Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395647/Gau-82058.inp" -scrdir="/scratch/webmo-1704971/395647/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82059. 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; -------------------------------------------- H4N2 hydrazine conformer lone pairs at 60 C2 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.43572 B2 1.01334 B3 1.01675 B4 1.01334 B5 1.01675 A1 107.71506 A2 112.26851 A3 107.71506 A4 112.26851 D1 118.93628 D2 150.3493 D3 -90.71442 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 1.435720 3 1 0 0.965293 0.000000 1.744064 4 1 0 -0.455251 0.823453 1.821015 5 1 0 -0.838895 -0.477541 -0.308344 6 1 0 -0.011732 0.940846 -0.385295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435720 0.000000 3 H 1.993377 1.013345 0.000000 4 H 2.049737 1.016750 1.643759 0.000000 5 H 1.013345 1.993377 2.774080 2.524666 0.000000 6 H 1.016750 2.049737 2.524666 2.253507 1.643759 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.717860 -0.073948 2 7 0 -0.000000 -0.717860 -0.073948 3 1 0 0.933159 -1.026204 -0.320941 4 1 0 -0.229396 -1.103155 0.838579 5 1 0 -0.933159 1.026204 -0.320941 6 1 0 0.229396 1.103155 0.838579 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8209356 24.2166207 24.2157001 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 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 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 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4773120851 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 78 RedAO= T EigKep= 4.22D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 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) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912826277 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32373 -14.32360 -0.95210 -0.75581 -0.50893 Alpha occ. eigenvalues -- -0.49515 -0.45982 -0.26417 -0.25821 Alpha virt. eigenvalues -- 0.01464 0.03224 0.07582 0.08643 0.12255 Alpha virt. eigenvalues -- 0.12704 0.13613 0.14576 0.16775 0.20896 Alpha virt. eigenvalues -- 0.21838 0.23180 0.23869 0.49299 0.52851 Alpha virt. eigenvalues -- 0.56778 0.59256 0.68114 0.69730 0.71937 Alpha virt. eigenvalues -- 0.74890 0.75223 0.76184 0.86213 0.86810 Alpha virt. eigenvalues -- 0.90569 1.02231 1.22941 1.27240 1.31224 Alpha virt. eigenvalues -- 1.38959 1.41880 1.50665 1.61370 1.63752 Alpha virt. eigenvalues -- 1.67904 1.79111 1.85012 1.92880 2.06947 Alpha virt. eigenvalues -- 2.12357 2.22132 2.35850 2.41851 2.42612 Alpha virt. eigenvalues -- 2.52559 2.54476 2.58917 2.74287 2.80155 Alpha virt. eigenvalues -- 2.80476 3.72730 4.02049 4.10832 4.50614 Alpha virt. eigenvalues -- 4.74281 4.76480 4.89058 4.90348 4.95588 Alpha virt. eigenvalues -- 4.99036 5.04114 5.13847 5.16033 5.20650 Alpha virt. eigenvalues -- 5.24190 5.37656 35.50615 35.61454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32373 -14.32360 -0.95210 -0.75581 -0.50893 1 1 N 1S 0.39415 0.39415 -0.08246 -0.07548 0.00612 2 2S 0.32932 0.32938 -0.12946 -0.11917 0.01003 3 2PX -0.00050 -0.00055 -0.01470 -0.03536 0.03783 4 2PY -0.00079 -0.00057 -0.03812 0.05116 0.09538 5 2PZ 0.00056 0.00064 0.01809 0.02628 0.13364 6 3S 0.01083 0.01090 0.35612 0.33628 -0.03245 7 3PX -0.00069 -0.00044 -0.02082 -0.05157 0.05243 8 3PY 0.00065 0.00079 -0.06661 0.06997 0.14236 9 3PZ 0.00069 0.00028 0.02609 0.03767 0.19145 10 4S -0.00070 -0.00895 0.20446 0.23874 -0.02676 11 4PX -0.00089 -0.00035 -0.00341 -0.02138 0.01887 12 4PY 0.00137 0.00392 -0.02845 0.03363 0.08291 13 4PZ 0.00088 -0.00005 0.00992 0.01697 0.11817 14 5S -0.00210 0.01410 0.02475 0.05639 0.01652 15 5PX 0.00102 0.00007 -0.00929 -0.00489 -0.00870 16 5PY -0.00082 -0.00479 0.00817 -0.00349 0.00015 17 5PZ -0.00064 -0.00004 0.00469 0.01040 0.00942 18 6D 0 -0.00011 0.00000 -0.00246 0.00229 0.00898 19 6D+1 0.00011 0.00016 0.00189 0.00263 0.00019 20 6D-1 0.00008 0.00005 0.00055 0.00255 0.00103 21 6D+2 -0.00018 0.00001 -0.00411 0.00458 0.00221 22 6D-2 -0.00005 -0.00008 -0.00081 -0.00119 0.00123 23 7D 0 0.00073 0.00029 -0.00675 0.00279 0.01531 24 7D+1 0.00077 0.00018 -0.00130 -0.00094 -0.00334 25 7D-1 0.00045 0.00040 -0.00313 0.00497 -0.00722 26 7D+2 0.00118 0.00069 -0.01213 0.00580 0.00722 27 7D-2 -0.00043 -0.00015 0.00066 -0.00118 -0.00374 28 2 N 1S 0.39415 -0.39415 -0.08246 0.07548 0.00612 29 2S 0.32932 -0.32938 -0.12946 0.11917 0.01003 30 2PX 0.00050 -0.00055 0.01470 -0.03536 -0.03783 31 2PY 0.00079 -0.00057 0.03812 0.05116 -0.09538 32 2PZ 0.00056 -0.00064 0.01809 -0.02628 0.13364 33 3S 0.01083 -0.01090 0.35612 -0.33628 -0.03245 34 3PX 0.00069 -0.00044 0.02082 -0.05157 -0.05243 35 3PY -0.00065 0.00079 0.06661 0.06997 -0.14236 36 3PZ 0.00069 -0.00028 0.02609 -0.03767 0.19145 37 4S -0.00070 0.00895 0.20446 -0.23874 -0.02676 38 4PX 0.00089 -0.00035 0.00341 -0.02138 -0.01887 39 4PY -0.00137 0.00392 0.02845 0.03363 -0.08291 40 4PZ 0.00088 0.00005 0.00992 -0.01697 0.11817 41 5S -0.00210 -0.01410 0.02475 -0.05639 0.01652 42 5PX -0.00102 0.00007 0.00929 -0.00489 0.00870 43 5PY 0.00082 -0.00479 -0.00817 -0.00349 -0.00015 44 5PZ -0.00064 0.00004 0.00469 -0.01040 0.00942 45 6D 0 -0.00011 -0.00000 -0.00246 -0.00229 0.00898 46 6D+1 -0.00011 0.00016 -0.00189 0.00263 -0.00019 47 6D-1 -0.00008 0.00005 -0.00055 0.00255 -0.00103 48 6D+2 -0.00018 -0.00001 -0.00411 -0.00458 0.00221 49 6D-2 -0.00005 0.00008 -0.00081 0.00119 0.00123 50 7D 0 0.00073 -0.00029 -0.00675 -0.00279 0.01531 51 7D+1 -0.00077 0.00018 0.00130 -0.00094 0.00334 52 7D-1 -0.00045 0.00040 0.00313 0.00497 0.00722 53 7D+2 0.00118 -0.00069 -0.01213 -0.00580 0.00722 54 7D-2 -0.00043 0.00015 0.00066 0.00118 -0.00374 55 3 H 1S -0.00015 0.00003 0.05557 -0.08734 -0.03687 56 2S -0.00309 0.00116 0.05969 -0.09524 -0.05441 57 3S 0.00227 -0.00008 -0.01827 0.00752 -0.02700 58 4PX 0.00150 -0.00112 -0.01321 0.01720 0.00680 59 4PY -0.00033 0.00027 0.00565 -0.00316 -0.00815 60 4PZ -0.00042 0.00032 0.00484 -0.00647 0.00645 61 4 H 1S -0.00010 0.00004 0.05626 -0.08356 0.12430 62 2S -0.00339 0.00084 0.06047 -0.09128 0.16699 63 3S 0.00241 -0.00005 -0.01724 0.00804 0.04500 64 4PX -0.00039 0.00029 0.00451 -0.00630 0.00389 65 4PY -0.00065 0.00018 0.00743 -0.00503 0.00481 66 4PZ 0.00147 -0.00105 -0.01297 0.01600 -0.01616 67 5 H 1S -0.00015 -0.00003 0.05557 0.08734 -0.03687 68 2S -0.00309 -0.00116 0.05969 0.09524 -0.05441 69 3S 0.00227 0.00008 -0.01827 -0.00752 -0.02700 70 4PX -0.00150 -0.00112 0.01321 0.01720 -0.00680 71 4PY 0.00033 0.00027 -0.00565 -0.00316 0.00815 72 4PZ -0.00042 -0.00032 0.00484 0.00647 0.00645 73 6 H 1S -0.00010 -0.00004 0.05626 0.08356 0.12430 74 2S -0.00339 -0.00084 0.06047 0.09128 0.16699 75 3S 0.00241 0.00005 -0.01724 -0.00804 0.04500 76 4PX 0.00039 0.00029 -0.00451 -0.00630 -0.00389 77 4PY 0.00065 0.00018 -0.00743 -0.00503 -0.00481 78 4PZ 0.00147 0.00105 -0.01297 -0.01600 -0.01616 6 7 8 9 10 O O O O V Eigenvalues -- -0.49515 -0.45982 -0.26417 -0.25821 0.01464 1 1 N 1S -0.01047 -0.00172 0.02903 -0.02009 0.02778 2 2S -0.01676 -0.00254 0.04699 -0.03239 0.04479 3 2PX 0.14235 -0.08402 -0.09012 0.15221 0.01836 4 2PY 0.01133 0.15326 -0.02463 0.07349 -0.04664 5 2PZ 0.07413 -0.05267 0.16011 -0.09430 -0.04311 6 3S 0.04886 0.00467 -0.14001 0.09275 -0.11212 7 3PX 0.20306 -0.11642 -0.13218 0.21540 0.04212 8 3PY 0.01625 0.22832 -0.03404 0.11273 -0.06879 9 3PZ 0.10282 -0.07471 0.22641 -0.13930 -0.07780 10 4S 0.05183 0.01319 -0.20757 0.15940 -0.64713 11 4PX 0.13166 -0.07364 -0.15122 0.20407 0.03036 12 4PY 0.01070 0.15574 -0.04504 0.09932 -0.14731 13 4PZ 0.05279 -0.04954 0.20781 -0.15490 -0.14688 14 5S -0.12704 0.00453 0.46893 -0.01795 1.55165 15 5PX 0.01807 -0.01196 -0.06370 0.09886 -0.47897 16 5PY 0.03247 0.01137 -0.14455 0.03352 0.22060 17 5PZ -0.00008 -0.00297 0.10417 -0.05352 0.35604 18 6D 0 0.00676 -0.00018 0.00414 0.00299 0.00176 19 6D+1 0.00061 0.00165 -0.00219 0.00197 0.00062 20 6D-1 0.00421 0.00242 0.00458 0.00518 0.00113 21 6D+2 -0.00447 0.01039 -0.00087 -0.00262 0.00248 22 6D-2 -0.00112 -0.00509 0.00436 0.00348 0.00044 23 7D 0 0.00748 0.00205 0.00617 -0.00120 -0.01268 24 7D+1 0.00532 -0.00016 -0.01445 0.01662 -0.01178 25 7D-1 0.00368 0.01374 0.00980 0.01677 -0.00963 26 7D+2 -0.00600 0.01867 0.00421 -0.00438 -0.00844 27 7D-2 -0.01400 -0.01344 0.01363 0.00651 0.01144 28 2 N 1S 0.01047 -0.00172 -0.02903 -0.02009 0.02778 29 2S 0.01676 -0.00254 -0.04699 -0.03239 0.04479 30 2PX 0.14235 0.08402 -0.09012 -0.15221 -0.01836 31 2PY 0.01133 -0.15326 -0.02463 -0.07349 0.04664 32 2PZ -0.07413 -0.05267 -0.16011 -0.09430 -0.04311 33 3S -0.04886 0.00467 0.14001 0.09275 -0.11212 34 3PX 0.20306 0.11642 -0.13218 -0.21540 -0.04212 35 3PY 0.01625 -0.22832 -0.03404 -0.11273 0.06879 36 3PZ -0.10282 -0.07471 -0.22641 -0.13930 -0.07780 37 4S -0.05183 0.01319 0.20757 0.15940 -0.64713 38 4PX 0.13166 0.07364 -0.15122 -0.20407 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0.00238 -0.00004 -0.00017 76 4PX -0.00000 -0.00002 -0.00004 0.00000 -0.00000 77 4PY -0.00000 -0.00008 -0.00017 -0.00000 0.00000 78 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 66 67 68 69 70 66 4PZ 0.00198 67 5 H 1S -0.00000 0.08437 68 2S -0.00001 0.07899 0.15100 69 3S -0.00002 0.00824 0.02562 0.02846 70 4PX -0.00000 0.00000 0.00000 0.00000 0.00213 71 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 72 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S -0.00000 -0.00004 -0.00156 -0.00444 -0.00004 74 2S 0.00000 -0.00158 -0.00976 -0.01723 -0.00047 75 3S 0.00000 -0.00444 -0.01618 -0.00885 -0.00040 76 4PX 0.00000 0.00012 0.00074 -0.00016 0.00003 77 4PY 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 78 4PZ 0.00000 -0.00003 -0.00037 -0.00028 0.00002 71 72 73 74 75 71 4PY 0.00052 72 4PZ -0.00000 0.00099 73 6 H 1S 0.00000 0.00011 0.08404 74 2S 0.00002 0.00074 0.08036 0.15780 75 3S 0.00002 -0.00008 0.01015 0.03242 0.02380 76 4PX -0.00000 0.00009 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00091 77 4PY 0.00000 0.00075 78 4PZ 0.00000 0.00000 0.00198 Gross orbital populations: 1 1 1 N 1S 1.09467 2 2S 0.89645 3 2PX 0.28901 4 2PY 0.21027 5 2PZ 0.28947 6 3S 0.87492 7 3PX 0.61603 8 3PY 0.50151 9 3PZ 0.61807 10 4S 0.64225 11 4PX 0.45447 12 4PY 0.27620 13 4PZ 0.45226 14 5S 0.00479 15 5PX 0.07231 16 5PY 0.02851 17 5PZ 0.06278 18 6D 0 0.00207 19 6D+1 0.00025 20 6D-1 0.00124 21 6D+2 0.00241 22 6D-2 0.00102 23 7D 0 0.00877 24 7D+1 -0.00002 25 7D-1 0.01383 26 7D+2 0.01340 27 7D-2 0.01301 28 2 N 1S 1.09467 29 2S 0.89645 30 2PX 0.28901 31 2PY 0.21027 32 2PZ 0.28947 33 3S 0.87492 34 3PX 0.61603 35 3PY 0.50151 36 3PZ 0.61807 37 4S 0.64225 38 4PX 0.45447 39 4PY 0.27620 40 4PZ 0.45226 41 5S 0.00479 42 5PX 0.07231 43 5PY 0.02851 44 5PZ 0.06278 45 6D 0 0.00207 46 6D+1 0.00025 47 6D-1 0.00124 48 6D+2 0.00241 49 6D-2 0.00102 50 7D 0 0.00877 51 7D+1 -0.00002 52 7D-1 0.01383 53 7D+2 0.01340 54 7D-2 0.01301 55 3 H 1S 0.28119 56 2S 0.42978 57 3S 0.01255 58 4PX 0.02232 59 4PY 0.00743 60 4PZ 0.01270 61 4 H 1S 0.28084 62 2S 0.43862 63 3S 0.03185 64 4PX 0.01205 65 4PY 0.00952 66 4PZ 0.02121 67 5 H 1S 0.28119 68 2S 0.42978 69 3S 0.01255 70 4PX 0.02232 71 4PY 0.00743 72 4PZ 0.01270 73 6 H 1S 0.28084 74 2S 0.43862 75 3S 0.03185 76 4PX 0.01205 77 4PY 0.00952 78 4PZ 0.02121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790354 -0.024997 -0.025844 -0.118743 0.357119 0.462065 2 N -0.024997 6.790354 0.357119 0.462065 -0.025844 -0.118743 3 H -0.025844 0.357119 0.493161 -0.064053 0.003290 0.002291 4 H -0.118743 0.462065 -0.064053 0.515124 0.002291 -0.002603 5 H 0.357119 -0.025844 0.003290 0.002291 0.493161 -0.064053 6 H 0.462065 -0.118743 0.002291 -0.002603 -0.064053 0.515124 Mulliken charges: 1 1 N -0.439954 2 N -0.439954 3 H 0.234036 4 H 0.205918 5 H 0.234036 6 H 0.205918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 Electronic spatial extent (au): = 84.0199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.0083 Tot= 2.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8165 YY= -13.3369 ZZ= -13.4133 XY= -2.7199 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3724 YY= -0.1480 ZZ= -0.2244 XY= -2.7199 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.1202 XYY= 0.0000 XXY= -0.0000 XXZ= -0.3163 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.5705 XYZ= 2.6157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7904 YYYY= -66.6697 ZZZZ= -20.9228 XXXY= -1.2017 XXXZ= -0.0000 YYYX= -2.1028 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -13.8689 XXZZ= -7.0950 YYZZ= -14.3538 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.6071 N-N= 4.147731208512D+01 E-N=-3.446664757949D+02 KE= 1.114772722681D+02 Symmetry A KE= 5.733465216031D+01 Symmetry B KE= 5.414262010781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.323734 22.054447 2 O -14.323602 22.056269 3 O -0.952103 1.914194 4 O -0.755809 1.922443 5 O -0.508927 1.407429 6 O -0.495148 1.357884 7 O -0.459823 1.585333 8 O -0.264171 1.734714 9 O -0.258212 1.705923 10 V 0.014636 0.549221 11 V 0.032236 0.624389 12 V 0.075815 0.445531 13 V 0.086431 0.523625 14 V 0.122548 0.360402 15 V 0.127036 0.454109 16 V 0.136135 0.351889 17 V 0.145757 0.624190 18 V 0.167745 0.700873 19 V 0.208957 1.518084 20 V 0.218382 0.822725 21 V 0.231801 0.773186 22 V 0.238690 1.372789 23 V 0.492988 1.272328 24 V 0.528513 1.222642 25 V 0.567785 1.185385 26 V 0.592560 1.568013 27 V 0.681141 2.177506 28 V 0.697296 1.977764 29 V 0.719366 2.065294 30 V 0.748903 2.202734 31 V 0.752227 1.926839 32 V 0.761844 1.761962 33 V 0.862129 1.760891 34 V 0.868099 1.659818 35 V 0.905689 2.448710 36 V 1.022308 2.020808 37 V 1.229410 1.933082 38 V 1.272402 2.634611 39 V 1.312238 1.998734 40 V 1.389591 2.228618 41 V 1.418798 2.111230 42 V 1.506652 2.240430 43 V 1.613701 2.617603 44 V 1.637521 2.682178 45 V 1.679038 2.381735 46 V 1.791106 2.956465 47 V 1.850120 2.563594 48 V 1.928800 2.611696 49 V 2.069474 2.853447 50 V 2.123575 3.011258 51 V 2.221325 3.001403 52 V 2.358498 3.260449 53 V 2.418509 4.449539 54 V 2.426124 4.400353 55 V 2.525588 4.058558 56 V 2.544765 4.565049 57 V 2.589173 3.830873 58 V 2.742869 4.514537 59 V 2.801554 4.312131 60 V 2.804760 4.437181 61 V 3.727301 8.917328 62 V 4.020488 8.867018 63 V 4.108318 8.946576 64 V 4.506141 8.637344 65 V 4.742812 8.216213 66 V 4.764796 7.985626 67 V 4.890580 7.405013 68 V 4.903484 7.439905 69 V 4.955885 7.458409 70 V 4.990358 8.237734 71 V 5.041140 7.466132 72 V 5.138468 7.569786 73 V 5.160328 7.870035 74 V 5.206504 8.185403 75 V 5.241899 8.073764 76 V 5.376561 9.224965 77 V 35.506152 88.979047 78 V 35.614540 89.048707 Total kinetic energy from orbitals= 1.114772722681D+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: H4N2 hydrazine conformer lone pairs at 60 C2 Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 2220 too small for GESVD, short by 5130 words or 5130 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99957 -14.16935 2 N 1 S Val( 2S) 1.42678 -0.58388 3 N 1 S Ryd( 3S) 0.00383 0.62360 4 N 1 S Ryd( 4S) 0.00038 1.09479 5 N 1 S Ryd( 5S) 0.00000 35.06896 6 N 1 px Val( 2p) 1.55193 -0.20656 7 N 1 px Ryd( 3p) 0.00588 0.42934 8 N 1 px Ryd( 4p) 0.00006 1.39436 9 N 1 px Ryd( 5p) 0.00004 3.30221 10 N 1 py Val( 2p) 1.10046 -0.18068 11 N 1 py Ryd( 3p) 0.00539 0.42361 12 N 1 py Ryd( 4p) 0.00008 1.36918 13 N 1 py Ryd( 5p) 0.00003 3.45896 14 N 1 pz Val( 2p) 1.55852 -0.20427 15 N 1 pz Ryd( 3p) 0.00644 0.44229 16 N 1 pz Ryd( 4p) 0.00012 1.38654 17 N 1 pz Ryd( 5p) 0.00003 3.28381 18 N 1 dxy Ryd( 3d) 0.00104 1.39658 19 N 1 dxy Ryd( 4d) 0.00006 4.81966 20 N 1 dxz Ryd( 3d) 0.00305 1.24675 21 N 1 dxz Ryd( 4d) 0.00012 4.69775 22 N 1 dyz Ryd( 3d) 0.00136 1.43329 23 N 1 dyz Ryd( 4d) 0.00007 4.83775 24 N 1 dx2y2 Ryd( 3d) 0.00401 1.71065 25 N 1 dx2y2 Ryd( 4d) 0.00004 5.01263 26 N 1 dz2 Ryd( 3d) 0.00418 1.59064 27 N 1 dz2 Ryd( 4d) 0.00004 4.93077 28 N 2 S Cor( 1S) 1.99957 -14.16935 29 N 2 S Val( 2S) 1.42678 -0.58388 30 N 2 S Ryd( 3S) 0.00383 0.62360 31 N 2 S Ryd( 4S) 0.00038 1.09479 32 N 2 S Ryd( 5S) 0.00000 35.06896 33 N 2 px Val( 2p) 1.55193 -0.20656 34 N 2 px Ryd( 3p) 0.00588 0.42934 35 N 2 px Ryd( 4p) 0.00006 1.39436 36 N 2 px Ryd( 5p) 0.00004 3.30221 37 N 2 py Val( 2p) 1.10046 -0.18068 38 N 2 py Ryd( 3p) 0.00539 0.42361 39 N 2 py Ryd( 4p) 0.00008 1.36918 40 N 2 py Ryd( 5p) 0.00003 3.45896 41 N 2 pz Val( 2p) 1.55852 -0.20427 42 N 2 pz Ryd( 3p) 0.00644 0.44229 43 N 2 pz Ryd( 4p) 0.00012 1.38654 44 N 2 pz Ryd( 5p) 0.00003 3.28381 45 N 2 dxy Ryd( 3d) 0.00104 1.39658 46 N 2 dxy Ryd( 4d) 0.00006 4.81966 47 N 2 dxz Ryd( 3d) 0.00305 1.24675 48 N 2 dxz Ryd( 4d) 0.00012 4.69775 49 N 2 dyz Ryd( 3d) 0.00136 1.43329 50 N 2 dyz Ryd( 4d) 0.00007 4.83775 51 N 2 dx2y2 Ryd( 3d) 0.00401 1.71065 52 N 2 dx2y2 Ryd( 4d) 0.00004 5.01263 53 N 2 dz2 Ryd( 3d) 0.00418 1.59064 54 N 2 dz2 Ryd( 4d) 0.00004 4.93077 55 H 3 S Val( 1S) 0.65304 0.08379 56 H 3 S Ryd( 2S) 0.00103 0.52694 57 H 3 S Ryd( 3S) 0.00017 2.29420 58 H 3 px Ryd( 2p) 0.00039 2.62704 59 H 3 py Ryd( 2p) 0.00014 2.12238 60 H 3 pz Ryd( 2p) 0.00032 1.99494 61 H 4 S Val( 1S) 0.66895 0.06704 62 H 4 S Ryd( 2S) 0.00136 0.50504 63 H 4 S Ryd( 3S) 0.00017 2.32312 64 H 4 px Ryd( 2p) 0.00032 1.99352 65 H 4 py Ryd( 2p) 0.00023 2.16712 66 H 4 pz Ryd( 2p) 0.00037 2.59393 67 H 5 S Val( 1S) 0.65304 0.08379 68 H 5 S Ryd( 2S) 0.00103 0.52694 69 H 5 S Ryd( 3S) 0.00017 2.29420 70 H 5 px Ryd( 2p) 0.00039 2.62704 71 H 5 py Ryd( 2p) 0.00014 2.12238 72 H 5 pz Ryd( 2p) 0.00032 1.99494 73 H 6 S Val( 1S) 0.66895 0.06704 74 H 6 S Ryd( 2S) 0.00136 0.50504 75 H 6 S Ryd( 3S) 0.00017 2.32312 76 H 6 px Ryd( 2p) 0.00032 1.99352 77 H 6 py Ryd( 2p) 0.00023 2.16712 78 H 6 pz Ryd( 2p) 0.00037 2.59393 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.67352 1.99957 5.63769 0.03626 7.67352 N 2 -0.67352 1.99957 5.63769 0.03626 7.67352 H 3 0.34491 0.00000 0.65304 0.00206 0.65509 H 4 0.32861 0.00000 0.66895 0.00244 0.67139 H 5 0.34491 0.00000 0.65304 0.00206 0.65509 H 6 0.32861 0.00000 0.66895 0.00244 0.67139 ======================================================================= * Total * 0.00000 3.99914 13.91935 0.08151 18.00000 Natural Population -------------------------------------------------------- Core 3.99914 ( 99.9785% of 4) Valence 13.91935 ( 99.4239% of 14) Natural Minimal Basis 17.91849 ( 99.5472% of 18) Natural Rydberg Basis 0.08151 ( 0.4528% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.21)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.43)2p( 4.21)3p( 0.02)3d( 0.01) H 3 1S( 0.65) H 4 1S( 0.67) H 5 1S( 0.65) H 6 1S( 0.67) 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 17.92353 0.07647 2 5 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99914 ( 99.978% of 4) Valence Lewis 13.92440 ( 99.460% of 14) ================== ============================ Total Lewis 17.92353 ( 99.575% of 18) ----------------------------------------------------- Valence non-Lewis 0.05772 ( 0.321% of 18) Rydberg non-Lewis 0.01874 ( 0.104% of 18) ================== ============================ Total non-Lewis 0.07647 ( 0.425% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99781) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 26.13%)p 2.82( 73.60%)d 0.01( 0.27%) -0.0001 -0.5084 0.0527 -0.0048 -0.0000 -0.0143 0.0102 -0.0066 0.0006 0.8552 -0.0578 -0.0010 0.0022 -0.0275 -0.0115 0.0066 -0.0013 -0.0110 0.0009 -0.0098 0.0027 0.0132 -0.0000 0.0417 0.0025 0.0243 0.0014 ( 50.00%) 0.7071* N 2 s( 26.13%)p 2.82( 73.60%)d 0.01( 0.27%) -0.0001 -0.5084 0.0527 -0.0048 -0.0000 0.0143 -0.0102 0.0066 -0.0006 -0.8552 0.0578 0.0010 -0.0022 -0.0275 -0.0115 0.0066 -0.0013 -0.0110 0.0009 0.0098 -0.0027 -0.0132 0.0000 0.0417 0.0025 0.0243 0.0014 2. (1.99337) BD ( 1) N 1 - H 5 ( 67.64%) 0.8224* N 1 s( 25.84%)p 2.86( 73.92%)d 0.01( 0.24%) -0.0000 0.5082 0.0133 0.0004 -0.0003 -0.7793 0.0152 0.0021 0.0006 0.2781 -0.0197 0.0011 -0.0005 -0.2314 0.0176 -0.0023 -0.0013 -0.0148 -0.0022 0.0035 0.0026 0.0078 -0.0033 0.0381 0.0027 -0.0252 -0.0009 ( 32.36%) 0.5688* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 0.0000 0.0190 -0.0047 0.0033 3. (1.99580) BD ( 1) N 1 - H 6 ( 67.00%) 0.8185* N 1 s( 25.83%)p 2.86( 73.93%)d 0.01( 0.24%) -0.0000 0.5080 0.0147 0.0012 -0.0004 0.2199 -0.0179 0.0013 0.0014 0.3262 -0.0257 0.0014 -0.0009 0.7637 -0.0150 -0.0038 0.0003 -0.0061 0.0029 0.0048 0.0018 0.0176 0.0034 -0.0031 0.0002 0.0443 0.0024 ( 33.00%) 0.5745* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0056 0.0002 -0.0028 -0.0075 -0.0185 4. (1.99337) BD ( 1) N 2 - H 3 ( 67.64%) 0.8224* N 2 s( 25.84%)p 2.86( 73.92%)d 0.01( 0.24%) -0.0000 0.5082 0.0133 0.0004 -0.0003 0.7793 -0.0152 -0.0021 -0.0006 -0.2781 0.0197 -0.0011 0.0005 -0.2314 0.0176 -0.0023 -0.0013 -0.0148 -0.0022 -0.0035 -0.0026 -0.0078 0.0033 0.0381 0.0027 -0.0252 -0.0009 ( 32.36%) 0.5688* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 0.0000 -0.0190 0.0047 0.0033 5. (1.99580) BD ( 1) N 2 - H 4 ( 67.00%) 0.8185* N 2 s( 25.83%)p 2.86( 73.93%)d 0.01( 0.24%) -0.0000 0.5080 0.0147 0.0012 -0.0004 -0.2199 0.0179 -0.0013 -0.0014 -0.3262 0.0257 -0.0014 0.0009 0.7637 -0.0150 -0.0038 0.0003 -0.0061 0.0029 -0.0048 -0.0018 -0.0176 -0.0034 -0.0031 0.0002 0.0443 0.0024 ( 33.00%) 0.5745* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0056 0.0002 0.0028 0.0075 -0.0185 6. (1.99957) CR ( 1) N 1 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99957) CR ( 1) N 2 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97412) LP ( 1) N 1 s( 22.34%)p 3.47( 77.46%)d 0.01( 0.20%) 0.0000 0.4725 0.0092 -0.0034 0.0005 0.5825 0.0438 0.0018 -0.0006 0.2719 0.0178 0.0016 -0.0013 -0.5978 -0.0425 -0.0018 -0.0001 -0.0117 0.0009 0.0380 -0.0068 0.0125 -0.0010 -0.0108 0.0019 -0.0075 0.0012 9. (1.97412) LP ( 1) N 2 s( 22.34%)p 3.47( 77.46%)d 0.01( 0.20%) 0.0000 0.4725 0.0092 -0.0034 0.0005 -0.5825 -0.0438 -0.0018 0.0006 -0.2719 -0.0178 -0.0016 0.0013 -0.5978 -0.0425 -0.0018 -0.0001 -0.0117 0.0009 -0.0380 0.0068 -0.0125 0.0010 -0.0108 0.0019 -0.0075 0.0012 10. (0.00286) RY*( 1) N 1 s( 1.90%)p49.04( 93.30%)d 2.52( 4.80%) -0.0000 -0.0165 0.1366 0.0093 -0.0000 -0.0426 0.5526 0.0011 0.0121 -0.0280 0.0477 0.0469 -0.0079 0.0318 -0.7852 0.0464 -0.0275 0.0924 0.0703 0.0581 -0.0255 -0.1395 -0.0741 -0.0362 -0.0091 0.0619 -0.0177 11. (0.00140) RY*( 2) N 1 s( 30.15%)p 0.39( 11.71%)d 1.93( 58.13%) -0.0000 0.0023 0.4644 0.2930 0.0067 -0.0017 0.1715 0.0136 0.1429 -0.0174 -0.0153 0.1372 0.0472 -0.0017 0.1677 0.0649 0.1150 0.4524 0.1217 -0.0997 0.0169 0.5156 0.1337 -0.2182 -0.0258 -0.0816 0.1140 12. (0.00097) RY*( 3) N 1 s( 24.54%)p 2.46( 60.24%)d 0.62( 15.22%) -0.0000 0.0122 0.1918 0.4565 0.0013 0.0077 -0.5550 0.0468 -0.0785 -0.0379 -0.2503 0.1390 0.1271 -0.0302 -0.4023 0.1364 -0.0708 -0.1200 -0.1053 -0.1414 0.0437 0.0967 -0.0733 0.2638 -0.1084 0.0450 -0.0821 13. (0.00011) RY*( 4) N 1 s( 21.95%)p 3.18( 69.69%)d 0.38( 8.37%) 0.0000 -0.0135 -0.2496 0.3960 0.0125 -0.0222 -0.1525 0.0590 -0.0091 0.0715 0.6823 -0.3962 0.1577 0.0160 -0.1284 0.0146 -0.0061 0.0780 -0.0192 0.0001 0.0057 0.0260 -0.0133 -0.2172 -0.0240 -0.1690 -0.0010 14. (0.00003) RY*( 5) N 1 s( 0.30%)p99.99( 34.45%)d99.99( 65.25%) 15. (0.00000) RY*( 6) N 1 s( 0.51%)p99.99( 98.16%)d 2.61( 1.33%) 16. (0.00000) RY*( 7) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 17. (0.00000) RY*( 8) N 1 s( 9.87%)p 7.91( 78.10%)d 1.22( 12.02%) 18. (0.00000) RY*( 9) N 1 s( 1.84%)p53.19( 97.67%)d 0.27( 0.49%) 19. (0.00000) RY*(10) N 1 s( 66.95%)p 0.49( 32.60%)d 0.01( 0.45%) 20. (0.00000) RY*(11) N 1 s( 1.05%)p85.23( 89.19%)d 9.33( 9.76%) 21. (0.00000) RY*(12) N 1 s( 0.18%)p99.99( 98.80%)d 5.60( 1.02%) 22. (0.00000) RY*(13) N 1 s( 14.40%)p 1.35( 19.48%)d 4.59( 66.12%) 23. (0.00000) RY*(14) N 1 s( 0.44%)p 5.91( 2.58%)d99.99( 96.98%) 24. (0.00000) RY*(15) N 1 s( 2.16%)p38.73( 83.48%)d 6.66( 14.36%) 25. (0.00000) RY*(16) N 1 s( 0.03%)p 6.12( 0.17%)d99.99( 99.80%) 26. (0.00000) RY*(17) N 1 s( 20.00%)p 0.67( 13.48%)d 3.33( 66.53%) 27. (0.00000) RY*(18) N 1 s( 0.11%)p17.24( 1.87%)d99.99( 98.02%) 28. (0.00000) RY*(19) N 1 s( 1.45%)p 8.36( 12.09%)d59.82( 86.47%) 29. (0.00000) RY*(20) N 1 s( 0.53%)p 1.29( 0.68%)d99.99( 98.79%) 30. (0.00000) RY*(21) N 1 s( 1.47%)p 1.66( 2.44%)d65.58( 96.10%) 31. (0.00000) RY*(22) N 1 s( 0.07%)p12.79( 0.89%)d99.99( 99.04%) 32. (0.00286) RY*( 1) N 2 s( 1.90%)p49.04( 93.30%)d 2.52( 4.80%) -0.0000 -0.0165 0.1366 0.0093 -0.0000 0.0426 -0.5526 -0.0011 -0.0121 0.0280 -0.0477 -0.0469 0.0079 0.0318 -0.7852 0.0464 -0.0275 0.0924 0.0703 -0.0581 0.0255 0.1395 0.0741 -0.0362 -0.0091 0.0619 -0.0177 33. (0.00140) RY*( 2) N 2 s( 30.15%)p 0.39( 11.71%)d 1.93( 58.13%) -0.0000 0.0023 0.4644 0.2930 0.0067 0.0017 -0.1715 -0.0136 -0.1429 0.0174 0.0153 -0.1372 -0.0472 -0.0017 0.1677 0.0649 0.1150 0.4524 0.1217 0.0997 -0.0169 -0.5156 -0.1337 -0.2182 -0.0258 -0.0816 0.1140 34. (0.00097) RY*( 3) N 2 s( 24.54%)p 2.46( 60.24%)d 0.62( 15.22%) -0.0000 0.0122 0.1918 0.4565 0.0013 -0.0077 0.5550 -0.0468 0.0785 0.0379 0.2503 -0.1390 -0.1271 -0.0302 -0.4023 0.1364 -0.0708 -0.1200 -0.1053 0.1414 -0.0437 -0.0967 0.0733 0.2638 -0.1084 0.0450 -0.0821 35. (0.00011) RY*( 4) N 2 s( 21.95%)p 3.18( 69.69%)d 0.38( 8.37%) 0.0000 -0.0135 -0.2496 0.3960 0.0125 0.0222 0.1525 -0.0590 0.0091 -0.0715 -0.6823 0.3962 -0.1577 0.0160 -0.1284 0.0146 -0.0061 0.0780 -0.0192 -0.0001 -0.0057 -0.0260 0.0133 -0.2172 -0.0240 -0.1690 -0.0010 36. (0.00003) RY*( 5) N 2 s( 0.30%)p99.99( 34.45%)d99.99( 65.25%) 37. (0.00000) RY*( 6) N 2 s( 0.51%)p99.99( 98.16%)d 2.61( 1.33%) 38. (0.00000) RY*( 7) N 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 39. (0.00000) RY*( 8) N 2 s( 9.87%)p 7.91( 78.10%)d 1.22( 12.02%) 40. (0.00000) RY*( 9) N 2 s( 1.84%)p53.19( 97.67%)d 0.27( 0.49%) 41. (0.00000) RY*(10) N 2 s( 66.95%)p 0.49( 32.60%)d 0.01( 0.45%) 42. (0.00000) RY*(11) N 2 s( 1.05%)p85.23( 89.19%)d 9.33( 9.76%) 43. (0.00000) RY*(12) N 2 s( 0.18%)p99.99( 98.80%)d 5.60( 1.02%) 44. (0.00000) RY*(13) N 2 s( 14.40%)p 1.35( 19.48%)d 4.59( 66.12%) 45. (0.00000) RY*(14) N 2 s( 0.44%)p 5.91( 2.58%)d99.99( 96.98%) 46. (0.00000) RY*(15) N 2 s( 2.16%)p38.73( 83.48%)d 6.66( 14.36%) 47. (0.00000) RY*(16) N 2 s( 0.03%)p 6.12( 0.17%)d99.99( 99.80%) 48. (0.00000) RY*(17) N 2 s( 20.00%)p 0.67( 13.48%)d 3.33( 66.53%) 49. (0.00000) RY*(18) N 2 s( 0.11%)p17.24( 1.87%)d99.99( 98.02%) 50. (0.00000) RY*(19) N 2 s( 1.45%)p 8.36( 12.09%)d59.82( 86.47%) 51. (0.00000) RY*(20) N 2 s( 0.53%)p 1.29( 0.68%)d99.99( 98.79%) 52. (0.00000) RY*(21) N 2 s( 1.47%)p 1.66( 2.44%)d65.58( 96.10%) 53. (0.00000) RY*(22) N 2 s( 0.07%)p12.79( 0.89%)d99.99( 99.04%) 54. (0.00108) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) 0.0060 0.9792 -0.0031 0.0882 -0.1741 0.0548 55. (0.00045) RY*( 2) H 3 s( 9.47%)p 9.56( 90.53%) 0.0055 -0.0375 0.3054 0.4992 0.2762 0.7614 56. (0.00017) RY*( 3) H 3 s( 68.40%)p 0.46( 31.60%) 0.0011 0.0811 0.8231 0.0373 0.3142 -0.4646 57. (0.00006) RY*( 4) H 3 s( 24.16%)p 3.14( 75.84%) 58. (0.00004) RY*( 5) H 3 s( 2.12%)p46.27( 97.88%) 59. (0.00149) RY*( 1) H 4 s( 92.56%)p 0.08( 7.44%) 0.0084 0.9620 -0.0068 0.0927 -0.2446 0.0773 60. (0.00047) RY*( 2) H 4 s( 13.25%)p 6.54( 86.75%) 0.0044 -0.0195 0.3635 0.7125 0.3396 0.4945 61. (0.00017) RY*( 3) H 4 s( 51.36%)p 0.95( 48.64%) 0.0002 0.1571 0.6992 -0.5726 0.3956 0.0454 62. (0.00006) RY*( 4) H 4 s( 40.49%)p 1.47( 59.51%) 63. (0.00002) RY*( 5) H 4 s( 2.37%)p41.11( 97.63%) 64. (0.00108) RY*( 1) H 5 s( 95.89%)p 0.04( 4.11%) 0.0060 0.9792 -0.0031 -0.0882 0.1741 0.0548 65. (0.00045) RY*( 2) H 5 s( 9.47%)p 9.56( 90.53%) 0.0055 -0.0375 0.3054 -0.4992 -0.2762 0.7614 66. (0.00017) RY*( 3) H 5 s( 68.40%)p 0.46( 31.60%) 0.0011 0.0811 0.8231 -0.0373 -0.3142 -0.4646 67. (0.00006) RY*( 4) H 5 s( 24.16%)p 3.14( 75.84%) 68. (0.00004) RY*( 5) H 5 s( 2.12%)p46.27( 97.88%) 69. (0.00149) RY*( 1) H 6 s( 92.56%)p 0.08( 7.44%) 0.0084 0.9620 -0.0068 -0.0927 0.2446 0.0773 70. (0.00047) RY*( 2) H 6 s( 13.25%)p 6.54( 86.75%) 0.0044 -0.0195 0.3635 -0.7125 -0.3396 0.4945 71. (0.00017) RY*( 3) H 6 s( 51.36%)p 0.95( 48.64%) 0.0002 0.1571 0.6992 0.5726 -0.3956 0.0454 72. (0.00006) RY*( 4) H 6 s( 40.49%)p 1.47( 59.51%) 73. (0.00002) RY*( 5) H 6 s( 2.37%)p41.11( 97.63%) 74. (0.00190) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 26.13%)p 2.82( 73.60%)d 0.01( 0.27%) -0.0001 -0.5084 0.0527 -0.0048 -0.0000 -0.0143 0.0102 -0.0066 0.0006 0.8552 -0.0578 -0.0010 0.0022 -0.0275 -0.0115 0.0066 -0.0013 -0.0110 0.0009 -0.0098 0.0027 0.0132 -0.0000 0.0417 0.0025 0.0243 0.0014 ( 50.00%) -0.7071* N 2 s( 26.13%)p 2.82( 73.60%)d 0.01( 0.27%) -0.0001 -0.5084 0.0527 -0.0048 -0.0000 0.0143 -0.0102 0.0066 -0.0006 -0.8552 0.0578 0.0010 -0.0022 -0.0275 -0.0115 0.0066 -0.0013 -0.0110 0.0009 0.0098 -0.0027 -0.0132 0.0000 0.0417 0.0025 0.0243 0.0014 75. (0.01223) BD*( 1) N 1 - H 5 ( 32.36%) 0.5688* N 1 s( 25.84%)p 2.86( 73.92%)d 0.01( 0.24%) 0.0000 -0.5082 -0.0133 -0.0004 0.0003 0.7793 -0.0152 -0.0021 -0.0006 -0.2781 0.0197 -0.0011 0.0005 0.2314 -0.0176 0.0023 0.0013 0.0148 0.0022 -0.0035 -0.0026 -0.0078 0.0033 -0.0381 -0.0027 0.0252 0.0009 ( 67.64%) -0.8224* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0037 -0.0000 -0.0190 0.0047 -0.0033 76. (0.01568) BD*( 1) N 1 - H 6 ( 33.00%) 0.5745* N 1 s( 25.83%)p 2.86( 73.93%)d 0.01( 0.24%) 0.0000 -0.5080 -0.0147 -0.0012 0.0004 -0.2199 0.0179 -0.0013 -0.0014 -0.3262 0.0257 -0.0014 0.0009 -0.7637 0.0150 0.0038 -0.0003 0.0061 -0.0029 -0.0048 -0.0018 -0.0176 -0.0034 0.0031 -0.0002 -0.0443 -0.0024 ( 67.00%) -0.8185* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0056 -0.0002 0.0028 0.0075 0.0185 77. (0.01223) BD*( 1) N 2 - H 3 ( 32.36%) 0.5688* N 2 s( 25.84%)p 2.86( 73.92%)d 0.01( 0.24%) 0.0000 -0.5082 -0.0133 -0.0004 0.0003 -0.7793 0.0152 0.0021 0.0006 0.2781 -0.0197 0.0011 -0.0005 0.2314 -0.0176 0.0023 0.0013 0.0148 0.0022 0.0035 0.0026 0.0078 -0.0033 -0.0381 -0.0027 0.0252 0.0009 ( 67.64%) -0.8224* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0037 -0.0000 0.0190 -0.0047 -0.0033 78. (0.01568) BD*( 1) N 2 - H 4 ( 33.00%) 0.5745* N 2 s( 25.83%)p 2.86( 73.93%)d 0.01( 0.24%) 0.0000 -0.5080 -0.0147 -0.0012 0.0004 0.2199 -0.0179 0.0013 0.0014 0.3262 -0.0257 0.0014 -0.0009 -0.7637 0.0150 0.0038 -0.0003 0.0061 -0.0029 0.0048 0.0018 0.0176 0.0034 0.0031 -0.0002 -0.0443 -0.0024 ( 67.00%) -0.8185* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0056 -0.0002 -0.0028 -0.0075 0.0185 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 87.6 270.7 2.5 87.6 90.7 2.5 2. BD ( 1) N 1 - H 5 104.1 161.7 105.1 161.2 1.1 -- -- -- 3. BD ( 1) N 1 - H 6 26.2 59.2 26.0 55.8 1.5 -- -- -- 4. BD ( 1) N 2 - H 3 104.1 341.7 105.1 341.2 1.1 -- -- -- 5. BD ( 1) N 2 - H 4 26.2 239.2 26.0 235.8 1.5 -- -- -- 8. LP ( 1) N 1 -- -- 132.9 24.8 -- -- -- -- 9. LP ( 1) N 2 -- -- 132.9 204.8 -- -- -- -- 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 2. BD ( 1) N 1 - H 5 / 34. RY*( 3) N 2 0.75 1.59 0.031 2. BD ( 1) N 1 - H 5 / 77. BD*( 1) N 2 - H 3 1.47 1.05 0.035 3. BD ( 1) N 1 - H 6 / 32. RY*( 1) N 2 1.12 1.12 0.032 3. BD ( 1) N 1 - H 6 / 34. RY*( 3) N 2 0.51 1.59 0.026 3. BD ( 1) N 1 - H 6 / 74. BD*( 1) N 1 - N 2 0.71 0.92 0.023 4. BD ( 1) N 2 - H 3 / 12. RY*( 3) N 1 0.75 1.59 0.031 4. BD ( 1) N 2 - H 3 / 75. BD*( 1) N 1 - H 5 1.47 1.05 0.035 5. BD ( 1) N 2 - H 4 / 10. RY*( 1) N 1 1.12 1.12 0.032 5. BD ( 1) N 2 - H 4 / 12. RY*( 3) N 1 0.51 1.59 0.026 5. BD ( 1) N 2 - H 4 / 74. BD*( 1) N 1 - N 2 0.71 0.92 0.023 6. CR ( 1) N 1 / 35. RY*( 4) N 2 1.00 14.99 0.109 6. CR ( 1) N 1 / 74. BD*( 1) N 1 - N 2 0.69 14.46 0.089 7. CR ( 1) N 2 / 13. RY*( 4) N 1 1.00 14.99 0.109 7. CR ( 1) N 2 / 74. BD*( 1) N 1 - N 2 0.69 14.46 0.089 8. LP ( 1) N 1 / 33. RY*( 2) N 2 0.99 1.80 0.038 8. LP ( 1) N 1 / 65. RY*( 2) H 5 0.65 2.30 0.035 8. LP ( 1) N 1 / 70. RY*( 2) H 6 0.68 2.31 0.036 8. LP ( 1) N 1 / 77. BD*( 1) N 2 - H 3 2.63 0.76 0.040 8. LP ( 1) N 1 / 78. BD*( 1) N 2 - H 4 4.57 0.75 0.052 9. LP ( 1) N 2 / 11. RY*( 2) N 1 0.99 1.80 0.038 9. LP ( 1) N 2 / 55. RY*( 2) H 3 0.65 2.30 0.035 9. LP ( 1) N 2 / 60. RY*( 2) H 4 0.68 2.31 0.036 9. LP ( 1) N 2 / 75. BD*( 1) N 1 - H 5 2.63 0.76 0.040 9. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 6 4.57 0.75 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.99781 -0.77844 2. BD ( 1) N 1 - H 5 1.99337 -0.62670 77(v),34(v) 3. BD ( 1) N 1 - H 6 1.99580 -0.63284 32(v),74(g),34(v) 4. BD ( 1) N 2 - H 3 1.99337 -0.62670 75(v),12(v) 5. BD ( 1) N 2 - H 4 1.99580 -0.63284 10(v),74(g),12(v) 6. CR ( 1) N 1 1.99957 -14.16931 35(v),74(g) 7. CR ( 1) N 2 1.99957 -14.16931 13(v),74(g) 8. LP ( 1) N 1 1.97412 -0.33457 78(v),77(v),33(v),70(v) 65(v) 9. LP ( 1) N 2 1.97412 -0.33457 76(v),75(v),11(v),60(v) 55(v) 10. RY*( 1) N 1 0.00286 0.48953 11. RY*( 2) N 1 0.00140 1.46902 12. RY*( 3) N 1 0.00097 0.95931 13. RY*( 4) N 1 0.00011 0.81983 14. RY*( 5) N 1 0.00003 1.33141 15. RY*( 6) N 1 0.00000 3.10963 16. RY*( 7) N 1 0.00000 35.10825 17. RY*( 8) N 1 0.00000 1.12335 18. RY*( 9) N 1 0.00000 3.47408 19. RY*( 10) N 1 0.00000 1.00307 20. RY*( 11) N 1 0.00000 1.37217 21. RY*( 12) N 1 0.00000 3.05186 22. RY*( 13) N 1 0.00000 1.05832 23. RY*( 14) N 1 0.00000 4.51589 24. RY*( 15) N 1 0.00000 1.33366 25. RY*( 16) N 1 0.00000 4.80942 26. RY*( 17) N 1 0.00000 1.23005 27. RY*( 18) N 1 0.00000 4.61431 28. RY*( 19) N 1 0.00000 1.62667 29. RY*( 20) N 1 0.00000 4.97101 30. RY*( 21) N 1 0.00000 1.59096 31. RY*( 22) N 1 0.00000 4.87576 32. RY*( 1) N 2 0.00286 0.48953 33. RY*( 2) N 2 0.00140 1.46902 34. RY*( 3) N 2 0.00097 0.95931 35. RY*( 4) N 2 0.00011 0.81983 36. RY*( 5) N 2 0.00003 1.33141 37. RY*( 6) N 2 0.00000 3.10963 38. RY*( 7) N 2 0.00000 35.10825 39. RY*( 8) N 2 0.00000 1.12335 40. RY*( 9) N 2 0.00000 3.47408 41. RY*( 10) N 2 0.00000 1.00307 42. RY*( 11) N 2 0.00000 1.37217 43. RY*( 12) N 2 0.00000 3.05186 44. RY*( 13) N 2 0.00000 1.05832 45. RY*( 14) N 2 0.00000 4.51589 46. RY*( 15) N 2 0.00000 1.33366 47. RY*( 16) N 2 0.00000 4.80942 48. RY*( 17) N 2 0.00000 1.23005 49. RY*( 18) N 2 0.00000 4.61431 50. RY*( 19) N 2 0.00000 1.62667 51. RY*( 20) N 2 0.00000 4.97101 52. RY*( 21) N 2 0.00000 1.59096 53. RY*( 22) N 2 0.00000 4.87576 54. RY*( 1) H 3 0.00108 0.65028 55. RY*( 2) H 3 0.00045 1.96338 56. RY*( 3) H 3 0.00017 2.14193 57. RY*( 4) H 3 0.00006 2.14817 58. RY*( 5) H 3 0.00004 2.65728 59. RY*( 1) H 4 0.00149 0.69320 60. RY*( 2) H 4 0.00047 1.97070 61. RY*( 3) H 4 0.00017 2.06148 62. RY*( 4) H 4 0.00006 2.18872 63. RY*( 5) H 4 0.00002 2.66341 64. RY*( 1) H 5 0.00108 0.65028 65. RY*( 2) H 5 0.00045 1.96338 66. RY*( 3) H 5 0.00017 2.14193 67. RY*( 4) H 5 0.00006 2.14817 68. RY*( 5) H 5 0.00004 2.65728 69. RY*( 1) H 6 0.00149 0.69320 70. RY*( 2) H 6 0.00047 1.97070 71. RY*( 3) H 6 0.00017 2.06148 72. RY*( 4) H 6 0.00006 2.18872 73. RY*( 5) H 6 0.00002 2.66341 74. BD*( 1) N 1 - N 2 0.00190 0.28603 75. BD*( 1) N 1 - H 5 0.01223 0.42714 76. BD*( 1) N 1 - H 6 0.01568 0.41479 77. BD*( 1) N 2 - H 3 0.01223 0.42714 78. BD*( 1) N 2 - H 4 0.01568 0.41479 ------------------------------- Total Lewis 17.92353 ( 99.5752%) Valence non-Lewis 0.05772 ( 0.3207%) Rydberg non-Lewis 0.01874 ( 0.1041%) ------------------------------- Total unit 1 18.00000 (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)\H4N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H4N2 hydraz ine conformer lone pairs at 60 C2\\0,1\N\N,1,1.43572\H,2,1.013344603,1 ,107.7150602\H,2,1.016749865,1,112.2685146,3,118.9362804,0\H,1,1.01334 4603,2,107.7150602,3,150.3492981,0\H,1,1.016749865,2,112.2685146,3,-90 .71442149,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-111.9128263\RMSD=3 .338e-09\Dipole=-0.2021709,0.7638178,0.\Quadrupole=0.2478183,-0.137799 2,-0.1100191,0.1097564,1.954826,0.5174127\PG=C02 [X(H4N2)]\\@ The archive entry for this job was punched. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 1 minutes 12.0 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 07:41:51 2026.