Entering Link 1 = C:\G16W\l1.exe PID= 14984. 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. 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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: EM64W-G16RevC.01 30-May-2019 31-Mar-2026 ****************************************** %mem=2GB %chk=D:\RL_307_complab\leeryan_n2f2_optf.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop= (full,nbo) ---------------------------------------------------------------------- 1/7=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- leeryan_n2f2_optf ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.90351 0.14035 0. N -0.67151 0.14035 0. F -2.54351 0.14024 -1.10851 F -0.03151 0.14024 -1.10851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.232 estimate D2E/DX2 ! ! R2 R(1,3) 1.28 estimate D2E/DX2 ! ! R3 R(2,4) 1.28 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.903509 0.140351 0.000000 2 7 0 -0.671509 0.140351 0.000000 3 9 0 -2.543509 0.140244 -1.108513 4 9 0 -0.031509 0.140244 -1.108513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 F 1.280000 2.175588 0.000000 4 F 2.175588 1.280000 2.512000 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.616000 0.623538 2 7 0 0.000000 -0.616000 0.623538 3 9 0 0.000000 1.256000 -0.484974 4 9 0 0.000000 -1.256000 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 25.5093210 7.1615451 5.5917144 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8486346692 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.18D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) Virtual (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -308.991197746 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77986 -24.77986 -14.49776 -14.49721 -1.35926 Alpha occ. eigenvalues -- -1.31549 -1.02669 -0.71843 -0.65134 -0.57376 Alpha occ. eigenvalues -- -0.56927 -0.50967 -0.49100 -0.35675 -0.35554 Alpha occ. eigenvalues -- -0.34408 Alpha virt. eigenvalues -- -0.06248 0.05007 0.21635 0.37453 0.54614 Alpha virt. eigenvalues -- 0.61516 0.61676 0.61981 0.67295 0.68748 Alpha virt. eigenvalues -- 0.73473 1.02922 1.06572 1.10194 1.13611 Alpha virt. eigenvalues -- 1.16850 1.22827 1.34797 1.35913 1.37785 Alpha virt. eigenvalues -- 1.40634 1.56402 1.60593 1.73740 1.75837 Alpha virt. eigenvalues -- 1.77029 1.84413 1.86701 1.93817 1.95609 Alpha virt. eigenvalues -- 2.16380 2.34239 2.37993 2.39256 2.50704 Alpha virt. eigenvalues -- 2.64360 2.70871 2.86996 2.88580 3.14029 Alpha virt. eigenvalues -- 3.39385 3.88194 3.92063 4.54933 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.77986 -24.77986 -14.49776 -14.49721 -1.35926 1 1 N 1S 0.00000 0.00001 0.70206 0.70206 -0.07938 2 2S 0.00015 0.00029 0.02464 0.02413 0.16784 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00012 0.00025 -0.00061 -0.00066 -0.01263 5 2PZ -0.00039 -0.00038 -0.00151 -0.00158 -0.09288 6 3S 0.00048 -0.00037 0.00227 0.00415 0.07264 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00068 -0.00012 0.00048 -0.00069 -0.00644 9 3PZ 0.00001 0.00009 0.00013 0.00026 -0.01010 10 4XX -0.00007 -0.00001 -0.00563 -0.00584 -0.00998 11 4YY 0.00025 0.00002 -0.00566 -0.00480 0.00383 12 4ZZ 0.00014 0.00015 -0.00531 -0.00549 0.00987 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00001 -0.00012 -0.00024 -0.00013 -0.00624 16 2 N 1S 0.00000 0.00001 0.70206 -0.70206 -0.07938 17 2S -0.00015 0.00029 0.02464 -0.02413 0.16784 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00012 -0.00025 0.00061 -0.00066 0.01263 20 2PZ 0.00039 -0.00038 -0.00151 0.00158 -0.09288 21 3S -0.00048 -0.00037 0.00227 -0.00415 0.07264 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00068 0.00012 -0.00048 -0.00069 0.00644 24 3PZ -0.00001 0.00009 0.00013 -0.00026 -0.01010 25 4XX 0.00007 -0.00001 -0.00563 0.00584 -0.00998 26 4YY -0.00025 0.00002 -0.00566 0.00480 0.00383 27 4ZZ -0.00014 0.00015 -0.00531 0.00549 0.00987 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00012 0.00024 -0.00013 0.00624 31 3 F 1S 0.70216 0.70221 0.00004 0.00006 -0.13568 32 2S 0.01395 0.01419 0.00045 0.00062 0.31017 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00033 -0.00040 -0.00004 -0.00013 -0.05275 35 2PZ 0.00053 0.00052 0.00012 0.00016 0.07294 36 3S 0.01051 0.00981 -0.00114 -0.00153 0.25574 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00015 0.00029 0.00022 0.00039 -0.02721 39 3PZ -0.00027 -0.00028 -0.00051 -0.00057 0.03600 40 4XX -0.00566 -0.00541 0.00029 0.00049 0.00534 41 4YY -0.00566 -0.00555 0.00012 0.00026 0.01273 42 4ZZ -0.00584 -0.00563 -0.00012 -0.00003 0.01933 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00016 0.00015 0.00035 0.00034 -0.01172 46 4 F 1S -0.70216 0.70221 0.00004 -0.00006 -0.13568 47 2S -0.01395 0.01419 0.00045 -0.00062 0.31017 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00033 0.00040 0.00004 -0.00013 0.05275 50 2PZ -0.00053 0.00052 0.00012 -0.00016 0.07294 51 3S -0.01051 0.00981 -0.00114 0.00153 0.25574 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00015 -0.00029 -0.00022 0.00039 0.02721 54 3PZ 0.00027 -0.00028 -0.00051 0.00057 0.03600 55 4XX 0.00566 -0.00541 0.00029 -0.00049 0.00534 56 4YY 0.00566 -0.00555 0.00012 -0.00026 0.01273 57 4ZZ 0.00584 -0.00563 -0.00012 0.00003 0.01933 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00016 -0.00015 -0.00035 0.00034 0.01172 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.31549 -1.02669 -0.71843 -0.65134 -0.57376 1 1 N 1S -0.05015 -0.12775 -0.10087 -0.00794 0.00000 2 2S 0.10243 0.29152 0.23296 0.02221 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28910 4 2PY 0.06103 -0.23095 0.12448 0.24781 0.00000 5 2PZ -0.08236 0.01407 -0.08252 -0.18372 0.00000 6 3S 0.05308 0.18407 0.27848 0.01061 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.14607 8 3PY -0.00076 -0.04665 -0.00535 0.06388 0.00000 9 3PZ 0.00182 -0.00134 -0.00866 -0.04487 0.00000 10 4XX -0.00757 -0.00838 -0.00627 -0.00132 0.00000 11 4YY -0.00978 0.01945 -0.01539 -0.01167 0.00000 12 4ZZ 0.01430 -0.01739 0.00595 0.02026 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01378 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02201 15 4YZ -0.01615 0.01018 -0.01253 -0.00685 0.00000 16 2 N 1S 0.05015 -0.12775 0.10087 -0.00794 0.00000 17 2S -0.10243 0.29152 -0.23296 0.02221 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.28910 19 2PY 0.06103 0.23095 0.12448 -0.24781 0.00000 20 2PZ 0.08236 0.01407 0.08252 -0.18372 0.00000 21 3S -0.05308 0.18407 -0.27848 0.01061 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.14607 23 3PY -0.00076 0.04665 -0.00535 -0.06388 0.00000 24 3PZ -0.00182 -0.00134 0.00866 -0.04487 0.00000 25 4XX 0.00757 -0.00838 0.00627 -0.00132 0.00000 26 4YY 0.00978 0.01945 0.01539 -0.01167 0.00000 27 4ZZ -0.01430 -0.01739 -0.00595 0.02026 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01378 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02201 30 4YZ -0.01615 -0.01018 -0.01253 0.00685 0.00000 31 3 F 1S -0.15232 0.08311 0.07311 0.05467 0.00000 32 2S 0.34482 -0.18376 -0.15421 -0.09944 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.33605 34 2PY -0.04399 -0.04068 -0.13014 -0.13266 0.00000 35 2PZ 0.07403 0.02653 0.28164 0.32832 0.00000 36 3S 0.30744 -0.22197 -0.25502 -0.22075 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.21527 38 3PY -0.02376 -0.01669 -0.07177 -0.07212 0.00000 39 3PZ 0.03892 0.01692 0.15898 0.18990 0.00000 40 4XX 0.00466 -0.00221 -0.00335 0.00403 0.00000 41 4YY 0.00906 0.00351 0.00283 0.00596 0.00000 42 4ZZ 0.01792 0.00343 0.01992 0.02460 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01297 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01668 45 4YZ -0.01041 -0.00753 -0.01247 -0.01002 0.00000 46 4 F 1S 0.15232 0.08311 -0.07311 0.05467 0.00000 47 2S -0.34482 -0.18376 0.15421 -0.09944 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.33605 49 2PY -0.04399 0.04068 -0.13014 0.13266 0.00000 50 2PZ -0.07403 0.02653 -0.28164 0.32832 0.00000 51 3S -0.30744 -0.22197 0.25502 -0.22075 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.21527 53 3PY -0.02376 0.01669 -0.07177 0.07212 0.00000 54 3PZ -0.03892 0.01692 -0.15898 0.18990 0.00000 55 4XX -0.00466 -0.00221 0.00335 0.00403 0.00000 56 4YY -0.00906 0.00351 -0.00283 0.00596 0.00000 57 4ZZ -0.01792 0.00343 -0.01992 0.02460 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.01297 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01668 60 4YZ -0.01041 0.00753 -0.01247 0.01002 0.00000 11 12 13 14 15 (A1)--O (A2)--O (B2)--O (B1)--O (A1)--O Eigenvalues -- -0.56927 -0.50967 -0.49100 -0.35675 -0.35554 1 1 N 1S -0.04131 0.00000 -0.01810 0.00000 -0.03332 2 2S 0.09287 0.00000 0.04023 0.00000 0.04473 3 2PX 0.00000 0.13874 0.00000 0.36315 0.00000 4 2PY 0.13472 0.00000 0.07240 0.00000 0.29043 5 2PZ 0.20646 0.00000 0.12508 0.00000 0.26680 6 3S 0.13811 0.00000 0.03251 0.00000 0.19382 7 3PX 0.00000 0.09397 0.00000 0.20896 0.00000 8 3PY 0.06905 0.00000 0.09237 0.00000 0.12050 9 3PZ 0.09710 0.00000 0.03977 0.00000 0.15254 10 4XX 0.00543 0.00000 0.00187 0.00000 0.00250 11 4YY 0.00814 0.00000 0.01144 0.00000 -0.02222 12 4ZZ -0.02030 0.00000 -0.01996 0.00000 -0.00193 13 4XY 0.00000 0.01071 0.00000 -0.03497 0.00000 14 4XZ 0.00000 -0.01892 0.00000 0.00102 0.00000 15 4YZ -0.02475 0.00000 -0.00659 0.00000 -0.02152 16 2 N 1S -0.04131 0.00000 0.01810 0.00000 -0.03332 17 2S 0.09287 0.00000 -0.04023 0.00000 0.04473 18 2PX 0.00000 -0.13874 0.00000 0.36315 0.00000 19 2PY -0.13472 0.00000 0.07240 0.00000 -0.29043 20 2PZ 0.20646 0.00000 -0.12508 0.00000 0.26680 21 3S 0.13811 0.00000 -0.03251 0.00000 0.19382 22 3PX 0.00000 -0.09397 0.00000 0.20896 0.00000 23 3PY -0.06905 0.00000 0.09237 0.00000 -0.12050 24 3PZ 0.09710 0.00000 -0.03977 0.00000 0.15254 25 4XX 0.00543 0.00000 -0.00187 0.00000 0.00250 26 4YY 0.00814 0.00000 -0.01144 0.00000 -0.02222 27 4ZZ -0.02030 0.00000 0.01996 0.00000 -0.00193 28 4XY 0.00000 0.01071 0.00000 0.03497 0.00000 29 4XZ 0.00000 0.01892 0.00000 0.00102 0.00000 30 4YZ 0.02475 0.00000 -0.00659 0.00000 0.02152 31 3 F 1S -0.00568 0.00000 -0.00120 0.00000 0.00085 32 2S 0.02069 0.00000 -0.00463 0.00000 -0.01943 33 2PX 0.00000 0.44991 0.00000 -0.34900 0.00000 34 2PY 0.32111 0.00000 0.43791 0.00000 -0.27943 35 2PZ 0.13822 0.00000 0.13597 0.00000 -0.15725 36 3S 0.00454 0.00000 0.00165 0.00000 0.03147 37 3PX 0.00000 0.29373 0.00000 -0.25950 0.00000 38 3PY 0.21371 0.00000 0.28323 0.00000 -0.21318 39 3PZ 0.08857 0.00000 0.07881 0.00000 -0.11684 40 4XX 0.00667 0.00000 -0.00165 0.00000 -0.00749 41 4YY -0.01504 0.00000 -0.01559 0.00000 -0.00529 42 4ZZ 0.01771 0.00000 0.00637 0.00000 -0.00847 43 4XY 0.00000 -0.01065 0.00000 0.00121 0.00000 44 4XZ 0.00000 0.01699 0.00000 -0.00032 0.00000 45 4YZ 0.00837 0.00000 0.01281 0.00000 0.00272 46 4 F 1S -0.00568 0.00000 0.00120 0.00000 0.00085 47 2S 0.02069 0.00000 0.00463 0.00000 -0.01943 48 2PX 0.00000 -0.44991 0.00000 -0.34900 0.00000 49 2PY -0.32111 0.00000 0.43791 0.00000 0.27943 50 2PZ 0.13822 0.00000 -0.13597 0.00000 -0.15725 51 3S 0.00454 0.00000 -0.00165 0.00000 0.03147 52 3PX 0.00000 -0.29373 0.00000 -0.25950 0.00000 53 3PY -0.21371 0.00000 0.28323 0.00000 0.21318 54 3PZ 0.08857 0.00000 -0.07881 0.00000 -0.11684 55 4XX 0.00667 0.00000 0.00165 0.00000 -0.00749 56 4YY -0.01504 0.00000 0.01559 0.00000 -0.00529 57 4ZZ 0.01771 0.00000 -0.00637 0.00000 -0.00847 58 4XY 0.00000 -0.01065 0.00000 -0.00121 0.00000 59 4XZ 0.00000 -0.01699 0.00000 -0.00032 0.00000 60 4YZ -0.00837 0.00000 0.01281 0.00000 -0.00272 16 17 18 19 20 (B2)--O (A2)--V (A1)--V 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0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00179 42 4ZZ 0.00026 0.00442 43 4XY 0.00000 0.00000 0.00057 44 4XZ 0.00000 0.00000 0.00000 0.00113 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00160 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 -0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00019 -0.00007 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08625 47 2S -0.05248 0.57098 48 2PX 0.00000 0.00000 0.87429 49 2PY 0.00000 0.00000 0.00000 0.83220 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.70640 51 3S -0.04013 0.44129 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.29477 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27547 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.21891 55 4XX -0.00044 0.00367 0.00000 0.00000 0.00000 56 4YY -0.00047 0.00479 0.00000 0.00000 0.00000 57 4ZZ -0.00048 0.00581 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.65224 52 3PX 0.00000 0.39992 53 3PY 0.00000 0.00000 0.36841 54 3PZ 0.00000 0.00000 0.00000 0.27505 55 4XX 0.00443 0.00000 0.00000 0.00000 0.00053 56 4YY 0.00441 0.00000 0.00000 0.00000 0.00011 57 4ZZ -0.00139 0.00000 0.00000 0.00000 0.00031 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00179 57 4ZZ 0.00026 0.00442 58 4XY 0.00000 0.00000 0.00057 59 4XZ 0.00000 0.00000 0.00000 0.00113 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00160 Gross orbital populations: 1 1 1 N 1S 1.99262 2 2S 0.88460 3 2PX 0.69416 4 2PY 0.79530 5 2PZ 0.77921 6 3S 0.81977 7 3PX 0.39337 8 3PY 0.16271 9 3PZ 0.25573 10 4XX -0.01240 11 4YY 0.01381 12 4ZZ -0.00063 13 4XY 0.01936 14 4XZ 0.00993 15 4YZ 0.02654 16 2 N 1S 1.99262 17 2S 0.88460 18 2PX 0.69416 19 2PY 0.79530 20 2PZ 0.77921 21 3S 0.81977 22 3PX 0.39337 23 3PY 0.16271 24 3PZ 0.25573 25 4XX -0.01240 26 4YY 0.01381 27 4ZZ -0.00063 28 4XY 0.01936 29 4XZ 0.00993 30 4YZ 0.02654 31 3 F 1S 1.99337 32 2S 0.96562 33 2PX 1.17752 34 2PY 1.13383 35 2PZ 0.98719 36 3S 0.94491 37 3PX 0.69836 38 3PY 0.65971 39 3PZ 0.53215 40 4XX 0.00833 41 4YY 0.01700 42 4ZZ 0.03073 43 4XY 0.00222 44 4XZ 0.00507 45 4YZ 0.00992 46 4 F 1S 1.99337 47 2S 0.96562 48 2PX 1.17752 49 2PY 1.13383 50 2PZ 0.98719 51 3S 0.94491 52 3PX 0.69836 53 3PY 0.65971 54 3PZ 0.53215 55 4XX 0.00833 56 4YY 0.01700 57 4ZZ 0.03073 58 4XY 0.00222 59 4XZ 0.00507 60 4YZ 0.00992 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.581824 0.183245 0.108230 -0.039208 2 N 0.183245 6.581824 -0.039208 0.108230 3 F 0.108230 -0.039208 9.093458 0.003430 4 F -0.039208 0.108230 0.003430 9.093458 Mulliken charges: 1 1 N 0.165910 2 N 0.165910 3 F -0.165910 4 F -0.165910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.165910 2 N 0.165910 3 F -0.165910 4 F -0.165910 Electronic spatial extent (au): = 200.4674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8513 Tot= 0.8513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0484 YY= -20.7098 ZZ= -21.4912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3680 YY= -0.2933 ZZ= -1.0747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.4829 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4296 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5254 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6821 YYYY= -123.6429 ZZZZ= -53.7644 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.3825 XXZZ= -11.0208 YYZZ= -30.7457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208486346692D+02 E-N=-9.730942624591D+02 KE= 3.071682086242D+02 Symmetry A1 KE= 1.466394929793D+02 Symmetry A2 KE= 6.111310898131D+00 Symmetry B1 KE= 1.017573110584D+01 Symmetry B2 KE= 1.442416736410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -24.779864 37.082754 2 (A1)--O -24.779863 37.084662 3 (A1)--O -14.497763 21.963267 4 (B2)--O -14.497207 21.967814 5 (A1)--O -1.359260 3.241096 6 (B2)--O -1.315493 3.652609 7 (A1)--O -1.026690 2.864876 8 (B2)--O -0.718433 3.232217 9 (A1)--O -0.651341 2.989963 10 (B1)--O -0.573762 2.299347 11 (A1)--O -0.569273 2.413414 12 (A2)--O -0.509669 3.055655 13 (B2)--O -0.490997 3.190968 14 (B1)--O -0.356752 2.788519 15 (A1)--O -0.355538 2.762469 16 (B2)--O -0.344083 2.994474 17 (A2)--V -0.062481 2.652762 18 (A1)--V 0.050071 3.675438 19 (B2)--V 0.216349 4.198731 20 (B2)--V 0.374530 2.808660 21 (A1)--V 0.546144 2.227637 22 (B2)--V 0.615159 2.877005 23 (B1)--V 0.616760 2.525379 24 (A1)--V 0.619809 1.930866 25 (A1)--V 0.672951 2.423696 26 (B2)--V 0.687481 2.216273 27 (A2)--V 0.734733 2.577952 28 (A1)--V 1.029218 3.090604 29 (B2)--V 1.065715 3.248738 30 (A1)--V 1.101937 3.855137 31 (B1)--V 1.136113 4.416049 32 (B2)--V 1.168505 2.727647 33 (A2)--V 1.228274 4.456178 34 (B1)--V 1.347974 2.609130 35 (B2)--V 1.359131 4.109512 36 (A1)--V 1.377853 2.780487 37 (B1)--V 1.406340 2.670561 38 (A2)--V 1.564021 2.801062 39 (A1)--V 1.605931 3.670783 40 (B2)--V 1.737396 3.590470 41 (A2)--V 1.758368 2.808258 42 (A1)--V 1.770287 2.983575 43 (B1)--V 1.844130 2.936396 44 (B2)--V 1.867010 3.189419 45 (B2)--V 1.938175 3.347316 46 (A1)--V 1.956092 3.808466 47 (A1)--V 2.163800 3.606756 48 (B1)--V 2.342393 3.633430 49 (B2)--V 2.379929 4.242215 50 (A2)--V 2.392559 3.697115 51 (A1)--V 2.507039 4.097263 52 (B2)--V 2.643602 4.933898 53 (A2)--V 2.708706 4.014707 54 (A1)--V 2.869959 5.828922 55 (B2)--V 2.885797 5.706119 56 (B2)--V 3.140292 5.973595 57 (A1)--V 3.393848 8.997130 58 (A1)--V 3.881937 11.230381 59 (B2)--V 3.920626 9.169997 60 (B2)--V 4.549327 12.161590 Total kinetic energy from orbitals= 3.071682086242D+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 Analyzing the SCF density Job title: leeryan_n2f2_optf Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99964 -14.36677 2 N 1 S Val( 2S) 1.46543 -0.62627 3 N 1 S Ryd( 3S) 0.01229 1.01285 4 N 1 S Ryd( 4S) 0.00014 3.50269 5 N 1 px Val( 2p) 1.10006 -0.26917 6 N 1 px Ryd( 3p) 0.00060 0.67906 7 N 1 py Val( 2p) 1.09564 -0.21795 8 N 1 py Ryd( 3p) 0.01224 0.67460 9 N 1 pz Val( 2p) 1.10102 -0.22673 10 N 1 pz Ryd( 3p) 0.00758 0.75895 11 N 1 dxy Ryd( 3d) 0.00371 1.96745 12 N 1 dxz Ryd( 3d) 0.00223 1.88431 13 N 1 dyz Ryd( 3d) 0.00367 2.31478 14 N 1 dx2y2 Ryd( 3d) 0.00131 2.40095 15 N 1 dz2 Ryd( 3d) 0.00303 2.29253 16 N 2 S Cor( 1S) 1.99964 -14.36677 17 N 2 S Val( 2S) 1.46543 -0.62627 18 N 2 S Ryd( 3S) 0.01229 1.01285 19 N 2 S Ryd( 4S) 0.00014 3.50269 20 N 2 px Val( 2p) 1.10006 -0.26917 21 N 2 px Ryd( 3p) 0.00060 0.67906 22 N 2 py Val( 2p) 1.09564 -0.21795 23 N 2 py Ryd( 3p) 0.01224 0.67460 24 N 2 pz Val( 2p) 1.10102 -0.22673 25 N 2 pz Ryd( 3p) 0.00758 0.75895 26 N 2 dxy Ryd( 3d) 0.00371 1.96745 27 N 2 dxz Ryd( 3d) 0.00223 1.88431 28 N 2 dyz Ryd( 3d) 0.00367 2.31478 29 N 2 dx2y2 Ryd( 3d) 0.00131 2.40095 30 N 2 dz2 Ryd( 3d) 0.00303 2.29253 31 F 3 S Cor( 1S) 1.99994 -24.56131 32 F 3 S Val( 2S) 1.85202 -1.29951 33 F 3 S Ryd( 3S) 0.00194 1.65719 34 F 3 S Ryd( 4S) 0.00012 3.37142 35 F 3 px Val( 2p) 1.89055 -0.46447 36 F 3 px Ryd( 3p) 0.00074 1.19681 37 F 3 py Val( 2p) 1.83883 -0.46699 38 F 3 py Ryd( 3p) 0.00115 1.33448 39 F 3 pz Val( 2p) 1.59989 -0.45751 40 F 3 pz Ryd( 3p) 0.00037 1.54069 41 F 3 dxy Ryd( 3d) 0.00072 1.83535 42 F 3 dxz Ryd( 3d) 0.00138 1.95951 43 F 3 dyz Ryd( 3d) 0.00153 2.45541 44 F 3 dx2y2 Ryd( 3d) 0.00067 1.88884 45 F 3 dz2 Ryd( 3d) 0.00156 2.37272 46 F 4 S Cor( 1S) 1.99994 -24.56131 47 F 4 S Val( 2S) 1.85202 -1.29951 48 F 4 S Ryd( 3S) 0.00194 1.65719 49 F 4 S Ryd( 4S) 0.00012 3.37142 50 F 4 px Val( 2p) 1.89055 -0.46447 51 F 4 px Ryd( 3p) 0.00074 1.19681 52 F 4 py Val( 2p) 1.83883 -0.46699 53 F 4 py Ryd( 3p) 0.00115 1.33448 54 F 4 pz Val( 2p) 1.59989 -0.45751 55 F 4 pz Ryd( 3p) 0.00037 1.54069 56 F 4 dxy Ryd( 3d) 0.00072 1.83535 57 F 4 dxz Ryd( 3d) 0.00138 1.95951 58 F 4 dyz Ryd( 3d) 0.00153 2.45541 59 F 4 dx2y2 Ryd( 3d) 0.00067 1.88884 60 F 4 dz2 Ryd( 3d) 0.00156 2.37272 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.19141 1.99964 4.76215 0.04680 6.80859 N 2 0.19141 1.99964 4.76215 0.04680 6.80859 F 3 -0.19141 1.99994 7.18129 0.01018 9.19141 F 4 -0.19141 1.99994 7.18129 0.01018 9.19141 ======================================================================= * Total * 0.00000 7.99916 23.88687 0.11397 32.00000 Natural Population -------------------------------------------------------- Core 7.99916 ( 99.9895% of 8) Valence 23.88687 ( 99.5286% of 24) Natural Minimal Basis 31.88603 ( 99.6438% of 32) Natural Rydberg Basis 0.11397 ( 0.3562% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.47)2p( 3.30)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.47)2p( 3.30)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.85)2p( 5.33)3d( 0.01) F 4 [core]2S( 1.85)2p( 5.33)3d( 0.01) 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 31.57052 0.42948 4 4 0 8 2 1 0.16 2(2) 1.90 30.77948 1.22052 4 6 0 6 1 1 0.94 3(3) 1.90 31.57052 0.42948 4 4 0 8 2 1 0.16 4(1) 1.80 31.57052 0.42948 4 4 0 8 0 1 0.16 5(2) 1.80 31.57052 0.42948 4 4 0 8 0 1 0.16 6(1) 1.70 31.57052 0.42948 4 4 0 8 0 1 0.16 7(2) 1.70 31.57052 0.42948 4 4 0 8 0 1 0.16 8(1) 1.60 31.57052 0.42948 4 4 0 8 0 1 0.16 9(2) 1.60 31.57052 0.42948 4 4 0 8 0 1 0.16 10(1) 1.50 31.57052 0.42948 4 4 0 8 0 1 0.16 11(2) 1.50 31.57052 0.42948 4 4 0 8 0 1 0.16 12(1) 1.90 31.57052 0.42948 4 4 0 8 2 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99915 ( 99.989% of 8) Valence Lewis 23.57137 ( 98.214% of 24) ================== ============================ Total Lewis 31.57052 ( 98.658% of 32) ----------------------------------------------------- Valence non-Lewis 0.38059 ( 1.189% of 32) Rydberg non-Lewis 0.04889 ( 0.153% of 32) ================== ============================ Total non-Lewis 0.42948 ( 1.342% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99823) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.0548 -0.0252 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0548 -0.0252 0.0000 0.0000 0.0000 2. (1.99305) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.99%)p 2.03( 66.85%)d 0.01( 0.17%) 0.0000 -0.5709 0.0622 0.0022 0.0000 0.0000 0.8089 0.0438 0.1097 -0.0142 0.0000 0.0000 -0.0262 0.0282 0.0146 ( 50.00%) 0.7071* N 2 s( 32.99%)p 2.03( 66.85%)d 0.01( 0.17%) 0.0000 -0.5709 0.0622 0.0022 0.0000 0.0000 -0.8089 -0.0438 0.1097 -0.0142 0.0000 0.0000 0.0262 0.0282 0.0146 3. (1.99184) BD ( 1) N 1 - F 3 ( 34.72%) 0.5892* N 1 s( 16.82%)p 4.93( 82.86%)d 0.02( 0.33%) -0.0001 -0.4051 0.0630 -0.0065 0.0000 0.0000 -0.3949 -0.0728 0.8153 0.0508 0.0000 0.0000 0.0273 0.0054 -0.0498 ( 65.28%) 0.8080* F 3 s( 21.10%)p 3.73( 78.76%)d 0.01( 0.14%) 0.0000 -0.4588 0.0232 -0.0005 0.0000 0.0000 0.4569 -0.0062 -0.7608 0.0084 0.0000 0.0000 0.0306 0.0105 -0.0181 4. (1.99184) BD ( 1) N 2 - F 4 ( 34.72%) 0.5892* N 2 s( 16.82%)p 4.93( 82.86%)d 0.02( 0.33%) -0.0001 -0.4051 0.0630 -0.0065 0.0000 0.0000 0.3949 0.0728 0.8153 0.0508 0.0000 0.0000 -0.0273 0.0054 -0.0498 ( 65.28%) 0.8080* F 4 s( 21.10%)p 3.73( 78.76%)d 0.01( 0.14%) 0.0000 -0.4588 0.0232 -0.0005 0.0000 0.0000 -0.4569 0.0062 -0.7608 0.0084 0.0000 0.0000 -0.0306 0.0105 -0.0181 5. (1.99964) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99964) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 8. (1.99994) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 9. (1.93410) LP ( 1) N 1 s( 50.88%)p 0.96( 49.03%)d 0.00( 0.09%) -0.0003 0.7121 0.0411 -0.0001 0.0000 0.0000 0.4240 -0.0251 0.5557 -0.0328 0.0000 0.0000 -0.0227 0.0111 -0.0149 10. (1.93410) LP ( 1) N 2 s( 50.88%)p 0.96( 49.03%)d 0.00( 0.09%) -0.0003 0.7121 0.0411 -0.0001 0.0000 0.0000 -0.4240 0.0251 0.5557 -0.0328 0.0000 0.0000 0.0227 0.0111 -0.0149 11. (1.99481) LP ( 1) F 3 s( 70.30%)p 0.42( 29.69%)d 0.00( 0.01%) -0.0001 0.8384 0.0091 -0.0005 0.0000 0.0000 -0.0607 -0.0038 -0.5415 0.0030 0.0000 0.0000 -0.0005 -0.0028 -0.0086 12. (1.97693) LP ( 2) F 3 s( 8.65%)p10.56( 91.29%)d 0.01( 0.06%) -0.0001 0.2940 -0.0058 0.0001 0.0000 0.0000 0.8869 0.0040 0.3553 -0.0001 0.0000 0.0000 0.0112 0.0130 0.0178 13. (1.89236) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0254 0.0000 0.0000 0.0000 14. (1.99481) LP ( 1) F 4 s( 70.30%)p 0.42( 29.69%)d 0.00( 0.01%) -0.0001 0.8384 0.0091 -0.0005 0.0000 0.0000 0.0607 0.0038 -0.5415 0.0030 0.0000 0.0000 0.0005 -0.0028 -0.0086 15. (1.97693) LP ( 2) F 4 s( 8.65%)p10.56( 91.29%)d 0.01( 0.06%) -0.0001 0.2940 -0.0058 0.0001 0.0000 0.0000 -0.8869 -0.0040 0.3553 -0.0001 0.0000 0.0000 -0.0112 0.0130 0.0178 16. (1.89236) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0032 0.0000 0.0000 0.0000 0.0000 0.0175 0.0254 0.0000 0.0000 0.0000 17. (0.00973) RY*( 1) N 1 s( 0.40%)p99.99( 88.32%)d28.31( 11.28%) 0.0000 0.0047 0.0410 0.0477 0.0000 0.0000 -0.0743 0.9249 0.0725 -0.1305 0.0000 0.0000 -0.3114 -0.0079 0.1256 18. (0.00401) RY*( 2) N 1 s( 10.02%)p 5.37( 53.81%)d 3.61( 36.17%) 0.0000 -0.0088 0.2947 -0.1153 0.0000 0.0000 -0.0388 0.0133 -0.0003 -0.7324 0.0000 0.0000 0.4862 0.2101 0.2849 19. (0.00327) RY*( 3) N 1 s( 55.47%)p 0.51( 28.44%)d 0.29( 16.09%) 0.0000 0.0456 0.7392 0.0790 0.0000 0.0000 -0.0195 0.0241 -0.0575 0.5293 0.0000 0.0000 0.0823 0.2001 0.3378 20. (0.00271) RY*( 4) N 1 s( 0.00%)p 1.00( 3.93%)d24.45( 96.07%) 0.0000 0.0000 0.0000 0.0000 0.0220 -0.1970 0.0000 0.0000 0.0000 0.0000 0.7354 -0.6480 0.0000 0.0000 0.0000 21. (0.00031) RY*( 5) N 1 s( 0.00%)p 1.00( 82.58%)d 0.21( 17.42%) 0.0000 0.0000 0.0000 0.0000 -0.0068 0.9087 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.4023 0.0000 0.0000 0.0000 22. (0.00007) RY*( 6) N 1 s( 32.79%)p 0.75( 24.52%)d 1.30( 42.69%) 23. (0.00002) RY*( 7) N 1 s( 80.97%)p 0.02( 1.35%)d 0.22( 17.68%) 24. (0.00001) RY*( 8) N 1 s( 7.17%)p 0.59( 4.21%)d12.35( 88.61%) 25. (0.00000) RY*( 9) N 1 s( 12.50%)p 0.05( 0.60%)d 6.95( 86.90%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 13.85%)d 6.22( 86.15%) 27. (0.00973) RY*( 1) N 2 s( 0.40%)p99.99( 88.32%)d28.31( 11.28%) 0.0000 0.0047 0.0410 0.0477 0.0000 0.0000 0.0743 -0.9249 0.0725 -0.1305 0.0000 0.0000 0.3114 -0.0079 0.1256 28. (0.00401) RY*( 2) N 2 s( 10.02%)p 5.37( 53.81%)d 3.61( 36.17%) 0.0000 -0.0088 0.2947 -0.1153 0.0000 0.0000 0.0388 -0.0133 -0.0003 -0.7324 0.0000 0.0000 -0.4862 0.2101 0.2849 29. (0.00327) RY*( 3) N 2 s( 55.47%)p 0.51( 28.44%)d 0.29( 16.09%) 0.0000 0.0456 0.7392 0.0790 0.0000 0.0000 0.0195 -0.0241 -0.0575 0.5293 0.0000 0.0000 -0.0823 0.2001 0.3378 30. (0.00271) RY*( 4) N 2 s( 0.00%)p 1.00( 3.93%)d24.45( 96.07%) 0.0000 0.0000 0.0000 0.0000 -0.0220 0.1970 0.0000 0.0000 0.0000 0.0000 0.7354 0.6480 0.0000 0.0000 0.0000 31. (0.00031) RY*( 5) N 2 s( 0.00%)p 1.00( 82.58%)d 0.21( 17.42%) 0.0000 0.0000 0.0000 0.0000 -0.0068 0.9087 0.0000 0.0000 0.0000 0.0000 0.1109 -0.4023 0.0000 0.0000 0.0000 32. (0.00007) RY*( 6) N 2 s( 32.79%)p 0.75( 24.52%)d 1.30( 42.69%) 33. (0.00002) RY*( 7) N 2 s( 80.97%)p 0.02( 1.35%)d 0.22( 17.68%) 34. (0.00001) RY*( 8) N 2 s( 7.17%)p 0.59( 4.21%)d12.35( 88.61%) 35. (0.00000) RY*( 9) N 2 s( 12.50%)p 0.05( 0.60%)d 6.95( 86.90%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 13.85%)d 6.22( 86.15%) 37. (0.00256) RY*( 1) F 3 s( 42.51%)p 0.97( 41.11%)d 0.39( 16.38%) 0.0000 0.0045 0.6509 -0.0371 0.0000 0.0000 -0.0125 -0.6259 0.0171 -0.1374 0.0000 0.0000 0.1927 0.2116 0.2861 38. (0.00102) RY*( 2) F 3 s( 0.00%)p 1.00( 70.71%)d 0.41( 29.29%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.8408 0.0000 0.0000 0.0000 0.0000 0.3572 -0.4066 0.0000 0.0000 0.0000 39. (0.00050) RY*( 3) F 3 s( 45.96%)p 1.01( 46.44%)d 0.17( 7.60%) 0.0000 0.0043 0.5040 0.4533 0.0000 0.0000 -0.0011 0.2040 0.0216 0.6499 0.0000 0.0000 0.0147 -0.1425 -0.2356 40. (0.00018) RY*( 4) F 3 s( 2.50%)p11.56( 28.93%)d27.40( 68.57%) 0.0000 0.0025 -0.0846 0.1337 0.0000 0.0000 0.0140 -0.4913 0.0155 -0.2179 0.0000 0.0000 0.0738 -0.5598 -0.6057 41. (0.00001) RY*( 5) F 3 s( 69.40%)p 0.35( 24.34%)d 0.09( 6.26%) 42. (0.00001) RY*( 6) F 3 s( 0.00%)p 1.00( 13.63%)d 6.34( 86.37%) 43. (0.00002) RY*( 7) F 3 s( 5.08%)p 0.48( 2.43%)d18.19( 92.48%) 44. (0.00001) RY*( 8) F 3 s( 2.03%)p 1.18( 2.41%)d46.98( 95.56%) 45. (0.00002) RY*( 9) F 3 s( 32.46%)p 1.68( 54.59%)d 0.40( 12.94%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 15.76%)d 5.35( 84.24%) 47. (0.00256) RY*( 1) F 4 s( 42.51%)p 0.97( 41.11%)d 0.39( 16.38%) 0.0000 0.0045 0.6509 -0.0371 0.0000 0.0000 0.0125 0.6259 0.0171 -0.1374 0.0000 0.0000 -0.1927 0.2116 0.2861 48. (0.00102) RY*( 2) F 4 s( 0.00%)p 1.00( 70.71%)d 0.41( 29.29%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.8408 0.0000 0.0000 0.0000 0.0000 -0.3572 -0.4066 0.0000 0.0000 0.0000 49. (0.00050) RY*( 3) F 4 s( 45.96%)p 1.01( 46.44%)d 0.17( 7.60%) 0.0000 0.0043 0.5040 0.4533 0.0000 0.0000 0.0011 -0.2040 0.0216 0.6499 0.0000 0.0000 -0.0147 -0.1425 -0.2356 50. (0.00018) RY*( 4) F 4 s( 2.50%)p11.56( 28.93%)d27.40( 68.57%) 0.0000 0.0025 -0.0846 0.1337 0.0000 0.0000 -0.0140 0.4913 0.0155 -0.2179 0.0000 0.0000 -0.0738 -0.5598 -0.6057 51. (0.00001) RY*( 5) F 4 s( 69.40%)p 0.35( 24.34%)d 0.09( 6.26%) 52. (0.00001) RY*( 6) F 4 s( 0.00%)p 1.00( 13.63%)d 6.34( 86.37%) 53. (0.00002) RY*( 7) F 4 s( 5.08%)p 0.48( 2.43%)d18.19( 92.48%) 54. (0.00001) RY*( 8) F 4 s( 2.03%)p 1.18( 2.41%)d46.98( 95.56%) 55. (0.00002) RY*( 9) F 4 s( 32.46%)p 1.68( 54.59%)d 0.40( 12.94%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 15.76%)d 5.35( 84.24%) 57. (0.20894) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0103 0.0000 0.0000 0.0000 0.0000 -0.0548 -0.0252 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0103 0.0000 0.0000 0.0000 0.0000 0.0548 -0.0252 0.0000 0.0000 0.0000 58. (0.04047) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.99%)p 2.03( 66.85%)d 0.01( 0.17%) 0.0000 -0.5709 0.0622 0.0022 0.0000 0.0000 0.8089 0.0438 0.1097 -0.0142 0.0000 0.0000 -0.0262 0.0282 0.0146 ( 50.00%) -0.7071* N 2 s( 32.99%)p 2.03( 66.85%)d 0.01( 0.17%) 0.0000 -0.5709 0.0622 0.0022 0.0000 0.0000 -0.8089 -0.0438 0.1097 -0.0142 0.0000 0.0000 0.0262 0.0282 0.0146 59. (0.06559) BD*( 1) N 1 - F 3 ( 65.28%) 0.8080* N 1 s( 16.82%)p 4.93( 82.86%)d 0.02( 0.33%) -0.0001 -0.4051 0.0630 -0.0065 0.0000 0.0000 -0.3949 -0.0728 0.8153 0.0508 0.0000 0.0000 0.0273 0.0054 -0.0498 ( 34.72%) -0.5892* F 3 s( 21.10%)p 3.73( 78.76%)d 0.01( 0.14%) 0.0000 -0.4588 0.0232 -0.0005 0.0000 0.0000 0.4569 -0.0062 -0.7608 0.0084 0.0000 0.0000 0.0306 0.0105 -0.0181 60. (0.06559) BD*( 1) N 2 - F 4 ( 65.28%) 0.8080* N 2 s( 16.82%)p 4.93( 82.86%)d 0.02( 0.33%) -0.0001 -0.4051 0.0630 -0.0065 0.0000 0.0000 0.3949 0.0728 0.8153 0.0508 0.0000 0.0000 -0.0273 0.0054 -0.0498 ( 34.72%) -0.5892* F 4 s( 21.10%)p 3.73( 78.76%)d 0.01( 0.14%) 0.0000 -0.4588 0.0232 -0.0005 0.0000 0.0000 -0.4569 0.0062 -0.7608 0.0084 0.0000 0.0000 -0.0306 0.0105 -0.0181 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 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 96.4 270.0 6.4 96.4 90.0 6.4 3. BD ( 1) N 1 - F 3 150.0 90.0 151.6 90.0 1.6 -- -- -- 4. BD ( 1) N 2 - F 4 150.0 270.0 151.6 270.0 1.6 -- -- -- 9. LP ( 1) N 1 -- -- 37.3 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 37.3 270.0 -- -- -- -- 11. LP ( 1) F 3 -- -- 173.2 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 68.3 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 1) F 4 -- -- 173.2 90.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 68.3 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 0.98 1.84 0.038 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 0.98 1.84 0.038 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 0.83 2.72 0.042 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 0.83 2.72 0.042 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 0.76 2.38 0.038 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 0.59 1.58 0.027 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 0.88 1.27 0.030 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 0.76 2.38 0.038 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 0.59 1.58 0.027 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 0.88 1.27 0.030 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.50 15.26 0.175 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.54 14.58 0.136 5. CR ( 1) N 1 / 60. BD*( 1) N 2 - F 4 0.70 14.58 0.092 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.50 15.26 0.175 6. CR ( 1) N 2 / 59. BD*( 1) N 1 - F 3 0.70 14.58 0.092 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.54 14.58 0.136 7. CR ( 1) F 3 / 17. RY*( 1) N 1 0.94 25.45 0.139 7. CR ( 1) F 3 / 19. RY*( 3) N 1 0.58 25.79 0.109 8. CR ( 1) F 4 / 27. RY*( 1) N 2 0.94 25.45 0.139 8. CR ( 1) F 4 / 29. RY*( 3) N 2 0.58 25.79 0.109 9. LP ( 1) N 1 / 27. RY*( 1) N 2 4.46 1.40 0.071 9. LP ( 1) N 1 / 28. RY*( 2) N 2 0.79 1.83 0.034 9. LP ( 1) N 1 / 37. RY*( 1) F 3 0.79 2.16 0.037 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 0.74 0.72 0.021 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 17.66 0.72 0.100 10. LP ( 1) N 2 / 17. RY*( 1) N 1 4.46 1.40 0.071 10. LP ( 1) N 2 / 18. RY*( 2) N 1 0.79 1.83 0.034 10. LP ( 1) N 2 / 47. RY*( 1) F 4 0.79 2.16 0.037 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 17.66 0.72 0.100 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 0.74 0.72 0.021 11. LP ( 1) F 3 / 17. RY*( 1) N 1 1.59 1.96 0.050 11. LP ( 1) F 3 / 19. RY*( 3) N 1 2.34 2.30 0.066 12. LP ( 2) F 3 / 18. RY*( 2) N 1 2.53 1.86 0.062 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 9.79 1.05 0.091 13. LP ( 3) F 3 / 20. RY*( 4) N 1 2.26 2.42 0.068 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.69 1.32 0.028 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 29.67 0.38 0.098 14. LP ( 1) F 4 / 27. RY*( 1) N 2 1.59 1.96 0.050 14. LP ( 1) F 4 / 29. RY*( 3) N 2 2.34 2.30 0.066 15. LP ( 2) F 4 / 28. RY*( 2) N 2 2.53 1.86 0.062 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 9.79 1.05 0.091 16. LP ( 3) F 4 / 30. RY*( 4) N 2 2.26 2.42 0.068 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.69 1.32 0.028 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 29.67 0.38 0.098 57. BD*( 1) N 1 - N 2 / 20. RY*( 4) N 1 0.77 2.04 0.109 57. BD*( 1) N 1 - N 2 / 21. RY*( 5) N 1 0.94 0.93 0.082 57. BD*( 1) N 1 - N 2 / 30. RY*( 4) N 2 0.77 2.04 0.109 57. BD*( 1) N 1 - N 2 / 31. RY*( 5) N 2 0.94 0.93 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99823 -0.45559 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99305 -1.07125 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.99184 -1.06167 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.99184 -1.06167 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99964 -14.36716 27(v),59(g),60(v) 6. CR ( 1) N 2 1.99964 -14.36716 17(v),60(g),59(v) 7. CR ( 1) F 3 1.99994 -24.56178 17(v),19(v) 8. CR ( 1) F 4 1.99994 -24.56178 27(v),29(v) 9. LP ( 1) N 1 1.93410 -0.50887 60(v),27(v),37(v),28(v) 59(g) 10. LP ( 1) N 2 1.93410 -0.50887 59(v),17(v),47(v),18(v) 60(g) 11. LP ( 1) F 3 1.99481 -1.07127 19(v),17(v) 12. LP ( 2) F 3 1.97693 -0.53760 58(v),18(v) 13. LP ( 3) F 3 1.89236 -0.46527 57(v),20(v),21(v) 14. LP ( 1) F 4 1.99481 -1.07127 29(v),27(v) 15. LP ( 2) F 4 1.97693 -0.53760 58(v),28(v) 16. LP ( 3) F 4 1.89236 -0.46527 57(v),30(v),31(v) 17. RY*( 1) N 1 0.00973 0.88815 18. RY*( 2) N 1 0.00401 1.32269 19. RY*( 3) N 1 0.00327 1.23284 20. RY*( 4) N 1 0.00271 1.95667 21. RY*( 5) N 1 0.00031 0.85433 22. RY*( 6) N 1 0.00007 2.07755 23. RY*( 7) N 1 0.00002 3.02778 24. RY*( 8) N 1 0.00001 2.09388 25. RY*( 9) N 1 0.00000 2.27463 26. RY*( 10) N 1 0.00000 1.71873 27. RY*( 1) N 2 0.00973 0.88815 28. RY*( 2) N 2 0.00401 1.32269 29. RY*( 3) N 2 0.00327 1.23284 30. RY*( 4) N 2 0.00271 1.95667 31. RY*( 5) N 2 0.00031 0.85433 32. RY*( 6) N 2 0.00007 2.07755 33. RY*( 7) N 2 0.00002 3.02778 34. RY*( 8) N 2 0.00001 2.09388 35. RY*( 9) N 2 0.00000 2.27463 36. RY*( 10) N 2 0.00000 1.71873 37. RY*( 1) F 3 0.00256 1.65066 38. RY*( 2) F 3 0.00102 1.38294 39. RY*( 3) F 3 0.00050 1.71726 40. RY*( 4) F 3 0.00018 1.99109 41. RY*( 5) F 3 0.00001 3.26085 42. RY*( 6) F 3 0.00001 1.75139 43. RY*( 7) F 3 0.00002 2.17548 44. RY*( 8) F 3 0.00001 2.54880 45. RY*( 9) F 3 0.00002 1.27197 46. RY*( 10) F 3 0.00000 1.85815 47. RY*( 1) F 4 0.00256 1.65066 48. RY*( 2) F 4 0.00102 1.38294 49. RY*( 3) F 4 0.00050 1.71726 50. RY*( 4) F 4 0.00018 1.99109 51. RY*( 5) F 4 0.00001 3.26085 52. RY*( 6) F 4 0.00001 1.75139 53. RY*( 7) F 4 0.00002 2.17548 54. RY*( 8) F 4 0.00001 2.54880 55. RY*( 9) F 4 0.00002 1.27197 56. RY*( 10) F 4 0.00000 1.85815 57. BD*( 1) N 1 - N 2 0.20894 -0.08058 21(g),31(g),20(g),30(g) 58. BD*( 2) N 1 - N 2 0.04047 0.51508 59. BD*( 1) N 1 - F 3 0.06559 0.20788 60. BD*( 1) N 2 - F 4 0.06559 0.20788 ------------------------------- Total Lewis 31.57052 ( 98.6579%) Valence non-Lewis 0.38059 ( 1.1893%) Rydberg non-Lewis 0.04889 ( 0.1528%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.034831495 0.000008416 0.086879510 2 7 -0.034831496 0.000008416 0.086879510 3 9 -0.030459595 -0.000008416 -0.086879510 4 9 0.030459595 -0.000008416 -0.086879510 ------------------------------------------------------------------- Cartesian Forces: Max 0.086879510 RMS 0.053599003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090469660 RMS 0.057437960 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90258 R2 0.00000 0.73068 R3 0.00000 0.00000 0.73068 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 0 Eigenvalues --- 0.03517 0.25000 0.25000 0.73068 0.73068 Eigenvalues --- 0.90258 RFO step: Lambda=-3.34586847D-02 EMin= 3.51712299D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17171604 RMS(Int)= 0.01222567 Iteration 2 RMS(Cart)= 0.02455420 RMS(Int)= 0.00018830 Iteration 3 RMS(Cart)= 0.00016075 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32814 -0.00437 0.00000 -0.00467 -0.00467 2.32347 R2 2.41885 0.09047 0.00000 0.11839 0.11839 2.53724 R3 2.41885 0.09047 0.00000 0.11839 0.11839 2.53724 A1 2.09440 -0.04127 0.00000 -0.14559 -0.14559 1.94881 A2 2.09440 -0.04127 0.00000 -0.14559 -0.14559 1.94881 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.090470 0.000015 NO RMS Force 0.057438 0.000010 NO Maximum Displacement 0.275331 0.000060 NO RMS Displacement 0.191906 0.000040 NO Predicted change in Energy=-1.790788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.902273 0.140358 0.069674 2 7 0 -0.672745 0.140358 0.069674 3 9 0 -2.397810 0.140237 -1.178187 4 9 0 -0.177208 0.140237 -1.178187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.229528 0.000000 3 F 1.342651 2.129086 0.000000 4 F 2.129086 1.342651 2.220602 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.614764 0.701922 2 7 0 0.000000 -0.614764 0.701922 3 9 0 0.000000 1.110301 -0.545939 4 9 0 0.000000 -1.110301 -0.545939 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1301941 8.8005633 6.1234846 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3687922633 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.25D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.008354337 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012187666 0.000002521 0.026021572 2 7 -0.012187666 0.000002521 0.026021572 3 9 -0.023409884 -0.000002521 -0.026021572 4 9 0.023409884 -0.000002521 -0.026021572 ------------------------------------------------------------------- Cartesian Forces: Max 0.026021572 RMS 0.018487862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032824419 RMS 0.026402405 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-02 DEPred=-1.79D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9626D-01 Trust test= 9.58D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90901 R2 -0.01417 0.58578 R3 -0.01417 -0.14491 0.58578 A1 0.02745 -0.01849 -0.01849 0.35716 A2 0.02745 -0.01849 -0.01849 0.10716 0.35716 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.25000 0.41371 0.48697 0.73068 Eigenvalues --- 0.91352 RFO step: Lambda=-9.61607717D-03 EMin= 3.51712299D-02 Quartic linear search produced a step of -0.03067. Iteration 1 RMS(Cart)= 0.11175500 RMS(Int)= 0.00307183 Iteration 2 RMS(Cart)= 0.00594317 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32347 0.01122 0.00014 0.01034 0.01048 2.33395 R2 2.53724 0.03282 -0.00363 0.08321 0.07958 2.61682 R3 2.53724 0.03282 -0.00363 0.08321 0.07958 2.61682 A1 1.94881 0.03084 0.00446 0.06544 0.06991 2.01872 A2 1.94881 0.03084 0.00446 0.06544 0.06991 2.01872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032824 0.000015 NO RMS Force 0.026402 0.000010 NO Maximum Displacement 0.202138 0.000060 NO RMS Displacement 0.116744 0.000040 NO Predicted change in Energy=-4.936943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.905046 0.140358 0.069821 2 7 0 -0.669972 0.140358 0.069821 3 9 0 -2.504777 0.140237 -1.178333 4 9 0 -0.070241 0.140237 -1.178333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.235074 0.000000 3 F 1.384762 2.219098 0.000000 4 F 2.219098 1.384762 2.434536 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.617537 0.702087 2 7 0 0.000000 -0.617537 0.702087 3 9 0 0.000000 1.217268 -0.546067 4 9 0 0.000000 -1.217268 -0.546067 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1207374 7.5450397 5.4873486 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7974412007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.70D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.011678571 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.020068335 0.000000368 0.003799670 2 7 -0.020068335 0.000000368 0.003799670 3 9 0.004247376 -0.000000368 -0.003799670 4 9 -0.004247376 -0.000000368 -0.003799670 ------------------------------------------------------------------- Cartesian Forces: Max 0.020068335 RMS 0.008656917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024315710 RMS 0.012952852 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.32D-03 DEPred=-4.94D-03 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5050D-01 Trust test= 6.73D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.99856 R2 0.07297 0.53885 R3 0.07297 -0.19183 0.53885 A1 0.09627 0.02045 0.02045 0.41750 A2 0.09627 0.02045 0.02045 0.16750 0.41750 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.25000 0.32937 0.54461 0.73068 Eigenvalues --- 1.05659 RFO step: Lambda=-7.40053554D-04 EMin= 3.51712299D-02 Quartic linear search produced a step of -0.21423. Iteration 1 RMS(Cart)= 0.03987462 RMS(Int)= 0.00043025 Iteration 2 RMS(Cart)= 0.00048906 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33395 -0.02432 -0.00225 -0.01866 -0.02090 2.31305 R2 2.61682 0.00159 -0.01705 0.02380 0.00675 2.62357 R3 2.61682 0.00159 -0.01705 0.02380 0.00675 2.62357 A1 2.01872 -0.01432 -0.01498 -0.00914 -0.02412 1.99460 A2 2.01872 -0.01432 -0.01498 -0.00914 -0.02412 1.99460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024316 0.000015 NO RMS Force 0.012953 0.000010 NO Maximum Displacement 0.064881 0.000060 NO RMS Displacement 0.040235 0.000040 NO Predicted change in Energy=-5.832268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.899515 0.140358 0.078498 2 7 0 -0.675502 0.140358 0.078498 3 9 0 -2.470443 0.140236 -1.187010 4 9 0 -0.104575 0.140236 -1.187010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.224013 0.000000 3 F 1.388333 2.196206 0.000000 4 F 2.196206 1.388333 2.365868 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.612006 0.711848 2 7 0 0.000000 -0.612006 0.711848 3 9 0 0.000000 1.182934 -0.553660 4 9 0 0.000000 -1.182934 -0.553660 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5726874 7.9387269 5.6479183 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6874994692 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.58D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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) = -309.012385171 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005691626 0.000000108 0.001114138 2 7 -0.005691626 0.000000108 0.001114138 3 9 -0.000237503 -0.000000108 -0.001114138 4 9 0.000237503 -0.000000108 -0.001114138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691626 RMS 0.002412938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005454122 RMS 0.002346278 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.07D-04 DEPred=-5.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 8.4853D-01 1.2337D-01 Trust test= 1.21D+00 RLast= 4.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85159 R2 0.06488 0.53789 R3 0.06488 -0.19279 0.53789 A1 0.04016 0.01038 0.01038 0.39435 A2 0.04016 0.01038 0.01038 0.14435 0.39435 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.25000 0.32843 0.52880 0.73068 Eigenvalues --- 0.87815 RFO step: Lambda=-2.57260198D-05 EMin= 3.51712299D-02 Quartic linear search produced a step of 0.13575. Iteration 1 RMS(Cart)= 0.00306897 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.27D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31305 -0.00545 -0.00284 -0.00396 -0.00680 2.30625 R2 2.62357 0.00111 0.00092 0.00343 0.00435 2.62792 R3 2.62357 0.00111 0.00092 0.00343 0.00435 2.62792 A1 1.99460 -0.00063 -0.00327 0.00285 -0.00043 1.99418 A2 1.99460 -0.00063 -0.00327 0.00285 -0.00043 1.99418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005454 0.000015 NO RMS Force 0.002346 0.000010 NO Maximum Displacement 0.003400 0.000060 NO RMS Displacement 0.003070 0.000040 NO Predicted change in Energy=-2.467932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.897716 0.140359 0.079668 2 7 0 -0.677302 0.140359 0.079668 3 9 0 -2.469051 0.140236 -1.188181 4 9 0 -0.105966 0.140236 -1.188181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.220414 0.000000 3 F 1.390635 2.194950 0.000000 4 F 2.194950 1.390635 2.363085 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.610207 0.713165 2 7 0 0.000000 -0.610207 0.713165 3 9 0 0.000000 1.181542 -0.554684 4 9 0 0.000000 -1.181542 -0.554684 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5004705 7.9620715 5.6536696 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7091956392 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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. SCF Done: E(RB3LYP) = -309.012412321 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000925557 0.000000018 0.000183849 2 7 -0.000925557 0.000000018 0.000183849 3 9 -0.000200028 -0.000000018 -0.000183849 4 9 0.000200028 -0.000000018 -0.000183849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925557 RMS 0.000400888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725528 RMS 0.000367158 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.72D-05 DEPred=-2.47D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-03 DXNew= 8.4853D-01 2.7570D-02 Trust test= 1.10D+00 RLast= 9.19D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79553 R2 0.08851 0.53418 R3 0.08851 -0.19651 0.53418 A1 0.10373 0.00392 0.00392 0.41133 A2 0.10373 0.00392 0.00392 0.16133 0.41133 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.25000 0.30211 0.51109 0.73068 Eigenvalues --- 0.89266 RFO step: Lambda=-7.38552661D-07 EMin= 3.51712299D-02 Quartic linear search produced a step of 0.16814. Iteration 1 RMS(Cart)= 0.00094460 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30625 -0.00073 -0.00114 -0.00018 -0.00133 2.30492 R2 2.62792 0.00025 0.00073 0.00033 0.00106 2.62898 R3 2.62792 0.00025 0.00073 0.00033 0.00106 2.62898 A1 1.99418 0.00028 -0.00007 0.00079 0.00072 1.99489 A2 1.99418 0.00028 -0.00007 0.00079 0.00072 1.99489 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000726 0.000015 NO RMS Force 0.000367 0.000010 NO Maximum Displacement 0.001490 0.000060 NO RMS Displacement 0.000945 0.000040 NO Predicted change in Energy=-9.551752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.897364 0.140359 0.079719 2 7 0 -0.677653 0.140359 0.079719 3 9 0 -2.469839 0.140236 -1.188232 4 9 0 -0.105178 0.140236 -1.188232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219711 0.000000 3 F 1.391196 2.195366 0.000000 4 F 2.195366 1.391196 2.364661 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609856 0.713222 2 7 0 0.000000 -0.609856 0.713222 3 9 0 0.000000 1.182331 -0.554728 4 9 0 0.000000 -1.182331 -0.554728 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4973398 7.9547022 5.6496902 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6842460952 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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. SCF Done: E(RB3LYP) = -309.012413286 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002714 0.000000000 0.000003986 2 7 -0.000002714 0.000000000 0.000003986 3 9 -0.000009306 0.000000000 -0.000003986 4 9 0.000009306 0.000000000 -0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009306 RMS 0.000004578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017985 RMS 0.000011560 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.65D-07 DEPred=-9.55D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80217 R2 0.08106 0.52189 R3 0.08106 -0.20879 0.52189 A1 0.11251 0.01242 0.01242 0.39411 A2 0.11251 0.01242 0.01242 0.14411 0.39411 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.03517 0.25000 0.28704 0.46718 0.73068 Eigenvalues --- 0.89927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.46057002D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02061 -0.02061 Iteration 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30492 0.00001 -0.00003 0.00002 -0.00001 2.30491 R2 2.62898 0.00001 0.00002 0.00000 0.00002 2.62900 R3 2.62898 0.00001 0.00002 0.00000 0.00002 2.62900 A1 1.99489 0.00002 0.00001 0.00002 0.00003 1.99493 A2 1.99489 0.00002 0.00001 0.00002 0.00003 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000087 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-7.539928D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.897363 0.140359 0.079715 2 7 0 -0.677655 0.140359 0.079715 3 9 0 -2.469885 0.140236 -1.188227 4 9 0 -0.105132 0.140236 -1.188227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219708 0.000000 3 F 1.391208 2.195397 0.000000 4 F 2.195397 1.391208 2.364753 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609854 0.713218 2 7 0 0.000000 -0.609854 0.713218 3 9 0 0.000000 1.182377 -0.554725 4 9 0 0.000000 -1.182377 -0.554725 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4975949 7.9541915 5.6494539 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6827455588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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. SCF Done: E(RB3LYP) = -309.012413286 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000444 0.000000000 0.000000456 2 7 0.000000444 0.000000000 0.000000456 3 9 -0.000000153 0.000000000 -0.000000456 4 9 0.000000153 0.000000000 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000456 RMS 0.000000325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000375 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.60D-10 DEPred=-7.54D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.76D-05 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79646 R2 0.07550 0.51654 R3 0.07550 -0.21414 0.51654 A1 0.10688 0.00843 0.00843 0.39819 A2 0.10688 0.00843 0.00843 0.14819 0.39819 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03517 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.03517 0.25000 0.27943 0.47970 0.73068 Eigenvalues --- 0.88611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.76888989D-12. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.51712299D-02 Quartic linear search produced a step of 0.00651. Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00000 0.00000 0.00000 0.00000 2.30491 R2 2.62900 0.00000 0.00000 0.00000 0.00000 2.62900 R3 2.62900 0.00000 0.00000 0.00000 0.00000 2.62900 A1 1.99493 0.00000 0.00000 0.00000 0.00000 1.99493 A2 1.99493 0.00000 0.00000 0.00000 0.00000 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-9.191708D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3009 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3009 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.897363 0.140359 0.079715 2 7 0 -0.677655 0.140359 0.079715 3 9 0 -2.469885 0.140236 -1.188227 4 9 0 -0.105132 0.140236 -1.188227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219708 0.000000 3 F 1.391208 2.195397 0.000000 4 F 2.195397 1.391208 2.364753 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609854 0.713218 2 7 0 0.000000 -0.609854 0.713218 3 9 0 0.000000 1.182377 -0.554725 4 9 0 0.000000 -1.182377 -0.554725 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4975949 7.9541915 5.6494539 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 Alpha occ. eigenvalues -- -1.24918 -1.05610 -0.69599 -0.62245 -0.54835 Alpha occ. eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 Alpha occ. eigenvalues -- -0.37454 Alpha virt. eigenvalues -- -0.08646 -0.05095 0.12813 0.34098 0.57121 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70473 Alpha virt. eigenvalues -- 0.72655 1.00662 1.07141 1.07547 1.10669 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36448 1.38744 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76629 1.78603 Alpha virt. eigenvalues -- 1.80613 1.81971 1.82451 1.84321 1.95905 Alpha virt. eigenvalues -- 2.15983 2.17920 2.24050 2.36657 2.39274 Alpha virt. eigenvalues -- 2.55554 2.59516 2.81492 2.84344 3.09880 Alpha virt. eigenvalues -- 3.37053 3.78041 3.83382 4.33337 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S 0.00000 -0.00001 0.70207 0.70208 -0.08134 2 2S 0.00010 -0.00005 0.02450 0.02401 0.17624 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00006 -0.00090 -0.00104 -0.04587 5 2PZ -0.00030 -0.00031 -0.00108 -0.00113 -0.07752 6 3S -0.00031 0.00017 0.00194 0.00361 0.08666 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00005 -0.00039 0.00042 -0.00079 -0.00900 9 3PZ 0.00000 -0.00007 0.00029 0.00061 -0.01150 10 4XX -0.00001 -0.00006 -0.00556 -0.00578 -0.00873 11 4YY 0.00002 0.00026 -0.00569 -0.00472 0.00514 12 4ZZ 0.00034 0.00041 -0.00548 -0.00571 0.00678 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00019 -0.00018 -0.00009 0.00006 -0.00169 16 2 N 1S 0.00000 0.00001 0.70207 -0.70208 -0.08134 17 2S 0.00010 0.00005 0.02450 -0.02401 0.17624 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00017 0.00006 0.00090 -0.00104 0.04587 20 2PZ -0.00030 0.00031 -0.00108 0.00113 -0.07752 21 3S -0.00031 -0.00017 0.00194 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0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00036 0.00478 43 4XY 0.00000 0.00000 0.00029 44 4XZ 0.00000 0.00000 0.00000 0.00091 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 3PY -0.00021 -0.00017 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08733 47 2S -0.05285 0.57248 48 2PX 0.00000 0.00000 0.87877 49 2PY 0.00000 0.00000 0.00000 0.85901 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.65063 51 3S -0.04098 0.44806 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.29964 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.28920 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20556 55 4XX -0.00042 0.00294 0.00000 0.00000 0.00000 56 4YY -0.00044 0.00387 0.00000 0.00000 0.00000 57 4ZZ -0.00051 0.00701 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.65923 52 3PX 0.00000 0.41033 53 3PY 0.00000 0.00000 0.39177 54 3PZ 0.00000 0.00000 0.00000 0.26227 55 4XX 0.00315 0.00000 0.00000 0.00000 0.00046 56 4YY 0.00354 0.00000 0.00000 0.00000 0.00012 57 4ZZ 0.00085 0.00000 0.00000 0.00000 0.00032 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00117 57 4ZZ 0.00036 0.00478 58 4XY 0.00000 0.00000 0.00029 59 4XZ 0.00000 0.00000 0.00000 0.00091 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 N 1S 1.99277 2 2S 0.90405 3 2PX 0.68084 4 2PY 0.82241 5 2PZ 0.70060 6 3S 0.85524 7 3PX 0.38583 8 3PY 0.17011 9 3PZ 0.25102 10 4XX -0.01321 11 4YY 0.00958 12 4ZZ -0.00062 13 4XY 0.01781 14 4XZ 0.00714 15 4YZ 0.01964 16 2 N 1S 1.99277 17 2S 0.90405 18 2PX 0.68084 19 2PY 0.82241 20 2PZ 0.70060 21 3S 0.85524 22 3PX 0.38583 23 3PY 0.17011 24 3PZ 0.25102 25 4XX -0.01321 26 4YY 0.00958 27 4ZZ -0.00062 28 4XY 0.01781 29 4XZ 0.00714 30 4YZ 0.01964 31 3 F 1S 1.99347 32 2S 0.96911 33 2PX 1.18495 34 2PY 1.16227 35 2PZ 0.91027 36 3S 0.96685 37 3PX 0.71877 38 3PY 0.69305 39 3PZ 0.53219 40 4XX 0.00678 41 4YY 0.01246 42 4ZZ 0.03436 43 4XY 0.00103 44 4XZ 0.00364 45 4YZ 0.00762 46 4 F 1S 1.99347 47 2S 0.96911 48 2PX 1.18495 49 2PY 1.16227 50 2PZ 0.91027 51 3S 0.96685 52 3PX 0.71877 53 3PY 0.69305 54 3PZ 0.53219 55 4XX 0.00678 56 4YY 0.01246 57 4ZZ 0.03436 58 4XY 0.00103 59 4XZ 0.00364 60 4YZ 0.00762 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552677 0.173786 0.111852 -0.035107 2 N 0.173786 6.552677 -0.035107 0.111852 3 F 0.111852 -0.035107 9.119717 0.000329 4 F -0.035107 0.111852 0.000329 9.119717 Mulliken charges: 1 1 N 0.196791 2 N 0.196791 3 F -0.196791 4 F -0.196791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196791 2 N 0.196791 3 F -0.196791 4 F -0.196791 Electronic spatial extent (au): = 199.2450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0542 Tot= 0.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1751 YY= -21.1965 ZZ= -20.9300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2588 YY= -0.7626 ZZ= -0.4962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.5288 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4142 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4523 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7383 YYYY= -115.8047 ZZZZ= -63.6172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.0303 XXZZ= -12.7836 YYZZ= -30.8847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.176827455588D+02 E-N=-9.667987355850D+02 KE= 3.067568907683D+02 Symmetry A1 KE= 1.461599717908D+02 Symmetry A2 KE= 6.223678469999D+00 Symmetry B1 KE= 1.005945678112D+01 Symmetry B2 KE= 1.443137837264D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.764577 37.086645 2 (B2)--O -24.764577 37.085002 3 (A1)--O -14.519267 21.964885 4 (B2)--O -14.518649 21.969970 5 (A1)--O -1.303572 3.157446 6 (B2)--O -1.249179 3.735978 7 (A1)--O -1.056102 2.957359 8 (B2)--O -0.695990 3.020787 9 (A1)--O -0.622448 2.814981 10 (B1)--O -0.548350 2.145560 11 (A1)--O -0.546384 2.332280 12 (A2)--O -0.472018 3.111839 13 (B2)--O -0.450099 3.232532 14 (A1)--O -0.385727 2.766390 15 (B1)--O -0.380212 2.884168 16 (B2)--O -0.374540 3.112622 17 (A2)--V -0.086462 2.536517 18 (A1)--V -0.050947 3.666428 19 (B2)--V 0.128133 3.918126 20 (B2)--V 0.340984 2.669790 21 (A1)--V 0.571215 2.102710 22 (A1)--V 0.601712 1.919852 23 (B1)--V 0.608843 2.540443 24 (B2)--V 0.626627 2.924327 25 (A1)--V 0.659489 2.397515 26 (B2)--V 0.704735 2.284922 27 (A2)--V 0.726547 2.615513 28 (A1)--V 1.006621 3.043156 29 (B2)--V 1.071407 3.123233 30 (A1)--V 1.075472 3.798551 31 (B1)--V 1.106685 4.221619 32 (B2)--V 1.194029 2.782339 33 (A2)--V 1.233580 4.496591 34 (B1)--V 1.355760 2.694464 35 (A1)--V 1.364485 2.873004 36 (B2)--V 1.387436 4.205749 37 (B1)--V 1.408756 2.757990 38 (A1)--V 1.495482 3.832535 39 (A2)--V 1.548990 2.692150 40 (B2)--V 1.766285 3.555772 41 (A1)--V 1.786034 2.922197 42 (A2)--V 1.806133 2.816190 43 (B2)--V 1.819706 3.245152 44 (B1)--V 1.824507 2.875106 45 (A1)--V 1.843213 3.392297 46 (B2)--V 1.959054 3.218392 47 (A1)--V 2.159829 3.582551 48 (B2)--V 2.179195 4.410205 49 (B1)--V 2.240500 3.496911 50 (A1)--V 2.366567 4.026353 51 (A2)--V 2.392740 3.692980 52 (A2)--V 2.555535 3.872930 53 (B2)--V 2.595164 4.784569 54 (A1)--V 2.814920 5.417748 55 (B2)--V 2.843443 5.066263 56 (B2)--V 3.098802 5.984016 57 (A1)--V 3.370527 8.804199 58 (A1)--V 3.780406 10.970767 59 (B2)--V 3.833817 8.932179 60 (B2)--V 4.333366 11.877913 Total kinetic energy from orbitals= 3.067568907683D+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 Analyzing the SCF density Job title: leeryan_n2f2_optf Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99956 -14.38615 2 N 1 S Val( 2S) 1.52118 -0.66693 3 N 1 S Ryd( 3S) 0.01128 0.98674 4 N 1 S Ryd( 4S) 0.00015 3.49772 5 N 1 px Val( 2p) 1.07533 -0.28260 6 N 1 px Ryd( 3p) 0.00082 0.66919 7 N 1 py Val( 2p) 1.14075 -0.24450 8 N 1 py Ryd( 3p) 0.00928 0.65210 9 N 1 pz Val( 2p) 1.00870 -0.24765 10 N 1 pz Ryd( 3p) 0.00525 0.75389 11 N 1 dxy Ryd( 3d) 0.00390 1.93724 12 N 1 dxz Ryd( 3d) 0.00156 1.82615 13 N 1 dyz Ryd( 3d) 0.00315 2.22060 14 N 1 dx2y2 Ryd( 3d) 0.00132 2.35862 15 N 1 dz2 Ryd( 3d) 0.00246 2.32675 16 N 2 S Cor( 1S) 1.99956 -14.38615 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98674 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 1.07533 -0.28260 21 N 2 px Ryd( 3p) 0.00082 0.66919 22 N 2 py Val( 2p) 1.14075 -0.24450 23 N 2 py Ryd( 3p) 0.00928 0.65210 24 N 2 pz Val( 2p) 1.00870 -0.24765 25 N 2 pz Ryd( 3p) 0.00525 0.75389 26 N 2 dxy Ryd( 3d) 0.00390 1.93724 27 N 2 dxz Ryd( 3d) 0.00156 1.82615 28 N 2 dyz Ryd( 3d) 0.00315 2.22060 29 N 2 dx2y2 Ryd( 3d) 0.00132 2.35862 30 N 2 dz2 Ryd( 3d) 0.00246 2.32675 31 F 3 S Cor( 1S) 1.99997 -24.56836 32 F 3 S Val( 2S) 1.89882 -1.29693 33 F 3 S Ryd( 3S) 0.00170 1.48448 34 F 3 S Ryd( 4S) 0.00006 3.52844 35 F 3 px Val( 2p) 1.91656 -0.44520 36 F 3 px Ryd( 3p) 0.00041 1.19648 37 F 3 py Val( 2p) 1.88696 -0.44608 38 F 3 py Ryd( 3p) 0.00070 1.31402 39 F 3 pz Val( 2p) 1.50515 -0.42852 40 F 3 pz Ryd( 3p) 0.00021 1.45654 41 F 3 dxy Ryd( 3d) 0.00035 1.82594 42 F 3 dxz Ryd( 3d) 0.00107 1.93358 43 F 3 dyz Ryd( 3d) 0.00146 2.23972 44 F 3 dx2y2 Ryd( 3d) 0.00037 1.87841 45 F 3 dz2 Ryd( 3d) 0.00150 2.32513 46 F 4 S Cor( 1S) 1.99997 -24.56836 47 F 4 S Val( 2S) 1.89882 -1.29693 48 F 4 S Ryd( 3S) 0.00170 1.48448 49 F 4 S Ryd( 4S) 0.00006 3.52844 50 F 4 px Val( 2p) 1.91656 -0.44520 51 F 4 px Ryd( 3p) 0.00041 1.19648 52 F 4 py Val( 2p) 1.88696 -0.44608 53 F 4 py Ryd( 3p) 0.00070 1.31402 54 F 4 pz Val( 2p) 1.50515 -0.42852 55 F 4 pz Ryd( 3p) 0.00021 1.45654 56 F 4 dxy Ryd( 3d) 0.00035 1.82594 57 F 4 dxz Ryd( 3d) 0.00107 1.93358 58 F 4 dyz Ryd( 3d) 0.00146 2.23972 59 F 4 dx2y2 Ryd( 3d) 0.00037 1.87841 60 F 4 dz2 Ryd( 3d) 0.00150 2.32513 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.21530 1.99956 4.74596 0.03918 6.78470 N 2 0.21530 1.99956 4.74596 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21530 1.99997 7.20750 0.00784 9.21530 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09403 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90597 ( 99.7062% of 32) Natural Rydberg Basis 0.09403 ( 0.2938% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31) F 4 [core]2S( 1.90)2p( 5.31) 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 31.61283 0.38717 4 4 0 8 0 1 0.14 2(2) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 3(1) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 4(2) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 5(1) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 6(2) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 7(1) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 8(2) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 9(1) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 10(2) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 11(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99905 ( 99.988% of 8) Valence Lewis 23.61377 ( 98.391% of 24) ================== ============================ Total Lewis 31.61283 ( 98.790% of 32) ----------------------------------------------------- Valence non-Lewis 0.34890 ( 1.090% of 32) Rydberg non-Lewis 0.03827 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.38717 ( 1.210% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99898) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 2. (1.99262) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) 0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8438 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 4. (1.98123) BD ( 1) N 2 - F 4 ( 35.17%) 0.5930* N 2 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8438 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 5. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 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 8. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 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 9. (1.93101) LP ( 1) N 1 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 0.4621 -0.0186 0.4751 -0.0303 0.0000 0.0000 -0.0226 0.0110 -0.0078 10. (1.93101) LP ( 1) N 2 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 -0.4621 0.0186 0.4751 -0.0303 0.0000 0.0000 0.0226 0.0110 -0.0078 11. (1.99590) LP ( 1) F 3 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 -0.1743 -0.0023 -0.4650 0.0038 0.0000 0.0000 -0.0042 -0.0028 -0.0056 12. (1.98517) LP ( 2) F 3 s( 10.53%)p 8.50( 89.44%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 0.9079 0.0019 0.2648 -0.0014 0.0000 0.0000 0.0124 0.0091 0.0124 13. (1.91778) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0221 0.0000 0.0000 0.0000 14. (1.99590) LP ( 1) F 4 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 0.1743 0.0023 -0.4650 0.0038 0.0000 0.0000 0.0042 -0.0028 -0.0056 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.44%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 -0.9079 -0.0019 0.2648 -0.0014 0.0000 0.0000 -0.0124 0.0091 0.0124 16. (1.91778) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0120 0.0221 0.0000 0.0000 0.0000 17. (0.00785) RY*( 1) N 1 s( 3.94%)p21.75( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 -0.0718 0.9206 0.0478 -0.0536 0.0000 0.0000 -0.2748 0.0181 0.1639 18. (0.00325) RY*( 2) N 1 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 -0.0338 0.0634 0.0035 -0.7563 0.0000 0.0000 0.5701 0.1487 0.1436 19. (0.00240) RY*( 3) N 1 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 0.0221 -0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 -0.6113 0.0000 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 -0.0278 -0.0705 -0.0380 0.5232 0.0000 0.0000 0.3223 0.1856 0.3106 21. (0.00018) RY*( 5) N 1 s( 0.00%)p 1.00( 56.04%)d 0.78( 43.96%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 0.0626 0.6601 0.0000 0.0000 0.0000 22. (0.00005) RY*( 6) N 1 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 23. (0.00002) RY*( 7) N 1 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 24. (0.00002) RY*( 8) N 1 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 25. (0.00000) RY*( 9) N 1 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 27. (0.00785) RY*( 1) N 2 s( 3.94%)p21.75( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 0.0718 -0.9206 0.0478 -0.0536 0.0000 0.0000 0.2748 0.0181 0.1639 28. (0.00325) RY*( 2) N 2 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 0.0338 -0.0634 0.0035 -0.7563 0.0000 0.0000 -0.5701 0.1487 0.1436 29. (0.00240) RY*( 3) N 2 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 0.6113 0.0000 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 0.0278 0.0705 -0.0380 0.5232 0.0000 0.0000 -0.3223 0.1856 0.3106 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.04%)d 0.78( 43.96%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 -0.0626 0.6601 0.0000 0.0000 0.0000 32. (0.00005) RY*( 6) N 2 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 33. (0.00002) RY*( 7) N 2 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 34. (0.00002) RY*( 8) N 2 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 35. (0.00000) RY*( 9) N 2 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 37. (0.00212) RY*( 1) F 3 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 -0.0089 -0.5352 0.0183 0.0919 0.0000 0.0000 0.2632 0.1534 0.1886 38. (0.00059) RY*( 2) F 3 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 0.3020 -0.4689 0.0000 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 0.0058 0.2875 0.0211 0.5619 0.0000 0.0000 -0.1129 -0.2281 -0.5258 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.49( 40.74%)d91.33( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 -0.0080 0.4933 -0.0118 0.4049 0.0000 0.0000 -0.0175 0.5288 0.5534 41. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 42. (0.00001) RY*( 6) F 3 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 43. (0.00001) RY*( 7) F 3 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 44. (0.00001) RY*( 8) F 3 s( 1.90%)p 1.89( 3.60%)d49.66( 94.50%) 45. (0.00001) RY*( 9) F 3 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 0.0089 0.5352 0.0183 0.0919 0.0000 0.0000 -0.2632 0.1534 0.1886 48. (0.00059) RY*( 2) F 4 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 -0.3020 -0.4689 0.0000 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 -0.0058 -0.2875 0.0211 0.5619 0.0000 0.0000 0.1129 -0.2281 -0.5258 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.49( 40.74%)d91.33( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 0.0080 -0.4933 -0.0118 0.4049 0.0000 0.0000 0.0175 0.5288 0.5534 51. (0.00003) RY*( 5) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 52. (0.00001) RY*( 6) F 4 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 53. (0.00001) RY*( 7) F 4 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 54. (0.00001) RY*( 8) F 4 s( 1.90%)p 1.89( 3.60%)d49.66( 94.50%) 55. (0.00001) RY*( 9) F 4 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 57. (0.15908) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 58. (0.02675) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) -0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 59. (0.08153) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8438 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 60. (0.08153) BD*( 1) N 2 - F 4 ( 64.83%) 0.8052* N 2 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8438 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 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 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 95.1 270.0 5.1 95.1 90.0 5.1 9. LP ( 1) N 1 -- -- 44.9 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 44.9 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 73.9 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 73.9 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 0.58 1.86 0.029 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 0.58 1.86 0.029 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 0.80 2.72 0.042 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 0.80 2.72 0.042 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 1.15 2.15 0.045 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 2.97 0.95 0.048 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 1.15 2.15 0.045 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 2.97 0.95 0.048 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.98 15.25 0.191 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 2.08 14.46 0.158 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.98 15.25 0.191 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 2.08 14.46 0.158 9. LP ( 1) N 1 / 27. RY*( 1) N 2 4.21 1.43 0.070 9. LP ( 1) N 1 / 28. RY*( 2) N 2 0.65 1.83 0.031 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.11 0.63 0.024 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 14.99 0.63 0.087 10. LP ( 1) N 2 / 17. RY*( 1) N 1 4.21 1.43 0.070 10. LP ( 1) N 2 / 18. RY*( 2) N 1 0.65 1.83 0.031 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 14.99 0.63 0.087 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.11 0.63 0.024 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.59 2.36 0.033 11. LP ( 1) F 3 / 20. RY*( 4) N 1 1.38 2.36 0.051 12. LP ( 2) F 3 / 18. RY*( 2) N 1 1.64 1.80 0.049 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 13. LP ( 3) F 3 / 19. RY*( 3) N 1 1.46 2.07 0.050 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.68 1.59 0.030 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.59 2.36 0.033 14. LP ( 1) F 4 / 30. RY*( 4) N 2 1.38 2.36 0.051 15. LP ( 2) F 4 / 28. RY*( 2) N 2 1.64 1.80 0.049 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 16. LP ( 3) F 4 / 29. RY*( 3) N 2 1.46 2.07 0.050 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.68 1.59 0.030 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 57. BD*( 1) N 1 - N 2 / 19. RY*( 3) N 1 0.86 1.71 0.120 57. BD*( 1) N 1 - N 2 / 29. RY*( 3) N 2 0.86 1.71 0.120 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99898 -0.47353 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99262 -1.10406 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88207 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88207 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99956 -14.38637 27(v),59(g) 6. CR ( 1) N 2 1.99956 -14.38637 17(v),60(g) 7. CR ( 1) F 3 1.99997 -24.56861 8. CR ( 1) F 4 1.99997 -24.56861 9. LP ( 1) N 1 1.93101 -0.56225 60(v),27(v),59(g),28(v) 10. LP ( 1) N 2 1.93101 -0.56225 59(v),17(v),60(g),18(v) 11. LP ( 1) F 3 1.99590 -1.09623 20(v),18(v) 12. LP ( 2) F 3 1.98517 -0.53486 58(v),18(v) 13. LP ( 3) F 3 1.91778 -0.44580 57(v),19(v),21(v) 14. LP ( 1) F 4 1.99590 -1.09623 30(v),28(v) 15. LP ( 2) F 4 1.98517 -0.53486 58(v),28(v) 16. LP ( 3) F 4 1.91778 -0.44580 57(v),29(v),31(v) 17. RY*( 1) N 1 0.00785 0.86483 18. RY*( 2) N 1 0.00325 1.26859 19. RY*( 3) N 1 0.00240 1.62225 20. RY*( 4) N 1 0.00206 1.26645 21. RY*( 5) N 1 0.00018 1.14264 22. RY*( 6) N 1 0.00005 1.47482 23. RY*( 7) N 1 0.00002 3.41413 24. RY*( 8) N 1 0.00002 2.17631 25. RY*( 9) N 1 0.00000 2.29594 26. RY*( 10) N 1 0.00000 1.66573 27. RY*( 1) N 2 0.00785 0.86483 28. RY*( 2) N 2 0.00325 1.26859 29. RY*( 3) N 2 0.00240 1.62225 30. RY*( 4) N 2 0.00206 1.26645 31. RY*( 5) N 2 0.00018 1.14264 32. RY*( 6) N 2 0.00005 1.47482 33. RY*( 7) N 2 0.00002 3.41413 34. RY*( 8) N 2 0.00002 2.17631 35. RY*( 9) N 2 0.00000 2.29594 36. RY*( 10) N 2 0.00000 1.66573 37. RY*( 1) F 3 0.00212 1.61766 38. RY*( 2) F 3 0.00059 1.38713 39. RY*( 3) F 3 0.00034 1.75392 40. RY*( 4) F 3 0.00020 1.85330 41. RY*( 5) F 3 0.00003 1.75484 42. RY*( 6) F 3 0.00001 3.02757 43. RY*( 7) F 3 0.00001 2.39516 44. RY*( 8) F 3 0.00001 2.06728 45. RY*( 9) F 3 0.00001 1.50890 46. RY*( 10) F 3 0.00000 1.81462 47. RY*( 1) F 4 0.00212 1.61766 48. RY*( 2) F 4 0.00059 1.38713 49. RY*( 3) F 4 0.00034 1.75392 50. RY*( 4) F 4 0.00020 1.85330 51. RY*( 5) F 4 0.00003 1.75484 52. RY*( 6) F 4 0.00001 3.02757 53. RY*( 7) F 4 0.00001 2.39516 54. RY*( 8) F 4 0.00001 2.06728 55. RY*( 9) F 4 0.00001 1.50890 56. RY*( 10) F 4 0.00000 1.81462 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53026 59. BD*( 1) N 1 - F 3 0.08153 0.07046 60. BD*( 1) N 2 - F 4 0.08153 0.07046 ------------------------------- Total Lewis 31.61283 ( 98.7901%) Valence non-Lewis 0.34890 ( 1.0903%) Rydberg non-Lewis 0.03827 ( 0.1196%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1|1|UNPC-KK-216-019-S|FOpt|RB3LYP|6-31G(d,p)|F2N2|LEERYAN|31-Mar-2026| 0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine p op=(full,nbo)||leeryan_n2f2_optf||0,1|N,-1.8973628073,0.1403586019,0.0 797149483|N,-0.6776547408,0.1403586019,0.0797149505|F,-2.4698854181,0. 1402357781,-1.1882274579|F,-0.1051321255,0.1402357781,-1.1882274536||V ersion=EM64W-G16RevC.01|State=1-A1|HF=-309.0124133|RMSD=2.337e-009|RMS F=3.255e-007|Dipole=0.,-0.0000021,-0.0213186|Quadrupole=-0.5669857,0.9 358697,-0.3688839,0.,0.,-0.0001264|PG=C02V [SGV(F2N2)]||@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 31 15:50:02 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" ----------------- leeryan_n2f2_optf ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-1.8973628073,0.1403586019,0.0797149483 N,0,-0.6776547408,0.1403586019,0.0797149505 F,0,-2.4698854181,0.1402357781,-1.1882274579 F,0,-0.1051321255,0.1402357781,-1.1882274536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3912 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.3912 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3009 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 114.3009 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.897363 0.140359 0.079715 2 7 0 -0.677655 0.140359 0.079715 3 9 0 -2.469885 0.140236 -1.188227 4 9 0 -0.105132 0.140236 -1.188227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219708 0.000000 3 F 1.391208 2.195397 0.000000 4 F 2.195397 1.391208 2.364753 0.000000 Stoichiometry F2N2 Framework group C2V[SGV(F2N2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.609854 0.713218 2 7 0 0.000000 -0.609854 0.713218 3 9 0 0.000000 1.182377 -0.554725 4 9 0 0.000000 -1.182377 -0.554725 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4975949 7.9541915 5.6494539 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6827455588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 60 RedAO= T EigKep= 3.57D-03 NBF= 22 8 8 22 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 22 8 8 22 Initial guess from the checkpoint file: "D:\RL_307_complab\leeryan_n2f2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2566062. 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. SCF Done: E(RB3LYP) = -309.012413286 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 60 NOA= 16 NOB= 16 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2566397. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.82D-15 1.11D-08 XBig12= 3.11D+01 4.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.82D-15 1.11D-08 XBig12= 1.09D+01 1.01D+00. 9 vectors produced by pass 2 Test12= 7.82D-15 1.11D-08 XBig12= 1.69D-01 1.27D-01. 9 vectors produced by pass 3 Test12= 7.82D-15 1.11D-08 XBig12= 2.97D-03 1.87D-02. 9 vectors produced by pass 4 Test12= 7.82D-15 1.11D-08 XBig12= 3.76D-05 1.59D-03. 9 vectors produced by pass 5 Test12= 7.82D-15 1.11D-08 XBig12= 1.53D-07 1.34D-04. 6 vectors produced by pass 6 Test12= 7.82D-15 1.11D-08 XBig12= 2.07D-10 3.40D-06. 3 vectors produced by pass 7 Test12= 7.82D-15 1.11D-08 XBig12= 2.79D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 8.92D-16 Solved reduced A of dimension 63 with 9 vectors. Isotropic polarizability for W= 0.000000 16.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 Alpha occ. eigenvalues -- -1.24918 -1.05610 -0.69599 -0.62245 -0.54835 Alpha occ. eigenvalues -- -0.54638 -0.47202 -0.45010 -0.38573 -0.38021 Alpha occ. eigenvalues -- -0.37454 Alpha virt. eigenvalues -- -0.08646 -0.05095 0.12813 0.34098 0.57121 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70473 Alpha virt. eigenvalues -- 0.72655 1.00662 1.07141 1.07547 1.10669 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36448 1.38744 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76629 1.78603 Alpha virt. eigenvalues -- 1.80613 1.81971 1.82451 1.84321 1.95905 Alpha virt. eigenvalues -- 2.15983 2.17920 2.24050 2.36657 2.39274 Alpha virt. eigenvalues -- 2.55554 2.59516 2.81492 2.84344 3.09880 Alpha virt. eigenvalues -- 3.37053 3.78041 3.83382 4.33337 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S 0.00000 -0.00001 0.70207 0.70208 -0.08134 2 2S 0.00010 -0.00005 0.02450 0.02401 0.17624 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00006 -0.00090 -0.00104 -0.04587 5 2PZ -0.00030 -0.00031 -0.00108 -0.00113 -0.07752 6 3S -0.00031 0.00017 0.00194 0.00361 0.08666 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00005 -0.00039 0.00042 -0.00079 -0.00900 9 3PZ 0.00000 -0.00007 0.00029 0.00061 -0.01150 10 4XX -0.00001 -0.00006 -0.00556 -0.00578 -0.00873 11 4YY 0.00002 0.00026 -0.00569 -0.00472 0.00514 12 4ZZ 0.00034 0.00041 -0.00548 -0.00571 0.00678 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00019 -0.00018 -0.00009 0.00006 -0.00169 16 2 N 1S 0.00000 0.00001 0.70207 -0.70208 -0.08134 17 2S 0.00010 0.00005 0.02450 -0.02401 0.17624 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00017 0.00006 0.00090 -0.00104 0.04587 20 2PZ -0.00030 0.00031 -0.00108 0.00113 -0.07752 21 3S -0.00031 -0.00017 0.00194 -0.00361 0.08666 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00005 -0.00039 -0.00042 -0.00079 0.00900 24 3PZ 0.00000 0.00007 0.00029 -0.00061 -0.01150 25 4XX -0.00001 0.00006 -0.00556 0.00578 -0.00873 26 4YY 0.00002 -0.00026 -0.00569 0.00472 0.00514 27 4ZZ 0.00034 -0.00041 -0.00548 0.00571 0.00678 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00019 -0.00018 0.00009 0.00006 0.00169 31 3 F 1S 0.70223 0.70218 0.00000 0.00002 -0.13416 32 2S 0.01419 0.01392 0.00020 0.00027 0.30519 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00027 -0.00019 -0.00003 -0.00011 -0.03814 35 2PZ 0.00046 0.00047 0.00013 0.00017 0.06097 36 3S 0.00964 0.01036 -0.00036 -0.00044 0.26307 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00025 0.00003 -0.00004 0.00010 -0.02189 39 3PZ -0.00028 -0.00034 -0.00014 -0.00007 0.03470 40 4XX -0.00538 -0.00563 0.00010 0.00022 0.00476 41 4YY -0.00551 -0.00557 0.00009 0.00013 0.01035 42 4ZZ -0.00561 -0.00588 -0.00005 0.00007 0.02094 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00012 0.00016 0.00009 0.00008 -0.01071 46 4 F 1S 0.70223 -0.70218 0.00000 -0.00002 -0.13416 47 2S 0.01419 -0.01392 0.00020 -0.00027 0.30519 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00027 -0.00019 0.00003 -0.00011 0.03814 50 2PZ 0.00046 -0.00047 0.00013 -0.00017 0.06097 51 3S 0.00964 -0.01036 -0.00036 0.00044 0.26307 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00025 0.00003 0.00004 0.00010 0.02189 54 3PZ -0.00028 0.00034 -0.00014 0.00007 0.03470 55 4XX -0.00538 0.00563 0.00010 -0.00022 0.00476 56 4YY -0.00551 0.00557 0.00009 -0.00013 0.01035 57 4ZZ -0.00561 0.00588 -0.00005 -0.00007 0.02094 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00012 0.00016 -0.00009 0.00008 0.01071 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.24918 -1.05610 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0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00036 0.00478 43 4XY 0.00000 0.00000 0.00029 44 4XZ 0.00000 0.00000 0.00000 0.00091 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 3PY -0.00021 -0.00017 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08733 47 2S -0.05285 0.57248 48 2PX 0.00000 0.00000 0.87877 49 2PY 0.00000 0.00000 0.00000 0.85901 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.65063 51 3S -0.04098 0.44806 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.29964 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.28920 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20556 55 4XX -0.00042 0.00294 0.00000 0.00000 0.00000 56 4YY -0.00044 0.00387 0.00000 0.00000 0.00000 57 4ZZ -0.00051 0.00701 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.65923 52 3PX 0.00000 0.41033 53 3PY 0.00000 0.00000 0.39177 54 3PZ 0.00000 0.00000 0.00000 0.26227 55 4XX 0.00315 0.00000 0.00000 0.00000 0.00046 56 4YY 0.00354 0.00000 0.00000 0.00000 0.00012 57 4ZZ 0.00085 0.00000 0.00000 0.00000 0.00032 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00117 57 4ZZ 0.00036 0.00478 58 4XY 0.00000 0.00000 0.00029 59 4XZ 0.00000 0.00000 0.00000 0.00091 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 N 1S 1.99277 2 2S 0.90405 3 2PX 0.68084 4 2PY 0.82241 5 2PZ 0.70060 6 3S 0.85524 7 3PX 0.38583 8 3PY 0.17011 9 3PZ 0.25102 10 4XX -0.01321 11 4YY 0.00958 12 4ZZ -0.00062 13 4XY 0.01781 14 4XZ 0.00714 15 4YZ 0.01964 16 2 N 1S 1.99277 17 2S 0.90405 18 2PX 0.68084 19 2PY 0.82241 20 2PZ 0.70060 21 3S 0.85524 22 3PX 0.38583 23 3PY 0.17011 24 3PZ 0.25102 25 4XX -0.01321 26 4YY 0.00958 27 4ZZ -0.00062 28 4XY 0.01781 29 4XZ 0.00714 30 4YZ 0.01964 31 3 F 1S 1.99347 32 2S 0.96911 33 2PX 1.18495 34 2PY 1.16227 35 2PZ 0.91027 36 3S 0.96685 37 3PX 0.71877 38 3PY 0.69305 39 3PZ 0.53219 40 4XX 0.00678 41 4YY 0.01246 42 4ZZ 0.03436 43 4XY 0.00103 44 4XZ 0.00364 45 4YZ 0.00762 46 4 F 1S 1.99347 47 2S 0.96911 48 2PX 1.18495 49 2PY 1.16227 50 2PZ 0.91027 51 3S 0.96685 52 3PX 0.71877 53 3PY 0.69305 54 3PZ 0.53219 55 4XX 0.00678 56 4YY 0.01246 57 4ZZ 0.03436 58 4XY 0.00103 59 4XZ 0.00364 60 4YZ 0.00762 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552677 0.173786 0.111852 -0.035107 2 N 0.173786 6.552677 -0.035107 0.111852 3 F 0.111852 -0.035107 9.119717 0.000329 4 F -0.035107 0.111852 0.000329 9.119717 Mulliken charges: 1 1 N 0.196791 2 N 0.196791 3 F -0.196791 4 F -0.196791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196791 2 N 0.196791 3 F -0.196791 4 F -0.196791 APT charges: 1 1 N 0.310097 2 N 0.310097 3 F -0.310097 4 F -0.310097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.310097 2 N 0.310097 3 F -0.310097 4 F -0.310097 Electronic spatial extent (au): = 199.2450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0542 Tot= 0.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1751 YY= -21.1965 ZZ= -20.9300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2588 YY= -0.7626 ZZ= -0.4962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.5288 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4142 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4523 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7383 YYYY= -115.8047 ZZZZ= -63.6172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.0303 XXZZ= -12.7836 YYZZ= -30.8847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.176827455588D+02 E-N=-9.667987346475D+02 KE= 3.067568903354D+02 Symmetry A1 KE= 1.461599716281D+02 Symmetry A2 KE= 6.223678448521D+00 Symmetry B1 KE= 1.005945668993D+01 Symmetry B2 KE= 1.443137835689D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.764577 37.086645 2 (B2)--O -24.764577 37.085002 3 (A1)--O -14.519267 21.964885 4 (B2)--O -14.518649 21.969970 5 (A1)--O -1.303572 3.157446 6 (B2)--O -1.249179 3.735978 7 (A1)--O -1.056102 2.957359 8 (B2)--O -0.695990 3.020787 9 (A1)--O -0.622448 2.814981 10 (B1)--O -0.548350 2.145560 11 (A1)--O -0.546384 2.332280 12 (A2)--O -0.472018 3.111839 13 (B2)--O -0.450099 3.232532 14 (A1)--O -0.385727 2.766390 15 (B1)--O -0.380212 2.884168 16 (B2)--O -0.374540 3.112622 17 (A2)--V -0.086461 2.536517 18 (A1)--V -0.050947 3.666428 19 (B2)--V 0.128133 3.918125 20 (B2)--V 0.340984 2.669790 21 (A1)--V 0.571215 2.102710 22 (A1)--V 0.601712 1.919852 23 (B1)--V 0.608843 2.540443 24 (B2)--V 0.626627 2.924327 25 (A1)--V 0.659489 2.397515 26 (B2)--V 0.704735 2.284922 27 (A2)--V 0.726547 2.615513 28 (A1)--V 1.006621 3.043156 29 (B2)--V 1.071407 3.123233 30 (A1)--V 1.075472 3.798551 31 (B1)--V 1.106685 4.221619 32 (B2)--V 1.194029 2.782339 33 (A2)--V 1.233580 4.496591 34 (B1)--V 1.355760 2.694464 35 (A1)--V 1.364485 2.873004 36 (B2)--V 1.387436 4.205749 37 (B1)--V 1.408756 2.757990 38 (A1)--V 1.495482 3.832535 39 (A2)--V 1.548990 2.692150 40 (B2)--V 1.766285 3.555772 41 (A1)--V 1.786034 2.922197 42 (A2)--V 1.806133 2.816190 43 (B2)--V 1.819706 3.245152 44 (B1)--V 1.824507 2.875106 45 (A1)--V 1.843213 3.392297 46 (B2)--V 1.959054 3.218392 47 (A1)--V 2.159829 3.582551 48 (B2)--V 2.179195 4.410205 49 (B1)--V 2.240500 3.496911 50 (A1)--V 2.366567 4.026353 51 (A2)--V 2.392740 3.692980 52 (A2)--V 2.555535 3.872930 53 (B2)--V 2.595164 4.784569 54 (A1)--V 2.814920 5.417748 55 (B2)--V 2.843443 5.066263 56 (B2)--V 3.098802 5.984016 57 (A1)--V 3.370527 8.804199 58 (A1)--V 3.780406 10.970767 59 (B2)--V 3.833817 8.932179 60 (B2)--V 4.333366 11.877913 Total kinetic energy from orbitals= 3.067568903354D+02 Exact polarizability: 9.187 0.000 23.677 0.000 0.000 16.804 Approx polarizability: 13.431 0.000 46.984 0.000 0.000 28.845 ******************************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 Analyzing the SCF density Job title: leeryan_n2f2_optf Storage needed: 11124 in NPA, 14611 in NBO ( 268435352 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99956 -14.38615 2 N 1 S Val( 2S) 1.52118 -0.66693 3 N 1 S Ryd( 3S) 0.01128 0.98674 4 N 1 S Ryd( 4S) 0.00015 3.49772 5 N 1 px Val( 2p) 1.07533 -0.28260 6 N 1 px Ryd( 3p) 0.00082 0.66919 7 N 1 py Val( 2p) 1.14075 -0.24450 8 N 1 py Ryd( 3p) 0.00928 0.65210 9 N 1 pz Val( 2p) 1.00870 -0.24765 10 N 1 pz Ryd( 3p) 0.00525 0.75389 11 N 1 dxy Ryd( 3d) 0.00390 1.93724 12 N 1 dxz Ryd( 3d) 0.00156 1.82615 13 N 1 dyz Ryd( 3d) 0.00315 2.22060 14 N 1 dx2y2 Ryd( 3d) 0.00132 2.35862 15 N 1 dz2 Ryd( 3d) 0.00246 2.32675 16 N 2 S Cor( 1S) 1.99956 -14.38615 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98674 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 1.07533 -0.28260 21 N 2 px Ryd( 3p) 0.00082 0.66919 22 N 2 py Val( 2p) 1.14075 -0.24450 23 N 2 py Ryd( 3p) 0.00928 0.65210 24 N 2 pz Val( 2p) 1.00870 -0.24765 25 N 2 pz Ryd( 3p) 0.00525 0.75389 26 N 2 dxy Ryd( 3d) 0.00390 1.93724 27 N 2 dxz Ryd( 3d) 0.00156 1.82615 28 N 2 dyz Ryd( 3d) 0.00315 2.22060 29 N 2 dx2y2 Ryd( 3d) 0.00132 2.35862 30 N 2 dz2 Ryd( 3d) 0.00246 2.32675 31 F 3 S Cor( 1S) 1.99997 -24.56836 32 F 3 S Val( 2S) 1.89882 -1.29693 33 F 3 S Ryd( 3S) 0.00170 1.48448 34 F 3 S Ryd( 4S) 0.00006 3.52844 35 F 3 px Val( 2p) 1.91656 -0.44520 36 F 3 px Ryd( 3p) 0.00041 1.19648 37 F 3 py Val( 2p) 1.88696 -0.44608 38 F 3 py Ryd( 3p) 0.00070 1.31402 39 F 3 pz Val( 2p) 1.50515 -0.42852 40 F 3 pz Ryd( 3p) 0.00021 1.45654 41 F 3 dxy Ryd( 3d) 0.00035 1.82594 42 F 3 dxz Ryd( 3d) 0.00107 1.93358 43 F 3 dyz Ryd( 3d) 0.00146 2.23972 44 F 3 dx2y2 Ryd( 3d) 0.00037 1.87841 45 F 3 dz2 Ryd( 3d) 0.00150 2.32513 46 F 4 S Cor( 1S) 1.99997 -24.56836 47 F 4 S Val( 2S) 1.89882 -1.29693 48 F 4 S Ryd( 3S) 0.00170 1.48448 49 F 4 S Ryd( 4S) 0.00006 3.52844 50 F 4 px Val( 2p) 1.91656 -0.44520 51 F 4 px Ryd( 3p) 0.00041 1.19648 52 F 4 py Val( 2p) 1.88696 -0.44608 53 F 4 py Ryd( 3p) 0.00070 1.31402 54 F 4 pz Val( 2p) 1.50515 -0.42852 55 F 4 pz Ryd( 3p) 0.00021 1.45654 56 F 4 dxy Ryd( 3d) 0.00035 1.82594 57 F 4 dxz Ryd( 3d) 0.00107 1.93358 58 F 4 dyz Ryd( 3d) 0.00146 2.23972 59 F 4 dx2y2 Ryd( 3d) 0.00037 1.87841 60 F 4 dz2 Ryd( 3d) 0.00150 2.32513 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.21530 1.99956 4.74596 0.03918 6.78470 N 2 0.21530 1.99956 4.74596 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21530 1.99997 7.20750 0.00784 9.21530 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09403 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90597 ( 99.7062% of 32) Natural Rydberg Basis 0.09403 ( 0.2938% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.52)2p( 3.22)3S( 0.01)3p( 0.02)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31) F 4 [core]2S( 1.90)2p( 5.31) 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 31.61283 0.38717 4 4 0 8 0 1 0.14 2(2) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 3(1) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 4(2) 1.80 31.61283 0.38717 4 4 0 8 0 1 0.14 5(1) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 6(2) 1.70 31.61283 0.38717 4 4 0 8 0 1 0.14 7(1) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 8(2) 1.60 31.61283 0.38717 4 4 0 8 0 1 0.14 9(1) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 10(2) 1.50 31.61283 0.38717 4 4 0 8 0 1 0.14 11(1) 1.90 31.61283 0.38717 4 4 0 8 0 1 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99905 ( 99.988% of 8) Valence Lewis 23.61377 ( 98.391% of 24) ================== ============================ Total Lewis 31.61283 ( 98.790% of 32) ----------------------------------------------------- Valence non-Lewis 0.34890 ( 1.090% of 32) Rydberg non-Lewis 0.03827 ( 0.120% of 32) ================== ============================ Total non-Lewis 0.38717 ( 1.210% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99898) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 2. (1.99262) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) 0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8438 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 4. (1.98123) BD ( 1) N 2 - F 4 ( 35.17%) 0.5930* N 2 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8438 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 5. (1.99956) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 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 8. (1.99997) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 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 9. (1.93101) LP ( 1) N 1 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 0.4621 -0.0186 0.4751 -0.0303 0.0000 0.0000 -0.0226 0.0110 -0.0078 10. (1.93101) LP ( 1) N 2 s( 55.88%)p 0.79( 44.05%)d 0.00( 0.07%) -0.0002 0.7466 0.0386 -0.0004 0.0000 0.0000 -0.4621 0.0186 0.4751 -0.0303 0.0000 0.0000 0.0226 0.0110 -0.0078 11. (1.99590) LP ( 1) F 3 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 -0.1743 -0.0023 -0.4650 0.0038 0.0000 0.0000 -0.0042 -0.0028 -0.0056 12. (1.98517) LP ( 2) F 3 s( 10.53%)p 8.50( 89.44%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 0.9079 0.0019 0.2648 -0.0014 0.0000 0.0000 0.0124 0.0091 0.0124 13. (1.91778) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0221 0.0000 0.0000 0.0000 14. (1.99590) LP ( 1) F 4 s( 75.33%)p 0.33( 24.66%)d 0.00( 0.01%) -0.0001 0.8679 0.0064 -0.0005 0.0000 0.0000 0.1743 0.0023 -0.4650 0.0038 0.0000 0.0000 0.0042 -0.0028 -0.0056 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.44%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 0.0000 0.0000 -0.9079 -0.0019 0.2648 -0.0014 0.0000 0.0000 -0.0124 0.0091 0.0124 16. (1.91778) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0120 0.0221 0.0000 0.0000 0.0000 17. (0.00785) RY*( 1) N 1 s( 3.94%)p21.75( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 -0.0718 0.9206 0.0478 -0.0536 0.0000 0.0000 -0.2748 0.0181 0.1639 18. (0.00325) RY*( 2) N 1 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 -0.0338 0.0634 0.0035 -0.7563 0.0000 0.0000 0.5701 0.1487 0.1436 19. (0.00240) RY*( 3) N 1 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 0.0221 -0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 -0.6113 0.0000 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 -0.0278 -0.0705 -0.0380 0.5232 0.0000 0.0000 0.3223 0.1856 0.3106 21. (0.00018) RY*( 5) N 1 s( 0.00%)p 1.00( 56.04%)d 0.78( 43.96%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 0.0626 0.6601 0.0000 0.0000 0.0000 22. (0.00005) RY*( 6) N 1 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 23. (0.00002) RY*( 7) N 1 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 24. (0.00002) RY*( 8) N 1 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 25. (0.00000) RY*( 9) N 1 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 26. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 27. (0.00785) RY*( 1) N 2 s( 3.94%)p21.75( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0000 0.0000 0.0718 -0.9206 0.0478 -0.0536 0.0000 0.0000 0.2748 0.0181 0.1639 28. (0.00325) RY*( 2) N 2 s( 5.51%)p10.48( 57.72%)d 6.68( 36.77%) 0.0000 -0.0047 0.2090 -0.1066 0.0000 0.0000 0.0338 -0.0634 0.0035 -0.7563 0.0000 0.0000 -0.5701 0.1487 0.1436 29. (0.00240) RY*( 3) N 2 s( 0.00%)p 1.00( 23.73%)d 3.21( 76.27%) 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.0000 0.0000 0.0000 0.6237 0.6113 0.0000 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.49%) 0.0000 0.0352 0.6948 0.0153 0.0000 0.0000 0.0278 0.0705 -0.0380 0.5232 0.0000 0.0000 -0.3223 0.1856 0.3106 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.04%)d 0.78( 43.96%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.7485 0.0000 0.0000 0.0000 0.0000 -0.0626 0.6601 0.0000 0.0000 0.0000 32. (0.00005) RY*( 6) N 2 s( 33.32%)p 0.75( 24.97%)d 1.25( 41.71%) 33. (0.00002) RY*( 7) N 2 s( 96.87%)p 0.00( 0.41%)d 0.03( 2.72%) 34. (0.00002) RY*( 8) N 2 s( 2.83%)p 1.16( 3.27%)d33.23( 93.91%) 35. (0.00000) RY*( 9) N 2 s( 8.42%)p 0.11( 0.95%)d10.77( 90.64%) 36. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 37. (0.00212) RY*( 1) F 3 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 -0.0089 -0.5352 0.0183 0.0919 0.0000 0.0000 0.2632 0.1534 0.1886 38. (0.00059) RY*( 2) F 3 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 0.3020 -0.4689 0.0000 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 0.0058 0.2875 0.0211 0.5619 0.0000 0.0000 -0.1129 -0.2281 -0.5258 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.49( 40.74%)d91.33( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 -0.0080 0.4933 -0.0118 0.4049 0.0000 0.0000 -0.0175 0.5288 0.5534 41. (0.00003) RY*( 5) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 42. (0.00001) RY*( 6) F 3 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 43. (0.00001) RY*( 7) F 3 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 44. (0.00001) RY*( 8) F 3 s( 1.90%)p 1.89( 3.60%)d49.66( 94.50%) 45. (0.00001) RY*( 9) F 3 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 46. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.53%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0000 0.0000 0.0089 0.5352 0.0183 0.0919 0.0000 0.0000 -0.2632 0.1534 0.1886 48. (0.00059) RY*( 2) F 4 s( 0.00%)p 1.00( 68.89%)d 0.45( 31.11%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 0.0000 0.0000 0.0000 -0.3020 -0.4689 0.0000 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.88%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0000 0.0000 -0.0058 -0.2875 0.0211 0.5619 0.0000 0.0000 0.1129 -0.2281 -0.5258 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.49( 40.74%)d91.33( 58.61%) 0.0000 -0.0037 0.0600 0.0529 0.0000 0.0000 0.0080 -0.4933 -0.0118 0.4049 0.0000 0.0000 0.0175 0.5288 0.5534 51. (0.00003) RY*( 5) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 52. (0.00001) RY*( 6) F 4 s( 85.52%)p 0.10( 8.35%)d 0.07( 6.12%) 53. (0.00001) RY*( 7) F 4 s( 3.47%)p 0.98( 3.39%)d26.87( 93.14%) 54. (0.00001) RY*( 8) F 4 s( 1.90%)p 1.89( 3.60%)d49.66( 94.50%) 55. (0.00001) RY*( 9) F 4 s( 24.81%)p 3.01( 74.72%)d 0.02( 0.47%) 56. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 57. (0.15908) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0190 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0593 -0.0190 0.0000 0.0000 0.0000 58. (0.02675) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 0.8138 0.0445 0.0907 -0.0146 0.0000 0.0000 -0.0206 0.0308 0.0168 ( 50.00%) -0.7071* N 2 s( 32.57%)p 2.07( 67.26%)d 0.01( 0.17%) 0.0000 -0.5657 0.0755 0.0033 0.0000 0.0000 -0.8138 -0.0445 0.0907 -0.0146 0.0000 0.0000 0.0206 0.0308 0.0168 59. (0.08153) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 -0.3372 -0.0570 0.8701 0.0294 0.0000 0.0000 0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 3 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 0.3804 -0.0013 -0.8438 0.0047 0.0000 0.0000 0.0283 0.0075 -0.0256 60. (0.08153) BD*( 1) N 2 - F 4 ( 64.83%) 0.8052* N 2 s( 12.24%)p 7.15( 87.48%)d 0.02( 0.27%) 0.0000 -0.3474 0.0401 -0.0101 0.0000 0.0000 0.3372 0.0570 0.8701 0.0294 0.0000 0.0000 -0.0126 0.0028 -0.0506 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 -0.3759 0.0202 -0.0019 0.0000 0.0000 -0.3804 0.0013 -0.8438 0.0047 0.0000 0.0000 -0.0283 0.0075 -0.0256 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 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 270.0 95.1 270.0 5.1 95.1 90.0 5.1 9. LP ( 1) N 1 -- -- 44.9 90.0 -- -- -- -- 10. LP ( 1) N 2 -- -- 44.9 270.0 -- -- -- -- 12. LP ( 2) F 3 -- -- 73.9 90.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 73.9 270.0 -- -- -- -- 16. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 38. RY*( 2) F 3 0.58 1.86 0.029 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 0.58 1.86 0.029 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 0.80 2.72 0.042 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 0.80 2.72 0.042 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 1.15 2.15 0.045 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 2.97 0.95 0.048 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 1.15 2.15 0.045 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 1.04 1.41 0.034 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 2.97 0.95 0.048 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.98 15.25 0.191 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 2.08 14.46 0.158 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.98 15.25 0.191 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 2.08 14.46 0.158 9. LP ( 1) N 1 / 27. RY*( 1) N 2 4.21 1.43 0.070 9. LP ( 1) N 1 / 28. RY*( 2) N 2 0.65 1.83 0.031 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.11 0.63 0.024 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 14.99 0.63 0.087 10. LP ( 1) N 2 / 17. RY*( 1) N 1 4.21 1.43 0.070 10. LP ( 1) N 2 / 18. RY*( 2) N 1 0.65 1.83 0.031 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 14.99 0.63 0.087 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.11 0.63 0.024 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.59 2.36 0.033 11. LP ( 1) F 3 / 20. RY*( 4) N 1 1.38 2.36 0.051 12. LP ( 2) F 3 / 18. RY*( 2) N 1 1.64 1.80 0.049 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 13. LP ( 3) F 3 / 19. RY*( 3) N 1 1.46 2.07 0.050 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.68 1.59 0.030 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.59 2.36 0.033 14. LP ( 1) F 4 / 30. RY*( 4) N 2 1.38 2.36 0.051 15. LP ( 2) F 4 / 28. RY*( 2) N 2 1.64 1.80 0.049 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 5.27 1.07 0.067 16. LP ( 3) F 4 / 29. RY*( 3) N 2 1.46 2.07 0.050 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.68 1.59 0.030 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 18.62 0.36 0.074 57. BD*( 1) N 1 - N 2 / 19. RY*( 3) N 1 0.86 1.71 0.120 57. BD*( 1) N 1 - N 2 / 29. RY*( 3) N 2 0.86 1.71 0.120 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99898 -0.47353 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99262 -1.10406 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88207 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88207 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99956 -14.38637 27(v),59(g) 6. CR ( 1) N 2 1.99956 -14.38637 17(v),60(g) 7. CR ( 1) F 3 1.99997 -24.56861 8. CR ( 1) F 4 1.99997 -24.56861 9. LP ( 1) N 1 1.93101 -0.56225 60(v),27(v),59(g),28(v) 10. LP ( 1) N 2 1.93101 -0.56225 59(v),17(v),60(g),18(v) 11. LP ( 1) F 3 1.99590 -1.09623 20(v),18(v) 12. LP ( 2) F 3 1.98517 -0.53486 58(v),18(v) 13. LP ( 3) F 3 1.91778 -0.44580 57(v),19(v),21(v) 14. LP ( 1) F 4 1.99590 -1.09623 30(v),28(v) 15. LP ( 2) F 4 1.98517 -0.53486 58(v),28(v) 16. LP ( 3) F 4 1.91778 -0.44580 57(v),29(v),31(v) 17. RY*( 1) N 1 0.00785 0.86483 18. RY*( 2) N 1 0.00325 1.26859 19. RY*( 3) N 1 0.00240 1.62225 20. RY*( 4) N 1 0.00206 1.26645 21. RY*( 5) N 1 0.00018 1.14264 22. RY*( 6) N 1 0.00005 1.47482 23. RY*( 7) N 1 0.00002 3.41413 24. RY*( 8) N 1 0.00002 2.17631 25. RY*( 9) N 1 0.00000 2.29594 26. RY*( 10) N 1 0.00000 1.66573 27. RY*( 1) N 2 0.00785 0.86483 28. RY*( 2) N 2 0.00325 1.26859 29. RY*( 3) N 2 0.00240 1.62225 30. RY*( 4) N 2 0.00206 1.26645 31. RY*( 5) N 2 0.00018 1.14264 32. RY*( 6) N 2 0.00005 1.47482 33. RY*( 7) N 2 0.00002 3.41413 34. RY*( 8) N 2 0.00002 2.17631 35. RY*( 9) N 2 0.00000 2.29594 36. RY*( 10) N 2 0.00000 1.66573 37. RY*( 1) F 3 0.00212 1.61766 38. RY*( 2) F 3 0.00059 1.38713 39. RY*( 3) F 3 0.00034 1.75392 40. RY*( 4) F 3 0.00020 1.85330 41. RY*( 5) F 3 0.00003 1.75484 42. RY*( 6) F 3 0.00001 3.02757 43. RY*( 7) F 3 0.00001 2.39516 44. RY*( 8) F 3 0.00001 2.06728 45. RY*( 9) F 3 0.00001 1.50890 46. RY*( 10) F 3 0.00000 1.81462 47. RY*( 1) F 4 0.00212 1.61766 48. RY*( 2) F 4 0.00059 1.38713 49. RY*( 3) F 4 0.00034 1.75392 50. RY*( 4) F 4 0.00020 1.85330 51. RY*( 5) F 4 0.00003 1.75484 52. RY*( 6) F 4 0.00001 3.02757 53. RY*( 7) F 4 0.00001 2.39516 54. RY*( 8) F 4 0.00001 2.06728 55. RY*( 9) F 4 0.00001 1.50890 56. RY*( 10) F 4 0.00000 1.81462 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53026 59. BD*( 1) N 1 - F 3 0.08153 0.07046 60. BD*( 1) N 2 - F 4 0.08153 0.07046 ------------------------------- Total Lewis 31.61283 ( 98.7901%) Valence non-Lewis 0.34890 ( 1.0903%) Rydberg non-Lewis 0.03827 ( 0.1196%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0016 0.0019 3.2233 4.3533 5.0998 Low frequencies --- 347.8772 561.2472 771.6105 Diagonal vibrational polarizability: 0.0000000 5.6165762 2.5934613 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A2 B2 Frequencies -- 347.8772 561.2472 771.6105 Red. masses -- 18.7618 14.6339 16.6110 Frc consts -- 1.3378 2.7159 5.8270 IR Inten -- 0.6108 0.0000 74.7044 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.15 0.66 0.00 0.00 0.00 0.49 0.05 2 7 0.00 0.01 -0.15 -0.66 0.00 0.00 0.00 0.49 -0.05 3 9 0.00 0.68 0.11 -0.25 0.00 0.00 0.00 -0.36 0.36 4 9 0.00 -0.68 0.11 0.25 0.00 0.00 0.00 -0.36 -0.36 4 5 6 A1 B2 A1 Frequencies -- 949.4548 987.2543 1636.6075 Red. masses -- 15.9279 14.4219 14.0033 Frc consts -- 8.4597 8.2819 22.0989 IR Inten -- 75.4125 81.1265 20.5391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.55 0.00 0.07 0.67 0.00 0.71 0.00 2 7 0.00 0.00 0.55 0.00 0.07 -0.67 0.00 -0.71 0.00 3 9 0.00 0.16 -0.41 0.00 -0.05 -0.20 0.00 0.00 0.00 4 9 0.00 -0.16 -0.41 0.00 -0.05 0.20 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 66.00295 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 92.56225 226.89185 319.45410 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.93574 0.38174 0.27113 Rotational constants (GHZ): 19.49759 7.95419 5.64945 Zero-point vibrational energy 31426.2 (Joules/Mol) 7.51104 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 500.52 807.51 1110.18 1366.05 1420.44 (Kelvin) 2354.71 Zero-point correction= 0.011970 (Hartree/Particle) Thermal correction to Energy= 0.015522 Thermal correction to Enthalpy= 0.016466 Thermal correction to Gibbs Free Energy= -0.013312 Sum of electronic and zero-point Energies= -309.000444 Sum of electronic and thermal Energies= -308.996892 Sum of electronic and thermal Enthalpies= -308.995947 Sum of electronic and thermal Free Energies= -309.025725 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.740 10.228 62.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.480 Rotational 0.889 2.981 22.044 Vibrational 7.963 4.267 2.148 Vibration 1 0.726 1.580 1.176 Vibration 2 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.132718D+07 6.122931 14.098569 Total V=0 0.425172D+12 11.628564 26.775759 Vib (Bot) 0.429522D-05 -5.367014 -12.358007 Vib (Bot) 1 0.531087D+00 -0.274835 -0.632830 Vib (Bot) 2 0.276586D+00 -0.558169 -1.285232 Vib (V=0) 0.137600D+01 0.138619 0.319182 Vib (V=0) 1 0.122942D+01 0.089700 0.206542 Vib (V=0) 2 0.107140D+01 0.029952 0.068968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210765D+08 7.323799 16.863670 Rotational 0.146604D+05 4.166146 9.592906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000417 0.000000000 0.000000451 2 7 0.000000417 0.000000000 0.000000451 3 9 -0.000000153 0.000000000 -0.000000451 4 9 0.000000153 0.000000000 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000451 RMS 0.000000317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000570 RMS 0.000000366 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.78191 R2 0.06834 0.28678 R3 0.06834 0.01592 0.28678 A1 0.11073 0.06674 -0.05117 0.48860 A2 0.11073 -0.05117 0.06674 0.05909 0.48860 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.10658 ITU= 0 Eigenvalues --- 0.10658 0.20807 0.28297 0.47371 0.49230 Eigenvalues --- 0.87562 Angle between quadratic step and forces= 24.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.71D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00000 0.00000 0.00000 0.00000 2.30491 R2 2.62900 0.00000 0.00000 0.00000 0.00000 2.62900 R3 2.62900 0.00000 0.00000 0.00000 0.00000 2.62900 A1 1.99493 0.00000 0.00000 0.00000 0.00000 1.99493 A2 1.99493 0.00000 0.00000 0.00000 0.00000 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-9.024422D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2197 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3009 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3009 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213185D-01 0.541862D-01 0.180746D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.213185D-01 -0.541862D-01 -0.180746D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.165560D+02 0.245334D+01 0.272971D+01 aniso 0.125539D+02 0.186029D+01 0.206985D+01 xx 0.236769D+02 0.350855D+01 0.390379D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.918730D+01 0.136142D+01 0.151478D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.737796D-03 0.109330D-03 0.121646D-03 zz 0.168038D+02 0.249006D+01 0.277057D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -3.58549606 -0.26522472 -0.15066512 7 -1.28058187 -0.26522472 -0.15066512 9 -4.66740700 -0.26522472 2.24539878 9 -0.19867093 -0.26522472 2.24539878 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213185D-01 0.541862D-01 0.180746D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.213185D-01 0.541862D-01 0.180746D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.165560D+02 0.245334D+01 0.272971D+01 aniso 0.125539D+02 0.186029D+01 0.206985D+01 xx 0.236769D+02 0.350855D+01 0.390379D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.918730D+01 0.136142D+01 0.151478D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.168038D+02 0.249006D+01 0.277057D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-KK-216-019-S|Freq|RB3LYP|6-31G(d,p)|F2N2|LEERYAN|31-Mar-2026| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) F req||leeryan_n2f2_optf||0,1|N,-1.8973628073,0.1403586019,0.0797149483| N,-0.6776547408,0.1403586019,0.0797149505|F,-2.4698854181,0.1402357781 ,-1.1882274579|F,-0.1051321255,0.1402357781,-1.1882274536||Version=EM6 4W-G16RevC.01|State=1-A1|HF=-309.0124133|RMSD=8.331e-010|RMSF=3.175e-0 07|ZeroPoint=0.0119696|Thermal=0.0155216|ETot=-308.9968917|HTot=-308.9 959475|GTot=-309.0257249|Dipole=0.,-0.0000021,-0.0213185|DipoleDeriv=0 .3824084,0.0000376,0.3877033,0.0000644,-0.0044572,0.0000539,0.6647958, 0.0000539,0.5523384,0.3824084,-0.0000376,-0.3877033,-0.0000644,-0.0044 573,0.0000539,-0.6647958,0.0000539,0.5523384,-0.3824084,-0.000013,-0.1 340893,-0.0000734,0.0044572,-0.0000539,-0.7577427,-0.0000539,-0.552338 4,-0.3824084,0.000013,0.1340893,0.0000734,0.0044573,-0.0000539,0.75774 27,-0.0000539,-0.5523384|Polar=23.6769013,0.,9.1872989,0.,0.0007378,16 .8037633|Quadrupole=-0.5669859,0.9358698,-0.3688839,0.,0.,-0.0001264|P G=C02V [SGV(F2N2)]|NImag=0||0.77522675,-0.00000317,0.06978324,-0.03276 721,0.00002791,0.35792491,-0.64408362,-0.00000296,-0.03059420,0.775226 75,0.00000296,-0.06978007,-0.00000269,0.00000317,0.06978324,0.03059419 ,-0.00000269,-0.09751257,0.03276721,0.00002791,0.35792491,-0.05982426, -0.00000118,-0.01218260,-0.07131887,-0.00000732,-0.07554401,0.12633490 ,-0.00000512,-0.03599010,-0.00001721,-0.00000533,0.03598693,-0.0000080 1,0.00000948,0.01857010,-0.05287932,-0.00001721,-0.21368287,-0.0550523 3,-0.00000801,-0.04672947,0.09782913,0.00002059,0.23113584,-0.07131887 ,0.00000732,0.07554401,-0.05982426,0.00000118,0.01218260,0.00480823,0. 00000098,0.01010252,0.12633490,0.00000533,0.03598693,-0.00000801,0.000 00512,-0.03599010,-0.00001721,-0.00000098,-0.01856693,0.00000463,-0.00 000948,0.01857010,0.05505233,-0.00000801,-0.04672946,0.05287932,-0.000 01721,-0.21368287,-0.01010252,0.00000463,0.02927650,-0.09782913,0.0000 2059,0.23113584||0.00000042,0.,-0.00000045,-0.00000042,0.,-0.00000045, 0.00000015,0.,0.00000045,-0.00000015,0.,0.00000045|||@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 31 15:50:18 2026.