -0.03464 -0.00466 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S -0.00007 0.00002 0.00427 0.02228 -0.03474 62 2S 0.00010 0.00029 0.00556 0.03120 -0.05677 63 3S 0.00002 -0.00033 -0.00011 0.00259 -0.02348 64 4PX 0.00030 0.00009 0.00132 0.00699 -0.00812 65 4PY -0.00006 -0.00000 -0.00119 -0.00200 0.00482 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.49672 -0.49131 -0.21300 -0.09138 -0.06821 1 1 N 1S 0.00000 0.03051 0.01908 0.00000 0.02909 2 2S 0.00000 0.05016 0.03147 0.00000 0.04821 3 2PX 0.00000 -0.02456 -0.06021 0.00000 0.18357 4 2PY 0.00000 0.11486 -0.04333 0.00000 -0.06085 5 2PZ 0.22859 0.00000 0.00000 -0.19795 0.00000 6 3S 0.00000 -0.16212 -0.10511 0.00000 -0.15844 7 3PX 0.00000 -0.03740 -0.09261 0.00000 0.27261 8 3PY 0.00000 0.16320 -0.06173 0.00000 -0.09190 9 3PZ 0.34388 0.00000 0.00000 -0.30074 0.00000 10 4S 0.00000 -0.16839 -0.17195 0.00000 -0.37623 11 4PX 0.00000 -0.02702 -0.14376 0.00000 0.37065 12 4PY 0.00000 0.11502 -0.02594 0.00000 -0.05253 13 4PZ 0.24274 0.00000 0.00000 -0.39371 0.00000 14 5S 0.00000 0.03515 -0.69749 0.00000 -2.47925 15 5PX 0.00000 -0.00374 -0.09614 0.00000 0.23754 16 5PY 0.00000 -0.00510 0.28499 0.00000 1.30106 17 5PZ 0.02157 0.00000 0.00000 -0.33958 0.00000 18 6D 0 0.00000 0.00267 -0.00144 0.00000 -0.00283 19 6D+1 -0.00073 0.00000 0.00000 0.00060 0.00000 20 6D-1 -0.01234 0.00000 0.00000 -0.01279 0.00000 21 6D+2 0.00000 0.00518 0.00123 0.00000 -0.00400 22 6D-2 0.00000 0.00105 -0.01154 0.00000 0.00764 23 7D 0 0.00000 -0.00407 -0.00526 0.00000 0.00162 24 7D+1 0.00122 0.00000 0.00000 -0.00134 0.00000 25 7D-1 -0.02191 0.00000 0.00000 -0.05420 0.00000 26 7D+2 0.00000 -0.00490 0.01364 0.00000 0.01695 27 7D-2 0.00000 0.00187 -0.04902 0.00000 0.03109 28 2 N 1S 0.00000 -0.07748 0.00017 0.00000 -0.00420 29 2S 0.00000 -0.12455 0.00008 0.00000 -0.00742 30 2PX 0.00000 -0.02085 0.17048 0.00000 -0.16954 31 2PY 0.00000 -0.21703 0.01654 0.00000 0.03273 32 2PZ 0.18211 0.00000 0.00000 0.24115 0.00000 33 3S 0.00000 0.35897 0.00273 0.00000 0.03224 34 3PX 0.00000 -0.03098 0.24672 0.00000 -0.24925 35 3PY 0.00000 -0.29369 0.02505 0.00000 0.05358 36 3PZ 0.27391 0.00000 0.00000 0.35507 0.00000 37 4S 0.00000 0.53728 0.01714 0.00000 0.08114 38 4PX 0.00000 -0.01753 0.26742 0.00000 -0.32622 39 4PY 0.00000 -0.13594 0.04429 0.00000 0.10105 40 4PZ 0.17256 0.00000 0.00000 0.44420 0.00000 41 5S 0.00000 0.02063 0.76664 0.00000 2.96563 42 5PX 0.00000 0.00210 0.10507 0.00000 -0.25388 43 5PY 0.00000 -0.02393 0.18427 0.00000 0.68112 44 5PZ 0.00220 0.00000 0.00000 0.32554 0.00000 45 6D 0 0.00000 0.00860 -0.00063 0.00000 -0.00092 46 6D+1 -0.00007 0.00000 0.00000 -0.00006 0.00000 47 6D-1 0.01743 0.00000 0.00000 -0.00444 0.00000 48 6D+2 0.00000 0.01418 -0.00065 0.00000 -0.00114 49 6D-2 0.00000 -0.00201 0.00198 0.00000 0.00574 50 7D 0 0.00000 0.00811 -0.00212 0.00000 -0.00169 51 7D+1 0.00066 0.00000 0.00000 0.00145 0.00000 52 7D-1 0.03542 0.00000 0.00000 -0.01097 0.00000 53 7D+2 0.00000 0.00908 -0.00001 0.00000 -0.00384 54 7D-2 0.00000 -0.00419 0.00248 0.00000 0.01268 55 3 H 1S 0.00000 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5PX -0.00000 0.00000 0.00000 0.01247 -0.00000 43 5PY 0.00081 0.00000 0.00000 -0.00000 0.00459 44 5PZ 0.00000 0.00005 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 51 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00002 -0.00000 -0.00012 56 2S -0.00026 0.00000 -0.00065 0.00001 -0.00255 57 3S -0.00044 -0.00000 0.00017 -0.00006 -0.00256 58 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 59 4PY -0.00000 0.00000 -0.00005 -0.00000 -0.00010 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 -0.00000 -0.00000 -0.00001 0.00000 62 2S 0.00000 -0.00000 -0.00000 -0.00089 0.00007 63 3S 0.00014 -0.00000 0.00023 -0.00734 0.00099 64 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 65 4PY -0.00000 0.00000 -0.00000 0.00001 -0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.15006 37 4S 0.00000 0.73680 38 4PX 0.00000 0.00000 0.19762 39 4PY 0.00000 0.00000 -0.00000 0.04701 40 4PZ 0.06073 0.00000 0.00000 0.00000 0.05955 41 5S 0.00000 -0.01556 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.03871 -0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 0.01371 0.00000 44 5PZ 0.00028 0.00000 0.00000 0.00000 0.00051 45 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00003 -0.00002 -0.00243 -0.00000 56 2S 0.00000 0.00021 0.00003 -0.00759 0.00000 57 3S -0.00000 0.00523 -0.00021 -0.00471 -0.00000 58 4PX 0.00000 0.00000 -0.00028 0.00001 0.00000 59 4PY 0.00000 -0.00041 -0.00002 -0.00066 0.00000 60 4PZ 0.00003 0.00000 0.00000 0.00000 0.00032 61 4 H 1S -0.00000 0.00007 -0.00162 0.00034 -0.00000 62 2S -0.00000 0.00070 -0.01160 0.00253 -0.00000 63 3S -0.00000 0.00302 -0.03180 0.00752 -0.00000 64 4PX 0.00000 0.00001 -0.00010 0.00001 0.00000 65 4PY 0.00000 -0.00001 0.00013 -0.00001 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 42 43 44 45 41 5S 1.25248 42 5PX 0.00000 0.02211 43 5PY 0.00000 -0.00000 0.07391 44 5PZ 0.00000 0.00000 0.00000 0.00001 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00011 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 0.00400 -0.00001 0.00136 -0.00000 -0.00000 56 2S 0.02395 0.00001 0.00839 0.00000 -0.00001 57 3S -0.04931 -0.00014 -0.01548 -0.00000 -0.00001 58 4PX 0.00006 -0.00042 0.00003 0.00000 0.00000 59 4PY -0.00042 -0.00001 -0.00011 0.00000 -0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 4 H 1S 0.01806 -0.00318 0.00825 -0.00000 0.00000 62 2S 0.08947 -0.01397 0.03598 -0.00000 0.00000 63 3S 0.22987 -0.02732 0.06850 -0.00000 0.00000 64 4PX 0.00092 0.00001 0.00040 0.00000 -0.00000 65 4PY -0.00008 0.00003 -0.00002 0.00000 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 46 47 48 49 50 46 6D+1 0.00000 47 6D-1 0.00000 0.00061 48 6D+2 0.00000 -0.00000 0.00094 49 6D-2 -0.00000 0.00000 -0.00000 0.00059 50 7D 0 -0.00000 0.00000 0.00000 -0.00000 0.00021 51 7D+1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 52 7D-1 0.00000 0.00057 0.00000 0.00000 -0.00000 53 7D+2 -0.00000 -0.00000 0.00031 -0.00000 -0.00000 54 7D-2 -0.00000 0.00000 0.00000 0.00051 -0.00000 55 3 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00001 56 2S 0.00000 0.00000 -0.00003 0.00000 -0.00004 57 3S 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 58 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 60 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00000 0.00000 0.00003 63 3S -0.00000 -0.00000 0.00000 -0.00001 0.00006 64 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 65 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 66 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 51 52 53 54 55 51 7D+1 0.00000 52 7D-1 -0.00000 0.00251 53 7D+2 0.00000 -0.00000 0.00054 54 7D-2 -0.00000 0.00000 -0.00000 0.00212 55 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.06677 56 2S 0.00000 0.00000 -0.00010 0.00000 0.05529 57 3S 0.00000 -0.00000 -0.00011 -0.00000 -0.00143 58 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 59 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 4PZ 0.00000 0.00004 0.00000 0.00000 0.00000 61 4 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00001 62 2S 0.00000 0.00000 -0.00000 0.00009 -0.00003 63 3S 0.00000 -0.00000 -0.00000 -0.00003 -0.00237 64 4PX -0.00000 0.00000 -0.00000 0.00001 0.00012 65 4PY 0.00000 0.00000 0.00000 0.00001 -0.00000 66 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.09356 57 3S -0.00589 0.01046 58 4PX 0.00000 0.00000 0.00232 59 4PY 0.00000 0.00000 0.00000 0.00309 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00086 61 4 H 1S 0.00098 -0.00361 0.00064 -0.00000 0.00000 62 2S 0.00448 -0.01562 0.00383 -0.00003 0.00000 63 3S 0.00244 -0.03020 0.00319 -0.00003 0.00000 64 4PX 0.00065 -0.00028 0.00026 0.00000 0.00000 65 4PY -0.00000 -0.00000 -0.00000 0.00001 -0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.06462 62 2S 0.08161 0.20679 63 3S 0.05235 0.19887 0.31499 64 4PX 0.00000 0.00000 0.00000 0.00064 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 66 66 4PZ 0.00001 Gross orbital populations: 1 1 1 N 1S 1.09473 2 2S 0.89601 3 2PX 0.25336 4 2PY 0.29631 5 2PZ 0.24464 6 3S 0.91546 7 3PX 0.56650 8 3PY 0.59811 9 3PZ 0.54568 10 4S 0.48882 11 4PX 0.44625 12 4PY 0.07949 13 4PZ 0.36957 14 5S -0.43046 15 5PX 0.07838 16 5PY 0.18531 17 5PZ 0.01896 18 6D 0 0.00105 19 6D+1 -0.00000 20 6D-1 0.00193 21 6D+2 0.00329 22 6D-2 0.00409 23 7D 0 0.00184 24 7D+1 0.00000 25 7D-1 0.01155 26 7D+2 0.00469 27 7D-2 0.05116 28 2 N 1S 1.09527 29 2S 0.89563 30 2PX 0.28041 31 2PY 0.29166 32 2PZ 0.15890 33 3S 0.98977 34 3PX 0.58741 35 3PY 0.58476 36 3PZ 0.36996 37 4S 0.92531 38 4PX 0.37710 39 4PY 0.17625 40 4PZ 0.23903 41 5S 0.24023 42 5PX -0.00522 43 5PY 0.12400 44 5PZ 0.00185 45 6D 0 0.00183 46 6D+1 -0.00000 47 6D-1 0.00365 48 6D+2 0.00552 49 6D-2 0.00341 50 7D 0 0.00224 51 7D+1 0.00000 52 7D-1 0.02517 53 7D+2 0.00681 54 7D-2 0.02199 55 3 H 1S 0.23038 56 2S 0.35027 57 3S -0.06880 58 4PX 0.02372 59 4PY 0.03270 60 4PZ 0.00890 61 4 H 1S 0.21271 62 2S 0.53409 63 3S 0.54127 64 4PX 0.00395 65 4PY 0.00095 66 4PZ 0.00020 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.595182 -0.961312 0.385212 -0.292352 2 N -0.961312 8.041412 -0.045470 0.368306 3 H 0.385212 -0.045470 0.273007 -0.035574 4 H -0.292352 0.368306 -0.035574 1.252778 Mulliken charges: 1 1 N 0.273270 2 N -0.402937 3 H 0.422825 4 H -0.293158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.402937 2 N -0.402937 Electronic spatial extent (au): = 71.0469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5501 Y= 0.7232 Z= 0.0000 Tot= 2.6507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0198 YY= -13.9422 ZZ= -12.6961 XY= 4.2102 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4671 YY= 0.6105 ZZ= 1.8566 XY= 4.2102 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7149 YYY= -1.9747 ZZZ= 0.0000 XYY= 7.9483 XXY= -6.1397 XXZ= 0.0000 XZZ= 2.2174 YZZ= -1.6858 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6672 YYYY= -69.0163 ZZZZ= -12.4094 XXXY= 20.6948 XXXZ= -0.0000 YYYX= 22.3644 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -25.6662 XXZZ= -8.9560 YYZZ= -13.4013 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.8145 N-N= 3.217296266242D+01 E-N=-3.221836333870D+02 KE= 1.101821894154D+02 Symmetry A' KE= 1.067410162706D+02 Symmetry A" KE= 3.441173144756D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.481076 22.045638 2 O -14.432717 22.052406 3 O -1.143406 2.524300 4 O -0.784690 1.858359 5 O -0.499879 1.681590 6 O -0.496724 1.720587 7 O -0.491306 2.160264 8 O -0.213002 1.047952 9 V -0.091376 1.941131 10 V -0.068210 1.531419 11 V 0.008773 0.893125 12 V 0.039520 0.434072 13 V 0.075273 0.368261 14 V 0.100381 0.385872 15 V 0.122676 0.473848 16 V 0.151875 0.562776 17 V 0.161225 0.479031 18 V 0.184486 0.772281 19 V 0.235409 0.466871 20 V 0.322700 1.063962 21 V 0.397343 1.209954 22 V 0.574057 1.652574 23 V 0.665504 1.796468 24 V 0.708767 1.813009 25 V 0.766100 2.041411 26 V 0.780491 1.511709 27 V 0.790456 2.785419 28 V 0.796782 1.972585 29 V 0.800531 1.847859 30 V 0.876191 1.897650 31 V 0.912064 2.122990 32 V 0.929896 2.592952 33 V 0.941569 1.898806 34 V 1.099927 2.510633 35 V 1.156011 1.794432 36 V 1.193100 1.891863 37 V 1.328334 2.090498 38 V 1.474097 2.065756 39 V 1.505563 2.286207 40 V 1.671513 3.560427 41 V 1.698677 2.409263 42 V 1.928034 3.192728 43 V 1.967740 3.393758 44 V 2.101194 3.058870 45 V 2.133380 3.115550 46 V 2.549521 4.091000 47 V 2.676888 4.288289 48 V 3.259603 5.645150 49 V 3.627834 8.877297 50 V 3.646690 8.863854 51 V 3.923586 8.918964 52 V 3.951983 8.880629 53 V 4.286786 9.311225 54 V 4.394885 7.189111 55 V 4.448492 6.913517 56 V 4.514867 7.022932 57 V 4.573489 7.101315 58 V 4.632029 7.138804 59 V 4.720634 7.248056 60 V 4.819943 7.766473 61 V 4.869536 9.009403 62 V 5.142984 7.821359 63 V 5.171545 7.837550 64 V 6.064008 9.373134 65 V 35.162270 89.008182 66 V 35.969235 89.076929 Total kinetic energy from orbitals= 1.101821894154D+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 TS1 diazine formation Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= 836 too small for GESVD, short by 5844 words or 5844 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99955 -14.32988 2 N 1 S Val( 2S) 1.27651 -0.60869 3 N 1 S Ryd( 4S) 0.01364 0.63605 4 N 1 S Ryd( 3S) 0.00030 0.47329 5 N 1 S Ryd( 5S) 0.00001 35.00157 6 N 1 px Val( 2p) 1.34981 -0.31927 7 N 1 px Ryd( 4p) 0.00615 0.68705 8 N 1 px Ryd( 3p) 0.00032 0.42415 9 N 1 px Ryd( 5p) 0.00003 3.55648 10 N 1 py Val( 2p) 1.32465 -0.29740 11 N 1 py Ryd( 4p) 0.00898 0.84820 12 N 1 py Ryd( 3p) 0.00097 0.38900 13 N 1 py Ryd( 5p) 0.00010 4.39182 14 N 1 pz Val( 2p) 1.23284 -0.32553 15 N 1 pz Ryd( 4p) 0.00006 0.56524 16 N 1 pz Ryd( 3p) 0.00029 0.41036 17 N 1 pz Ryd( 5p) 0.00000 3.55777 18 N 1 dxy Ryd( 3d) 0.00230 2.45463 19 N 1 dxy Ryd( 4d) 0.00020 4.25894 20 N 1 dxz Ryd( 3d) 0.00000 2.27931 21 N 1 dxz Ryd( 4d) 0.00000 3.39059 22 N 1 dyz Ryd( 3d) 0.00056 2.45181 23 N 1 dyz Ryd( 4d) 0.00003 4.15781 24 N 1 dx2y2 Ryd( 3d) 0.00075 3.17338 25 N 1 dx2y2 Ryd( 4d) 0.00020 4.30333 26 N 1 dz2 Ryd( 3d) 0.00015 2.57158 27 N 1 dz2 Ryd( 4d) 0.00008 3.83977 28 N 2 S Cor( 1S) 1.99972 -14.22237 29 N 2 S Val( 2S) 1.61320 -0.63746 30 N 2 S Ryd( 4S) 0.01520 1.06392 31 N 2 S Ryd( 3S) 0.00035 0.63870 32 N 2 S Ryd( 5S) 0.00000 35.04969 33 N 2 px Val( 2p) 1.28045 -0.24175 34 N 2 px Ryd( 3p) 0.01383 0.44975 35 N 2 px Ryd( 4p) 0.00004 1.29013 36 N 2 px Ryd( 5p) 0.00003 2.95555 37 N 2 py Val( 2p) 1.25454 -0.18860 38 N 2 py Ryd( 3p) 0.00276 0.45276 39 N 2 py Ryd( 4p) 0.00037 1.70578 40 N 2 py Ryd( 5p) 0.00018 3.18687 41 N 2 pz Val( 2p) 0.76007 -0.22385 42 N 2 pz Ryd( 3p) 0.00111 0.43556 43 N 2 pz Ryd( 4p) 0.00000 1.28084 44 N 2 pz Ryd( 5p) 0.00004 2.94673 45 N 2 dxy Ryd( 3d) 0.00570 1.47262 46 N 2 dxy Ryd( 4d) 0.00022 4.45597 47 N 2 dxz Ryd( 3d) 0.00000 1.29385 48 N 2 dxz Ryd( 4d) 0.00000 4.31850 49 N 2 dyz Ryd( 3d) 0.00475 1.44465 50 N 2 dyz Ryd( 4d) 0.00000 4.42120 51 N 2 dx2y2 Ryd( 3d) 0.00484 2.12075 52 N 2 dx2y2 Ryd( 4d) 0.00005 4.64493 53 N 2 dz2 Ryd( 3d) 0.00169 1.56984 54 N 2 dz2 Ryd( 4d) 0.00003 4.42562 55 H 3 S Val( 1S) 0.48897 0.03186 56 H 3 S Ryd( 3S) 0.00259 1.53503 57 H 3 S Ryd( 2S) 0.00011 1.11243 58 H 3 px Ryd( 2p) 0.00256 1.69705 59 H 3 py Ryd( 2p) 0.00077 2.72606 60 H 3 pz Ryd( 2p) 0.00022 1.64352 61 H 4 S Val( 1S) 1.32492 -0.16875 62 H 4 S Ryd( 2S) 0.00088 0.45029 63 H 4 S Ryd( 3S) 0.00000 2.38625 64 H 4 px Ryd( 2p) 0.00120 1.78641 65 H 4 py Ryd( 2p) 0.00006 1.63410 66 H 4 pz Ryd( 2p) 0.00002 1.41824 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Population inversion found on atom H 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21851 1.99955 5.18382 0.03514 7.21851 N 2 0.04081 1.99972 4.90826 0.05120 6.95919 H 3 0.50478 0.00000 0.48897 0.00625 0.49522 H 4 -0.32708 0.00000 1.32492 0.00216 1.32708 ======================================================================= * Total * 0.00000 3.99927 11.90597 0.09476 16.00000 Natural Population -------------------------------------------------------- Core 3.99927 ( 99.9817% of 4) Valence 11.90597 ( 99.2165% of 12) Natural Minimal Basis 15.90524 ( 99.4078% of 16) Natural Rydberg Basis 0.09476 ( 0.5922% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.28)2p( 3.91)4S( 0.01)4p( 0.02) N 2 [core]2S( 1.61)2p( 3.30)3p( 0.02)4S( 0.02)3d( 0.02) H 3 1S( 0.49) H 4 1S( 1.32) 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 15.29456 0.70544 2 4 0 2 1 2 0.45 2(2) 1.90 15.20643 0.79357 2 5 0 1 3 3 0.41 3(3) 1.90 15.10940 0.89060 2 5 0 1 3 3 0.45 4(4) 1.90 15.20643 0.79357 2 5 0 1 3 3 0.41 5(5) 1.90 15.10940 0.89060 2 5 0 1 3 3 0.45 6(6) 1.90 15.20643 0.79357 2 5 0 1 3 3 0.41 7(7) 1.90 15.10940 0.89060 2 5 0 1 3 3 0.45 8(8) 1.90 15.20643 0.79357 2 5 0 1 3 3 0.41 9(9) 1.90 15.10940 0.89060 2 5 0 1 3 3 0.45 10(1) 1.80 15.29456 0.70544 2 4 0 2 1 2 0.45 11(2) 1.80 15.20643 0.79357 2 5 0 1 2 3 0.41 12(3) 1.80 15.10940 0.89060 2 5 0 1 2 3 0.45 13(4) 1.80 15.20643 0.79357 2 5 0 1 2 3 0.41 14(5) 1.80 15.10940 0.89060 2 5 0 1 2 3 0.45 15(6) 1.80 15.20643 0.79357 2 5 0 1 2 3 0.41 16(7) 1.80 15.10940 0.89060 2 5 0 1 2 3 0.45 17(8) 1.80 15.20643 0.79357 2 5 0 1 2 3 0.41 18(9) 1.80 15.10940 0.89060 2 5 0 1 2 3 0.45 19(1) 1.70 15.29456 0.70544 2 4 0 2 1 2 0.45 20(2) 1.70 15.20643 0.79357 2 5 0 1 1 3 0.41 21(3) 1.70 15.10940 0.89060 2 5 0 1 1 3 0.45 22(4) 1.70 15.20643 0.79357 2 5 0 1 1 3 0.41 23(5) 1.70 15.10940 0.89060 2 5 0 1 1 3 0.45 24(6) 1.70 15.20643 0.79357 2 5 0 1 1 3 0.41 25(7) 1.70 15.10940 0.89060 2 5 0 1 1 3 0.45 26(8) 1.70 15.20643 0.79357 2 5 0 1 1 3 0.41 27(9) 1.70 15.10940 0.89060 2 5 0 1 1 3 0.45 28(1) 1.60 15.29456 0.70544 2 4 0 2 1 2 0.45 29(2) 1.60 15.20643 0.79357 2 5 0 1 0 3 0.41 30(3) 1.60 15.10940 0.89060 2 5 0 1 0 3 0.45 31(4) 1.60 15.20643 0.79357 2 5 0 1 0 3 0.41 32(5) 1.60 15.10940 0.89060 2 5 0 1 0 3 0.45 33(6) 1.60 15.20643 0.79357 2 5 0 1 0 3 0.41 34(7) 1.60 15.10940 0.89060 2 5 0 1 0 3 0.45 35(8) 1.60 15.20643 0.79357 2 5 0 1 0 3 0.41 36(9) 1.60 15.10940 0.89060 2 5 0 1 0 3 0.45 37(1) 1.50 14.84839 1.15161 2 3 0 3 1 2 0.69 38(2) 1.50 14.84839 1.15161 2 3 0 3 1 2 0.69 39(1) 1.90 15.29456 0.70544 2 4 0 2 1 2 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99927 ( 99.982% of 4) Valence Lewis 11.29530 ( 94.127% of 12) ================== ============================ Total Lewis 15.29456 ( 95.591% of 16) ----------------------------------------------------- Valence non-Lewis 0.65596 ( 4.100% of 16) Rydberg non-Lewis 0.04948 ( 0.309% of 16) ================== ============================ Total non-Lewis 0.70544 ( 4.409% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99976) BD ( 1) N 1 - N 2 ( 61.70%) 0.7855* N 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9996 -0.0072 0.0153 0.0014 0.0000 0.0000 0.0005 -0.0014 -0.0214 -0.0052 0.0000 0.0000 0.0000 0.0000 ( 38.30%) 0.6189* N 2 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 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 0.9961 -0.0380 0.0005 -0.0068 0.0000 0.0000 0.0015 -0.0006 0.0788 0.0002 0.0000 0.0000 0.0000 0.0000 2. (1.99805) BD ( 2) N 1 - N 2 ( 53.43%) 0.7310* N 1 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) -0.0000 0.5465 -0.0452 0.0040 0.0007 -0.6914 0.0094 -0.0049 -0.0005 -0.4677 0.0416 -0.0008 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0186 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0071 -0.0064 -0.0049 ( 46.57%) 0.6824* N 2 s( 15.75%)p 5.32( 83.75%)d 0.03( 0.50%) 0.0000 0.3886 -0.0805 -0.0019 -0.0006 -0.7000 0.0136 -0.0036 0.0038 0.5881 -0.0369 -0.0012 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0486 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0459 -0.0053 -0.0223 -0.0045 3. (1.99848) BD ( 3) N 1 - N 2 ( 53.29%) 0.7300* N 1 s( 17.48%)p 4.72( 82.46%)d 0.00( 0.06%) -0.0001 0.4137 -0.0597 -0.0103 -0.0011 0.7124 -0.0063 0.0043 0.0009 -0.5622 0.0273 0.0127 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0096 -0.0044 -0.0062 ( 46.71%) 0.6835* N 2 s( 19.22%)p 4.18( 80.28%)d 0.03( 0.49%) 0.0000 0.4326 -0.0708 0.0083 -0.0000 0.7092 -0.0150 0.0024 -0.0030 0.5465 -0.0308 0.0041 0.0023 0.0000 0.0000 0.0000 0.0000 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0438 -0.0049 -0.0253 -0.0023 4. (1.99318) BD ( 1) N 1 - H 3 ( 76.97%) 0.8773* N 1 s( 52.98%)p 0.89( 47.00%)d 0.00( 0.02%) -0.0001 0.7262 0.0487 0.0024 -0.0000 0.1151 0.0013 0.0051 -0.0003 0.6755 0.0132 -0.0115 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0014 -0.0059 0.0013 ( 23.03%) 0.4799* H 3 s( 99.85%)p 0.00( 0.15%) 0.9991 0.0166 0.0003 0.0114 -0.0371 0.0000 5. (1.99955) CR ( 1) N 1 s(100.00%) 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 0.0000 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 6. (1.99972) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 7. (1.97982) LP ( 1) N 2 s( 65.98%)p 0.51( 33.93%)d 0.00( 0.09%) -0.0005 0.8116 0.0338 -0.0022 0.0001 -0.0425 -0.0013 0.0000 -0.0001 -0.5807 -0.0147 0.0067 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0005 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0002 0.0176 -0.0008 8. (1.32601) LP ( 1) H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 0.0286 0.0014 0.0000 9. (0.01513) RY*( 1) N 1 s( 26.00%)p 2.17( 56.41%)d 0.68( 17.59%) -0.0000 0.0154 0.5058 -0.0613 0.0094 0.0189 0.6141 -0.1340 0.0359 -0.0578 -0.3309 -0.2326 0.0211 0.0000 0.0000 0.0000 0.0000 0.3955 -0.0567 0.0000 0.0000 0.0000 0.0000 -0.1084 0.0602 0.0294 0.0056 10. (0.00662) RY*( 2) N 1 s( 6.88%)p12.33( 84.80%)d 1.21( 8.32%) 0.0000 0.0416 0.2554 0.0039 -0.0428 -0.0168 -0.4338 0.1188 -0.0237 -0.0432 -0.8017 -0.0161 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.2769 0.0445 -0.0000 -0.0000 -0.0000 -0.0000 0.0303 -0.0043 -0.0555 0.0225 11. (0.00004) RY*( 3) N 1 s( 34.88%)p 0.75( 26.31%)d 1.11( 38.81%) 12. (0.00001) RY*( 4) N 1 s( 41.78%)p 0.94( 39.27%)d 0.45( 18.94%) 13. (0.00000) RY*( 5) N 1 s( 0.96%)p99.99( 99.03%)d 0.02( 0.02%) 14. (0.00000) RY*( 6) N 1 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 15. (0.00000) RY*( 7) N 1 s( 86.95%)p 0.07( 6.12%)d 0.08( 6.93%) 16. (0.00000) RY*( 8) N 1 s( 0.04%)p99.99( 58.70%)d99.99( 41.26%) 17. (0.00000) RY*( 9) N 1 s( 0.15%)p99.99( 99.63%)d 1.55( 0.23%) 18. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(13) N 1 s( 2.13%)p10.41( 22.20%)d35.47( 75.66%) 22. (0.00000) RY*(14) N 1 s( 0.04%)p 8.46( 0.37%)d99.99( 99.59%) 23. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 26. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(19) N 1 s( 99.29%)p 0.00( 0.43%)d 0.00( 0.28%) 28. (0.00000) RY*(20) N 1 s( 0.06%)p 6.20( 0.35%)d99.99( 99.59%) 29. (0.00000) RY*(21) N 1 s( 0.30%)p23.52( 7.03%)d99.99( 92.67%) 30. (0.00000) RY*(22) N 1 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 31. (0.01663) RY*( 1) N 2 s( 0.56%)p99.99( 97.77%)d 2.95( 1.66%) 0.0000 -0.0006 0.0570 -0.0485 -0.0065 -0.0224 -0.9877 -0.0196 -0.0098 0.0067 0.0031 0.0218 -0.0269 -0.0000 -0.0000 -0.0000 -0.0000 0.0376 0.1163 -0.0000 -0.0000 -0.0000 -0.0000 -0.0250 -0.0022 0.0299 -0.0139 32. (0.00384) RY*( 2) N 2 s( 85.10%)p 0.17( 14.43%)d 0.01( 0.47%) -0.0000 0.0431 0.9024 0.1861 -0.0152 -0.0054 0.0419 0.0059 -0.0140 0.1074 0.2174 -0.2608 -0.1244 0.0000 0.0000 0.0000 0.0000 0.0025 0.0019 0.0000 0.0000 0.0000 0.0000 0.0389 0.0462 0.0250 0.0198 33. (0.00020) RY*( 3) N 2 s( 11.36%)p 5.85( 66.49%)d 1.95( 22.15%) 0.0000 -0.0345 0.1825 0.2813 0.0005 -0.0008 0.0091 0.0007 -0.0090 -0.0385 -0.7589 0.2025 -0.2150 -0.0000 -0.0000 -0.0000 -0.0000 -0.0034 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.4189 0.0183 -0.2136 -0.0019 34. (0.00000) RY*( 4) N 2 s( 93.59%)p 0.05( 4.75%)d 0.02( 1.66%) 35. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 6) N 2 s( 0.02%)p99.99( 99.97%)d 0.06( 0.00%) 37. (0.00000) RY*( 7) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 38. (0.00001) RY*( 8) N 2 s( 4.35%)p21.74( 94.55%)d 0.25( 1.10%) 39. (0.00000) RY*( 9) N 2 s( 3.23%)p29.62( 95.72%)d 0.33( 1.05%) 40. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 0.61%)d99.99( 99.38%) 44. (0.00000) RY*(14) N 2 s( 0.01%)p99.99( 1.34%)d99.99( 98.64%) 45. (0.00000) RY*(15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.62%)d99.99( 99.38%) 48. (0.00000) RY*(18) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(19) N 2 s( 0.50%)p43.89( 21.97%)d99.99( 77.53%) 50. (0.00000) RY*(20) N 2 s( 0.23%)p 0.09( 0.02%)d99.99( 99.75%) 51. (0.00000) RY*(21) N 2 s( 0.06%)p71.93( 4.37%)d99.99( 95.57%) 52. (0.00000) RY*(22) N 2 s( 0.03%)p 0.90( 0.03%)d99.99( 99.94%) 53. (0.00488) RY*( 1) H 3 s( 49.22%)p 1.03( 50.78%) -0.0240 0.7012 -0.0014 0.7029 -0.1169 0.0000 54. (0.00066) RY*( 2) H 3 s( 48.31%)p 1.07( 51.69%) 0.0082 0.6936 0.0445 -0.6355 0.3362 -0.0000 55. (0.00022) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 56. (0.00015) RY*( 4) H 3 s( 72.77%)p 0.37( 27.23%) 0.0173 -0.1115 0.8455 0.1941 0.4844 0.0000 57. (0.00002) RY*( 5) H 3 s( 29.85%)p 2.35( 70.15%) 58. (0.00104) RY*( 1) H 4 s( 84.92%)p 0.18( 15.08%) -0.0090 0.9215 -0.0001 0.3250 -0.2125 0.0000 59. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 60. (0.00000) RY*( 3) H 4 s( 10.10%)p 8.90( 89.90%) 61. (0.00001) RY*( 4) H 4 s( 5.06%)p18.77( 94.94%) 62. (0.00000) RY*( 5) H 4 s(100.00%) 63. (0.00000) BD*( 1) N 1 - N 2 ( 38.30%) 0.6189* N 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) ( 61.70%) -0.7855* N 2 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 64. (0.26735) BD*( 2) N 1 - N 2 ( 46.57%) 0.6824* N 1 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5465 0.0452 -0.0040 -0.0007 0.6914 -0.0094 0.0049 0.0005 0.4677 -0.0416 0.0008 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0186 -0.0052 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 0.0071 0.0064 0.0049 ( 53.43%) -0.7310* N 2 s( 15.75%)p 5.32( 83.75%)d 0.03( 0.50%) -0.0000 -0.3886 0.0805 0.0019 0.0006 0.7000 -0.0136 0.0036 -0.0038 -0.5881 0.0369 0.0012 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0486 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0459 0.0053 0.0223 0.0045 65. (0.34935) BD*( 3) N 1 - N 2 ( 46.71%) 0.6835* N 1 s( 17.48%)p 4.72( 82.46%)d 0.00( 0.06%) 0.0001 -0.4137 0.0597 0.0103 0.0011 -0.7124 0.0063 -0.0043 -0.0009 0.5622 -0.0273 -0.0127 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.0105 0.0096 0.0044 0.0062 ( 53.29%) -0.7300* N 2 s( 19.22%)p 4.18( 80.28%)d 0.03( 0.49%) -0.0000 -0.4326 0.0708 -0.0083 0.0000 -0.7092 0.0150 -0.0024 0.0030 -0.5465 0.0308 -0.0041 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0485 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0438 0.0049 0.0253 0.0023 66. (0.03926) BD*( 1) N 1 - H 3 ( 23.03%) 0.4799* N 1 s( 52.98%)p 0.89( 47.00%)d 0.00( 0.02%) 0.0001 -0.7262 -0.0487 -0.0024 0.0000 -0.1151 -0.0013 -0.0051 0.0003 -0.6755 -0.0132 0.0115 0.0076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0124 -0.0014 0.0059 -0.0013 ( 76.97%) -0.8773* H 3 s( 99.85%)p 0.00( 0.15%) -0.9991 -0.0166 -0.0003 -0.0114 0.0371 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 90.0 211.9 58.1 90.0 141.0 51.0 3. BD ( 3) N 1 - N 2 90.0 270.0 90.0 323.5 53.5 90.0 37.0 53.0 4. BD ( 1) N 1 - H 3 90.0 87.7 90.0 79.7 8.0 -- -- -- 7. LP ( 1) N 2 -- -- 90.0 265.8 -- -- -- -- 64. BD*( 2) N 1 - N 2 90.0 270.0 90.0 211.9 58.1 90.0 141.0 51.0 65. BD*( 3) N 1 - N 2 90.0 270.0 90.0 323.5 53.5 90.0 37.0 53.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 2. BD ( 2) N 1 - N 2 / 53. RY*( 1) H 3 0.52 2.50 0.032 2. BD ( 2) N 1 - N 2 / 64. BD*( 2) N 1 - N 2 0.92 1.24 0.032 2. BD ( 2) N 1 - N 2 / 66. BD*( 1) N 1 - H 3 2.23 1.20 0.047 3. BD ( 3) N 1 - N 2 / 54. RY*( 2) H 3 0.89 2.61 0.043 4. BD ( 1) N 1 - H 3 / 32. RY*( 2) N 2 5.01 2.06 0.091 4. BD ( 1) N 1 - H 3 / 65. BD*( 3) N 1 - N 2 2.53 1.21 0.054 5. CR ( 1) N 1 / 32. RY*( 2) N 2 1.51 15.53 0.137 5. CR ( 1) N 1 / 33. RY*( 3) N 2 1.73 15.12 0.144 5. CR ( 1) N 1 / 53. RY*( 1) H 3 0.80 15.95 0.101 5. CR ( 1) N 1 / 65. BD*( 3) N 1 - N 2 0.57 14.69 0.090 6. CR ( 1) N 2 / 9. RY*( 1) N 1 1.30 15.00 0.125 6. CR ( 1) N 2 / 10. RY*( 2) N 1 2.74 15.16 0.182 6. CR ( 1) N 2 / 66. BD*( 1) N 1 - H 3 2.76 14.55 0.181 7. LP ( 1) N 2 / 9. RY*( 1) N 1 2.83 1.41 0.057 7. LP ( 1) N 2 / 10. RY*( 2) N 1 5.76 1.58 0.085 7. LP ( 1) N 2 / 66. BD*( 1) N 1 - H 3 10.00 0.96 0.088 64. BD*( 2) N 1 - N 2 / 10. RY*( 2) N 1 2.50 0.57 0.091 64. BD*( 2) N 1 - N 2 / 11. RY*( 3) N 1 5.06 1.77 0.231 64. BD*( 2) N 1 - N 2 / 15. RY*( 7) N 1 1.91 0.41 0.068 64. BD*( 2) N 1 - N 2 / 16. RY*( 8) N 1 1.20 1.41 0.100 64. BD*( 2) N 1 - N 2 / 31. RY*( 1) N 2 11.38 0.12 0.089 64. BD*( 2) N 1 - N 2 / 32. RY*( 2) N 2 3.62 0.84 0.134 64. BD*( 2) N 1 - N 2 / 33. RY*( 3) N 2 9.86 0.43 0.159 64. BD*( 2) N 1 - N 2 / 37. RY*( 7) N 2 1.06 34.70 0.468 64. BD*( 2) N 1 - N 2 / 49. RY*( 19) N 2 0.83 1.47 0.085 64. BD*( 2) N 1 - N 2 / 53. RY*( 1) H 3 0.83 1.26 0.078 65. BD*( 3) N 1 - N 2 / 9. RY*( 1) N 1 7.49 0.42 0.117 65. BD*( 3) N 1 - N 2 / 11. RY*( 3) N 1 6.07 1.77 0.221 65. BD*( 3) N 1 - N 2 / 12. RY*( 4) N 1 1.47 0.71 0.069 65. BD*( 3) N 1 - N 2 / 15. RY*( 7) N 1 1.90 0.41 0.060 65. BD*( 3) N 1 - N 2 / 16. RY*( 8) N 1 1.12 1.41 0.085 65. BD*( 3) N 1 - N 2 / 31. RY*( 1) N 2 10.92 0.13 0.078 65. BD*( 3) N 1 - N 2 / 32. RY*( 2) N 2 5.37 0.85 0.143 65. BD*( 3) N 1 - N 2 / 33. RY*( 3) N 2 12.95 0.44 0.160 65. BD*( 3) N 1 - N 2 / 34. RY*( 4) N 2 0.95 0.57 0.050 65. BD*( 3) N 1 - N 2 / 37. RY*( 7) N 2 1.34 34.71 0.461 65. BD*( 3) N 1 - N 2 / 43. RY*( 13) N 2 0.51 1.12 0.051 65. BD*( 3) N 1 - N 2 / 49. RY*( 19) N 2 1.06 1.47 0.084 65. BD*( 3) N 1 - N 2 / 54. RY*( 2) H 3 1.13 1.40 0.085 from unit 1 to unit 2 2. BD ( 2) N 1 - N 2 / 8. LP ( 1) H 4 2.04 0.71 0.058 2. BD ( 2) N 1 - N 2 / 58. RY*( 1) H 4 0.07 1.51 0.009 3. BD ( 3) N 1 - N 2 / 8. LP ( 1) H 4 0.08 0.69 0.011 3. BD ( 3) N 1 - N 2 / 58. RY*( 1) H 4 0.36 1.48 0.021 4. BD ( 1) N 1 - H 3 / 8. LP ( 1) H 4 4.29 0.69 0.083 4. BD ( 1) N 1 - H 3 / 58. RY*( 1) H 4 0.21 1.49 0.016 5. CR ( 1) N 1 / 8. LP ( 1) H 4 0.20 14.16 0.083 7. LP ( 1) N 2 / 8. LP ( 1) H 4 0.08 0.47 0.010 64. BD*( 2) N 1 - N 2 / 61. RY*( 4) H 4 0.08 1.22 0.024 65. BD*( 3) N 1 - N 2 / 58. RY*( 1) H 4 0.81 0.27 0.032 65. BD*( 3) N 1 - N 2 / 61. RY*( 4) H 4 0.14 1.22 0.028 from unit 2 to unit 1 8. LP ( 1) H 4 / 9. RY*( 1) N 1 0.41 0.94 0.021 8. LP ( 1) H 4 / 10. RY*( 2) N 1 0.28 1.11 0.019 8. LP ( 1) H 4 / 14. RY*( 6) N 1 0.08 3.75 0.019 8. LP ( 1) H 4 / 21. RY*( 13) N 1 0.07 2.22 0.014 8. LP ( 1) H 4 / 29. RY*( 21) N 1 0.09 2.38 0.016 8. LP ( 1) H 4 / 34. RY*( 4) N 2 0.14 1.09 0.014 8. LP ( 1) H 4 / 43. RY*( 13) N 2 0.19 1.65 0.019 8. LP ( 1) H 4 / 53. RY*( 1) H 3 0.72 1.79 0.039 8. LP ( 1) H 4 / 56. RY*( 4) H 3 0.08 1.71 0.013 8. LP ( 1) H 4 / 64. BD*( 2) N 1 - N 2 4.54 0.53 0.049 8. LP ( 1) H 4 / 65. BD*( 3) N 1 - N 2 10.40 0.53 0.072 8. LP ( 1) H 4 / 66. BD*( 1) N 1 - H 3 4.38 0.49 0.050 within unit 2 8. LP ( 1) H 4 / 58. RY*( 1) H 4 1.14 0.80 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HN2) 1. BD ( 1) N 1 - N 2 1.99976 -0.49647 2. BD ( 2) N 1 - N 2 1.99805 -0.87570 8(r),66(g),64(g),53(v),58(r) 3. BD ( 3) N 1 - N 2 1.99848 -0.85343 54(v),58(r),8(r) 4. BD ( 1) N 1 - H 3 1.99318 -0.85650 8(r),32(v),65(g),58(r) 5. CR ( 1) N 1 1.99955 -14.33023 33(v),32(v),53(v),65(g),8(r) 6. CR ( 1) N 2 1.99972 -14.22351 66(v),10(v),9(v),8(r) 7. LP ( 1) N 2 1.97982 -0.63942 66(v),10(v),9(v),8(r) 9. RY*( 1) N 1 0.01513 0.77341 10. RY*( 2) N 1 0.00662 0.93728 11. RY*( 3) N 1 0.00004 2.12820 12. RY*( 4) N 1 0.00001 1.06852 13. RY*( 5) N 1 0.00000 0.36068 14. RY*( 6) N 1 0.00000 3.58238 15. RY*( 7) N 1 0.00000 0.77176 16. RY*( 8) N 1 0.00000 1.77066 17. RY*( 9) N 1 0.00000 4.32515 18. RY*( 10) N 1 0.00000 0.56453 19. RY*( 11) N 1 0.00000 0.41013 20. RY*( 12) N 1 0.00000 3.55776 21. RY*( 13) N 1 0.00000 2.05349 22. RY*( 14) N 1 0.00000 4.32872 23. RY*( 15) N 1 0.00000 2.27931 24. RY*( 16) N 1 0.00000 3.39059 25. RY*( 17) N 1 0.00000 2.44995 26. RY*( 18) N 1 0.00000 4.15786 27. RY*( 19) N 1 0.00000 34.47547 28. RY*( 20) N 1 0.00000 4.35803 29. RY*( 21) N 1 0.00000 2.20819 30. RY*( 22) N 1 0.00000 3.85075 31. RY*( 1) N 2 0.01663 0.48677 32. RY*( 2) N 2 0.00384 1.20220 33. RY*( 3) N 2 0.00020 0.79286 34. RY*( 4) N 2 0.00000 0.92430 35. RY*( 5) N 2 0.00000 1.30476 36. RY*( 6) N 2 0.00000 2.95570 37. RY*( 7) N 2 0.00000 35.06353 38. RY*( 8) N 2 0.00001 1.44228 39. RY*( 9) N 2 0.00000 3.03982 40. RY*( 10) N 2 0.00000 0.42977 41. RY*( 11) N 2 0.00000 1.28082 42. RY*( 12) N 2 0.00000 2.94669 43. RY*( 13) N 2 0.00000 1.47976 44. RY*( 14) N 2 0.00000 4.40189 45. RY*( 15) N 2 0.00000 1.29386 46. RY*( 16) N 2 0.00000 4.31850 47. RY*( 17) N 2 0.00000 1.44444 48. RY*( 18) N 2 0.00000 4.42120 49. RY*( 19) N 2 0.00000 1.83030 50. RY*( 20) N 2 0.00000 4.64267 51. RY*( 21) N 2 0.00000 1.45007 52. RY*( 22) N 2 0.00000 4.42165 53. RY*( 1) H 3 0.00488 1.62035 54. RY*( 2) H 3 0.00066 1.75747 55. RY*( 3) H 3 0.00022 1.64352 56. RY*( 4) H 3 0.00015 1.54635 57. RY*( 5) H 3 0.00002 2.12775 63. BD*( 1) N 1 - N 2 0.00000 -0.04409 64. BD*( 2) N 1 - N 2 0.26735 0.36313 65(g),66(g),13(g),31(g) 33(g),11(g),32(g),10(g) 15(g),16(g),37(g),49(g) 53(v),8(r),61(r) 65. BD*( 3) N 1 - N 2 0.34935 0.35717 64(g),66(g),33(g),31(g),9(g) 11(g),32(g),8(r),15(g),12(g) 37(g),13(g),54(v),16(g) 49(g),34(g),58(r),43(g) 61(r) 66. BD*( 1) N 1 - H 3 0.03926 0.32448 ------------------------------- Total Lewis 13.96856 ( 95.1996%) Valence non-Lewis 0.65596 ( 4.4705%) Rydberg non-Lewis 0.04840 ( 0.3298%) ------------------------------- Total unit 1 14.67291 (100.0000%) Charge unit 1 0.32709 Molecular unit 2 (H) 8. LP ( 1) H 4 1.32601 -0.16831 65(r),66(r),64(r),58(g) 53(r),9(r),10(r),43(r),34(r) 29(r),56(r),14(r),21(r) 58. RY*( 1) H 4 0.00104 0.63115 59. RY*( 2) H 4 0.00002 1.41824 60. RY*( 3) H 4 0.00000 1.65872 61. RY*( 4) H 4 0.00001 1.58045 62. RY*( 5) H 4 0.00000 2.38631 ------------------------------- Total Lewis 1.32601 ( 99.9189%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00108 ( 0.0811%) ------------------------------- Total unit 2 1.32708 (100.0000%) Charge unit 2 -0.32708 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 TS1 di azine formation\\0,1\N\N,1,1.131847\H,1,1.011708481,2,177.7377855\H,1, 1.773761328,2,123.408147,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-110.5549454\RMSD=1.477e-09\Dipole=1.0032917,0.,-0.2845119\Quadrup ole=-1.83423,1.3803239,0.4539062,0.,-3.1301618,0.\PG=CS [SG(H2N2)]\\@ The archive entry for this job was punched. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:41:28 2026.