Entering Link 1 = C:\G16W\l1.exe PID= 15116. 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 10-Apr-2025 ****************************************** %mem=2GB %chk=D:\LAM_N2F2_OPT_POP.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 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; ------------ LAM_OPT_N2F2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.12029 -0.62041 0. N 0.12029 0.62042 0. F -1.05849 -1.11929 0. F -1.0585 1.11927 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2408 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) 112.9389 estimate D2E/DX2 ! ! A2 A(1,2,4) 112.9376 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 0.120289 -0.620414 0.000000 2 7 0 0.120289 0.620417 0.000000 3 9 0 -1.058490 -1.119292 0.000000 4 9 0 -1.058501 1.119270 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.240830 0.000000 3 F 1.280000 2.101453 0.000000 4 F 2.101438 1.280000 2.238561 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.908055 0.000000 2 7 0 -0.906061 0.060285 0.000000 3 9 0 1.169658 0.388151 0.000000 4 9 0 -0.464944 -1.141304 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5585494 8.6564223 6.2558548 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8644361081 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.00D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2565430. 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) = -308.995300875 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.77778 -24.77778 -14.49781 -14.49729 -1.37062 Alpha occ. eigenvalues -- -1.30895 -1.01886 -0.71499 -0.64743 -0.57779 Alpha occ. eigenvalues -- -0.57778 -0.50480 -0.47528 -0.36083 -0.36021 Alpha occ. eigenvalues -- -0.35439 Alpha virt. eigenvalues -- -0.06736 0.05021 0.23375 0.34037 0.55106 Alpha virt. eigenvalues -- 0.61701 0.61738 0.61749 0.67806 0.68500 Alpha virt. eigenvalues -- 0.72781 0.98648 1.05155 1.06598 1.11175 Alpha virt. eigenvalues -- 1.16427 1.24450 1.34237 1.34529 1.40172 Alpha virt. eigenvalues -- 1.40541 1.53849 1.56246 1.77668 1.78820 Alpha virt. eigenvalues -- 1.82567 1.82787 1.87803 1.98520 2.04002 Alpha virt. eigenvalues -- 2.20106 2.35099 2.36259 2.43131 2.45572 Alpha virt. eigenvalues -- 2.64198 2.65388 2.84097 2.90994 3.12541 Alpha virt. eigenvalues -- 3.37682 3.84303 3.90314 4.59102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.77778 -24.77778 -14.49781 -14.49729 -1.37062 1 1 N 1S 0.00000 0.00000 0.70144 0.70268 -0.07970 2 2S 0.00030 -0.00007 0.02462 0.02412 0.16875 3 2PX 0.00050 -0.00017 0.00049 0.00052 0.04678 4 2PY -0.00020 0.00021 -0.00159 -0.00169 -0.08815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00024 -0.00044 0.00222 0.00435 0.07305 7 3PX -0.00032 0.00030 0.00028 -0.00058 0.00233 8 3PY -0.00016 0.00031 0.00043 -0.00044 -0.01267 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00021 -0.00017 -0.00531 -0.00505 0.01016 11 4YY 0.00007 -0.00017 -0.00564 -0.00521 0.00422 12 4ZZ -0.00005 0.00003 -0.00561 -0.00585 -0.01023 13 4XY -0.00006 -0.00007 -0.00027 0.00032 -0.00597 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.70268 -0.70144 -0.07970 17 2S 0.00017 0.00025 0.02467 -0.02408 0.16875 18 2PX -0.00001 0.00026 0.00155 -0.00165 0.08486 19 2PY -0.00025 -0.00048 -0.00059 0.00063 -0.05253 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00047 0.00016 0.00223 -0.00435 0.07305 22 3PX -0.00009 0.00037 -0.00044 -0.00048 0.01249 23 3PY 0.00004 0.00041 -0.00025 -0.00055 -0.00317 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00007 0.00018 -0.00568 0.00516 0.00356 26 4YY 0.00005 0.00027 -0.00529 0.00507 0.01082 27 4ZZ -0.00002 -0.00006 -0.00562 0.00584 -0.01023 28 4XY -0.00008 0.00001 -0.00024 -0.00033 -0.00547 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.91019 -0.39705 0.00004 0.00008 -0.13363 32 2S 0.01824 -0.00783 0.00043 0.00076 0.30612 33 2PX -0.00077 0.00033 -0.00010 -0.00023 -0.08768 34 2PY 0.00029 -0.00016 0.00008 0.00005 0.02564 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01321 -0.00602 -0.00109 -0.00197 0.24760 37 3PX 0.00042 -0.00015 0.00046 0.00080 -0.04331 38 3PY -0.00009 0.00022 -0.00031 -0.00022 0.01179 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00750 0.00334 -0.00024 -0.00011 0.02517 41 4YY -0.00725 0.00316 0.00024 0.00045 0.00778 42 4ZZ -0.00719 0.00323 0.00029 0.00058 0.00568 43 4XY 0.00013 -0.00016 0.00027 0.00024 -0.00687 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.39707 0.91018 0.00004 -0.00008 -0.13363 47 2S 0.00804 0.01815 0.00043 -0.00076 0.30612 48 2PX -0.00008 -0.00027 -0.00007 0.00003 -0.01977 49 2PY 0.00035 0.00079 0.00010 -0.00023 0.08918 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00559 0.01340 -0.00109 0.00196 0.24760 52 3PX -0.00010 0.00020 0.00028 -0.00016 -0.00889 53 3PY -0.00020 -0.00041 -0.00048 0.00081 0.04400 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00316 -0.00723 0.00027 -0.00047 0.00707 56 4YY -0.00322 -0.00757 -0.00027 0.00013 0.02589 57 4ZZ -0.00308 -0.00726 0.00029 -0.00058 0.00568 58 4XY -0.00002 0.00018 0.00023 -0.00019 -0.00548 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.30895 -1.01886 -0.71499 -0.64743 -0.57779 1 1 N 1S -0.04984 -0.12616 0.10237 -0.00599 0.00000 2 2S 0.10187 0.28814 -0.23649 0.01792 0.00000 3 2PX 0.09827 -0.17889 -0.14618 0.30904 0.00000 4 2PY -0.02755 -0.13828 -0.01740 0.01915 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28472 6 3S 0.04852 0.18486 -0.27928 0.00569 0.00000 7 3PX 0.00197 -0.03506 -0.00915 0.08243 0.00000 8 3PY 0.00156 -0.03195 0.00834 0.00875 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14414 10 4XX 0.01230 -0.00512 -0.00403 0.00710 0.00000 11 4YY -0.00772 0.00752 0.01354 0.00118 0.00000 12 4ZZ -0.00745 -0.00847 0.00620 -0.00133 0.00000 13 4XY -0.01782 0.02323 0.01552 -0.02118 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00394 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02716 16 2 N 1S 0.04984 -0.12616 -0.10237 -0.00599 0.00000 17 2S -0.10187 0.28813 0.23649 0.01792 0.00000 18 2PX -0.02097 0.14985 -0.02707 -0.03963 0.00000 19 2PY 0.09988 0.16931 -0.14469 -0.30709 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.28472 21 3S -0.04852 0.18486 0.27928 0.00569 0.00000 22 3PX 0.00169 0.03421 0.00772 -0.01421 0.00000 23 3PY 0.00187 0.03286 -0.00968 -0.08167 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14414 25 4XX 0.00967 0.01013 -0.01525 -0.00122 0.00000 26 4YY -0.01426 -0.00773 0.00573 0.00951 0.00000 27 4ZZ 0.00745 -0.00847 -0.00620 -0.00133 0.00000 28 4XY 0.01614 0.02206 -0.01404 -0.02054 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02683 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00574 31 3 F 1S -0.15318 0.08662 -0.07276 0.05177 0.00000 32 2S 0.34645 -0.19078 0.15378 -0.09228 0.00000 33 2PX -0.07781 -0.05491 0.26870 -0.28779 0.00000 34 2PY 0.03702 -0.00091 -0.15187 0.20378 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33675 36 3S 0.31014 -0.23500 0.25536 -0.21393 0.00000 37 3PX -0.04242 -0.02591 0.15030 -0.16307 0.00000 38 3PY 0.01848 0.00504 -0.08311 0.12273 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.21712 40 4XX 0.02073 0.01049 -0.01848 0.01992 0.00000 41 4YY 0.00616 -0.00295 -0.00431 0.00998 0.00000 42 4ZZ 0.00431 -0.00234 0.00362 0.00419 0.00000 43 4XY -0.00833 -0.00247 0.01281 -0.01433 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02096 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00518 46 4 F 1S 0.15318 0.08662 0.07276 0.05177 0.00000 47 2S -0.34645 -0.19078 -0.15377 -0.09229 0.00000 48 2PX 0.03177 0.00455 -0.13370 -0.18424 0.00000 49 2PY -0.08009 0.05473 0.27818 0.30068 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33675 51 3S -0.31014 -0.23501 -0.25536 -0.21394 0.00000 52 3PX 0.01562 -0.00331 -0.07295 -0.11164 0.00000 53 3PY -0.04355 0.02619 0.15548 0.17086 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.21712 55 4XX -0.00526 -0.00317 0.00290 0.00838 0.00000 56 4YY -0.02162 0.01071 0.01988 0.02152 0.00000 57 4ZZ -0.00431 -0.00234 -0.00362 0.00419 0.00000 58 4XY 0.00714 -0.00142 -0.01161 -0.01345 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00377 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.02126 11 12 13 14 15 O O O O O Eigenvalues -- -0.57778 -0.50480 -0.47528 -0.36083 -0.36021 1 1 N 1S 0.04417 0.00000 -0.02535 0.10294 0.03693 2 2S -0.09701 0.00000 0.05485 -0.23229 -0.05201 3 2PX 0.03308 0.00000 -0.03083 0.10294 -0.07250 4 2PY -0.23082 0.00000 0.15826 -0.24828 -0.39674 5 2PZ 0.00000 0.14008 0.00000 0.00000 0.00000 6 3S -0.14960 0.00000 0.07349 -0.51101 -0.21537 7 3PX 0.00910 0.00000 0.04362 0.07293 -0.00623 8 3PY -0.10773 0.00000 0.09318 -0.10390 -0.19674 9 3PZ 0.00000 0.09394 0.00000 0.00000 0.00000 10 4XX -0.01712 0.00000 0.00234 0.03502 -0.00256 11 4YY 0.03066 0.00000 -0.01545 0.00755 0.02772 12 4ZZ -0.00412 0.00000 0.00199 -0.00586 -0.00300 13 4XY -0.01267 0.00000 0.01513 -0.00264 0.01424 14 4XZ 0.00000 0.01971 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00849 0.00000 0.00000 0.00000 16 2 N 1S 0.04417 0.00000 0.02536 -0.10311 0.03645 17 2S -0.09701 0.00000 -0.05485 0.23253 -0.05091 18 2PX 0.22811 0.00000 0.15587 -0.24279 0.39952 19 2PY -0.04833 0.00000 -0.04126 0.11898 0.04656 20 2PZ 0.00000 -0.14009 0.00000 0.00000 0.00000 21 3S -0.14960 0.00000 -0.07350 0.51203 -0.21294 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0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00002 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 -0.00001 -0.00002 0.00005 0.00000 0.00000 52 3PX -0.00009 -0.00013 0.00029 0.00000 0.00000 53 3PY 0.00005 -0.00003 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00005 55 4XX 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 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 2.08613 47 2S -0.05247 0.57061 48 2PX 0.00000 0.00000 0.90142 49 2PY 0.00000 0.00000 0.00000 0.64044 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.87358 51 3S -0.04001 0.44035 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.29812 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.19548 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.29552 55 4XX -0.00043 0.00320 0.00000 0.00000 0.00000 56 4YY -0.00053 0.00760 0.00000 0.00000 0.00000 57 4ZZ -0.00044 0.00371 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 0.65166 52 3PX 0.00000 0.39792 53 3PY 0.00000 0.00000 0.24180 54 3PZ 0.00000 0.00000 0.00000 0.40248 55 4XX 0.00238 0.00000 0.00000 0.00000 0.00085 56 4YY 0.00072 0.00000 0.00000 0.00000 0.00023 57 4ZZ 0.00463 0.00000 0.00000 0.00000 0.00015 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 0.00556 57 4ZZ 0.00024 0.00048 58 4XY 0.00000 0.00000 0.00158 59 4XZ 0.00000 0.00000 0.00000 0.00014 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 Gross orbital populations: 1 1 1 N 1S 1.99265 2 2S 0.88602 3 2PX 0.60825 4 2PY 0.95937 5 2PZ 0.69367 6 3S 0.84031 7 3PX 0.08144 8 3PY 0.32458 9 3PZ 0.39351 10 4XX 0.01794 11 4YY -0.01207 12 4ZZ -0.01282 13 4XY 0.03200 14 4XZ 0.01842 15 4YZ 0.01055 16 2 N 1S 1.99265 17 2S 0.88602 18 2PX 0.96487 19 2PY 0.60275 20 2PZ 0.69367 21 3S 0.84032 22 3PX 0.32171 23 3PY 0.08431 24 3PZ 0.39351 25 4XX -0.01089 26 4YY 0.01822 27 4ZZ -0.01282 28 4XY 0.03054 29 4XZ 0.01100 30 4YZ 0.01797 31 3 F 1S 1.99334 32 2S 0.96531 33 2PX 0.93209 34 2PY 1.19273 35 2PZ 1.17694 36 3S 0.94474 37 3PX 0.52030 38 3PY 0.66667 39 3PZ 0.69942 40 4XX 0.03851 41 4YY 0.01057 42 4ZZ 0.00848 43 4XY 0.00959 44 4XZ 0.00647 45 4YZ 0.00102 46 4 F 1S 1.99334 47 2S 0.96531 48 2PX 1.20867 49 2PY 0.91614 50 2PZ 1.17694 51 3S 0.94475 52 3PX 0.67840 53 3PY 0.50857 54 3PZ 0.69942 55 4XX 0.00941 56 4YY 0.04019 57 4ZZ 0.00848 58 4XY 0.00906 59 4XZ 0.00072 60 4YZ 0.00676 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.566648 0.195071 0.120692 -0.048592 2 N 0.195071 6.566648 -0.048590 0.120689 3 F 0.120692 -0.048590 9.093135 0.000942 4 F -0.048592 0.120689 0.000942 9.093144 Mulliken charges: 1 1 N 0.166181 2 N 0.166182 3 F -0.166180 4 F -0.166183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.166181 2 N 0.166182 3 F -0.166180 4 F -0.166183 Electronic spatial extent (au): = 184.3260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4643 Y= -0.4962 Z= 0.0000 Tot= 0.6795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0319 YY= -21.0672 ZZ= -19.0695 XY= 0.2647 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6424 YY= -0.6777 ZZ= 1.3201 XY= 0.2647 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2799 YYY= -7.6960 ZZZ= 0.0000 XYY= 1.9778 XXY= -2.1981 XXZ= 0.0000 XZZ= 1.7430 YZZ= -1.8629 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4750 YYYY= -83.2111 ZZZZ= -12.7168 XXXY= -12.0967 XXXZ= 0.0000 YYYX= -12.4259 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.6391 XXZZ= -15.9658 YYZZ= -15.4496 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8786 N-N= 1.238644361081D+02 E-N=-9.791672278926D+02 KE= 3.071968580322D+02 Symmetry A' KE= 2.909077281514D+02 Symmetry A" KE= 1.628912988082D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.777782 37.083349 2 O -24.777781 37.082993 3 O -14.497813 21.963673 4 O -14.497287 21.967839 5 O -1.370616 3.175632 6 O -1.308950 3.694194 7 O -1.018856 2.907450 8 O -0.714993 3.233390 9 O -0.647432 2.937152 10 O -0.577794 2.289334 11 O -0.577776 2.444593 12 O -0.504799 3.085587 13 O -0.475281 3.241648 14 O -0.360833 3.024503 15 O -0.360210 2.697449 16 O -0.354387 2.769644 17 V -0.067357 2.627946 18 V 0.050205 3.634483 19 V 0.233751 4.185986 20 V 0.340365 2.764088 21 V 0.551057 2.253211 22 V 0.617014 2.005562 23 V 0.617384 2.528274 24 V 0.617491 2.853859 25 V 0.678062 2.245970 26 V 0.684998 2.274941 27 V 0.727812 2.546958 28 V 0.986475 3.130223 29 V 1.051547 3.775653 30 V 1.065979 3.153148 31 V 1.111754 4.393072 32 V 1.164272 2.686639 33 V 1.244500 4.497798 34 V 1.342367 2.586476 35 V 1.345286 2.815758 36 V 1.401725 2.696794 37 V 1.405414 4.109914 38 V 1.538490 3.597313 39 V 1.562456 2.812855 40 V 1.776682 3.004625 41 V 1.788195 2.830121 42 V 1.825670 2.925670 43 V 1.827871 3.342748 44 V 1.878030 3.600970 45 V 1.985196 3.755563 46 V 2.040024 3.579714 47 V 2.201063 3.726633 48 V 2.350988 3.623111 49 V 2.362593 4.201795 50 V 2.431315 3.744327 51 V 2.455721 4.050033 52 V 2.641981 5.029317 53 V 2.653881 3.947525 54 V 2.840974 5.726059 55 V 2.909943 5.851820 56 V 3.125408 5.622483 57 V 3.376824 9.021637 58 V 3.843030 9.137421 59 V 3.903142 11.211832 60 V 4.591016 12.477966 Total kinetic energy from orbitals= 3.071968580322D+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: LAM_OPT_N2F2 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) 1.99967 -14.36622 2 N 1 S Val( 2S) 1.49306 -0.63736 3 N 1 S Ryd( 3S) 0.01303 1.01865 4 N 1 S Ryd( 4S) 0.00012 3.50969 5 N 1 px Val( 2p) 0.74995 -0.17746 6 N 1 px Ryd( 3p) 0.01145 0.72072 7 N 1 py Val( 2p) 1.41691 -0.26733 8 N 1 py Ryd( 3p) 0.00658 0.68511 9 N 1 pz Val( 2p) 1.09882 -0.27001 10 N 1 pz Ryd( 3p) 0.00064 0.67587 11 N 1 dxy Ryd( 3d) 0.00307 2.42881 12 N 1 dxz Ryd( 3d) 0.00261 1.98301 13 N 1 dyz Ryd( 3d) 0.00348 1.86527 14 N 1 dx2y2 Ryd( 3d) 0.00363 2.24765 15 N 1 dz2 Ryd( 3d) 0.00152 2.29525 16 N 2 S Cor( 1S) 1.99967 -14.36622 17 N 2 S Val( 2S) 1.49307 -0.63736 18 N 2 S Ryd( 3S) 0.01303 1.01866 19 N 2 S Ryd( 4S) 0.00012 3.50969 20 N 2 px Val( 2p) 1.42418 -0.26780 21 N 2 px Ryd( 3p) 0.00672 0.67929 22 N 2 py Val( 2p) 0.74267 -0.17698 23 N 2 py Ryd( 3p) 0.01131 0.72654 24 N 2 pz Val( 2p) 1.09882 -0.27001 25 N 2 pz Ryd( 3p) 0.00064 0.67587 26 N 2 dxy Ryd( 3d) 0.00303 2.41375 27 N 2 dxz Ryd( 3d) 0.00357 1.86757 28 N 2 dyz Ryd( 3d) 0.00252 1.98072 29 N 2 dx2y2 Ryd( 3d) 0.00367 2.26271 30 N 2 dz2 Ryd( 3d) 0.00152 2.29525 31 F 3 S Cor( 1S) 1.99994 -24.56017 32 F 3 S Val( 2S) 1.85345 -1.30014 33 F 3 S Ryd( 3S) 0.00218 1.61636 34 F 3 S Ryd( 4S) 0.00009 3.43692 35 F 3 px Val( 2p) 1.54724 -0.46132 36 F 3 px Ryd( 3p) 0.00056 1.56368 37 F 3 py Val( 2p) 1.89280 -0.46296 38 F 3 py Ryd( 3p) 0.00075 1.33446 39 F 3 pz Val( 2p) 1.89149 -0.46431 40 F 3 pz Ryd( 3p) 0.00075 1.19379 41 F 3 dxy Ryd( 3d) 0.00170 2.32934 42 F 3 dxz Ryd( 3d) 0.00196 1.96219 43 F 3 dyz Ryd( 3d) 0.00024 1.83104 44 F 3 dx2y2 Ryd( 3d) 0.00180 2.28978 45 F 3 dz2 Ryd( 3d) 0.00048 2.10868 46 F 4 S Cor( 1S) 1.99994 -24.56017 47 F 4 S Val( 2S) 1.85345 -1.30014 48 F 4 S Ryd( 3S) 0.00218 1.61634 49 F 4 S Ryd( 4S) 0.00009 3.43691 50 F 4 px Val( 2p) 1.91670 -0.46374 51 F 4 px Ryd( 3p) 0.00080 1.32072 52 F 4 py Val( 2p) 1.52334 -0.46054 53 F 4 py Ryd( 3p) 0.00051 1.57743 54 F 4 pz Val( 2p) 1.89150 -0.46431 55 F 4 pz Ryd( 3p) 0.00075 1.19379 56 F 4 dxy Ryd( 3d) 0.00178 2.26405 57 F 4 dxz Ryd( 3d) 0.00016 1.82039 58 F 4 dyz Ryd( 3d) 0.00204 1.97283 59 F 4 dx2y2 Ryd( 3d) 0.00172 2.35507 60 F 4 dz2 Ryd( 3d) 0.00048 2.10869 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.19544 1.99967 4.75875 0.04614 6.80456 N 2 0.19544 1.99967 4.75875 0.04614 6.80456 F 3 -0.19544 1.99994 7.18498 0.01052 9.19544 F 4 -0.19544 1.99994 7.18498 0.01052 9.19544 ======================================================================= * Total * 0.00000 7.99921 23.88746 0.11332 32.00000 Natural Population -------------------------------------------------------- Core 7.99921 ( 99.9902% of 8) Valence 23.88746 ( 99.5311% of 24) Natural Minimal Basis 31.88668 ( 99.6459% of 32) Natural Rydberg Basis 0.11332 ( 0.3541% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 3.27)3S( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.49)2p( 3.27)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 31.61354 0.38646 4 4 0 8 2 1 0.15 2(2) 1.90 30.81404 1.18596 4 6 0 6 1 1 0.90 3(3) 1.90 31.61354 0.38646 4 4 0 8 2 1 0.15 4(1) 1.80 31.61354 0.38646 4 4 0 8 0 1 0.15 5(2) 1.80 31.61354 0.38646 4 4 0 8 0 1 0.15 6(1) 1.70 31.61354 0.38646 4 4 0 8 0 1 0.15 7(2) 1.70 31.61354 0.38646 4 4 0 8 0 1 0.15 8(1) 1.60 31.61354 0.38646 4 4 0 8 0 1 0.15 9(2) 1.60 31.61354 0.38646 4 4 0 8 0 1 0.15 10(1) 1.50 31.61354 0.38646 4 4 0 8 0 1 0.15 11(2) 1.50 31.61354 0.38646 4 4 0 8 0 1 0.15 12(1) 1.80 31.61354 0.38646 4 4 0 8 0 1 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99921 ( 99.990% of 8) Valence Lewis 23.61433 ( 98.393% of 24) ================== ============================ Total Lewis 31.61354 ( 98.792% of 32) ----------------------------------------------------- Valence non-Lewis 0.34182 ( 1.068% of 32) Rydberg non-Lewis 0.04464 ( 0.140% of 32) ================== ============================ Total non-Lewis 0.38646 ( 1.208% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99819) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 -0.0250 -0.0564 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0579 0.0212 0.0000 0.0000 2. (1.99275) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.62%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 0.5590 0.0445 0.6060 0.0142 0.0000 0.0000 -0.0316 0.0000 0.0000 0.0217 0.0177 ( 50.00%) 0.7071* N 2 s( 31.62%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 -0.5584 0.0664 0.0018 -0.6418 -0.0171 -0.5176 -0.0435 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0257 0.0177 3. (1.99140) BD ( 1) N 1 - F 3 ( 34.36%) 0.5862* N 1 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) 0.0001 0.3946 -0.0655 0.0067 0.8204 0.0860 -0.3948 0.0062 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0156 -0.0303 ( 65.64%) 0.8102* F 3 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 0.4583 -0.0242 0.0003 -0.8095 0.0096 0.3641 -0.0050 0.0000 0.0000 -0.0203 0.0000 0.0000 0.0254 -0.0184 4. (1.99140) BD ( 1) N 2 - F 4 ( 34.36%) 0.5862* N 2 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 -0.3394 0.0119 0.8448 0.0854 0.0000 0.0000 0.0463 0.0000 0.0000 0.0219 0.0303 ( 65.64%) 0.8102* F 4 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4583 0.0242 -0.0003 0.3095 -0.0043 -0.8319 0.0099 0.0000 0.0000 0.0167 0.0000 0.0000 0.0279 0.0184 5. (1.99966) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99966) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 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 0.0001 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 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.95305) LP ( 1) N 1 s( 53.15%)p 0.88( 46.77%)d 0.00( 0.08%) -0.0002 0.7279 0.0411 -0.0004 -0.0183 0.0050 0.6825 -0.0389 0.0000 0.0000 0.0032 0.0000 0.0000 0.0235 0.0161 10. (1.95304) LP ( 1) N 2 s( 53.15%)p 0.88( 46.77%)d 0.00( 0.08%) -0.0002 0.7279 0.0411 -0.0004 -0.6798 0.0385 0.0636 -0.0075 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0228 0.0161 11. (1.99554) LP ( 1) F 3 s( 72.17%)p 0.39( 27.82%)d 0.00( 0.01%) -0.0001 0.8495 0.0093 -0.0001 0.2791 -0.0049 -0.4476 0.0007 0.0000 0.0000 0.0077 0.0000 0.0000 0.0030 0.0021 12. (1.97835) LP ( 2) F 3 s( 6.82%)p13.65( 93.11%)d 0.01( 0.06%) -0.0001 0.2611 -0.0060 -0.0004 0.5148 0.0035 0.8161 0.0024 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0184 0.0024 13. (1.89336) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 -0.0294 0.0103 0.0000 0.0000 14. (1.99554) LP ( 1) F 4 s( 72.17%)p 0.39( 27.82%)d 0.00( 0.01%) -0.0001 0.8495 0.0093 -0.0001 0.4280 -0.0004 -0.3082 0.0049 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0019 0.0021 15. (1.97835) LP ( 2) F 4 s( 6.82%)p13.65( 93.11%)d 0.01( 0.06%) -0.0001 0.2611 -0.0060 -0.0004 -0.8485 -0.0026 -0.4595 -0.0033 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0159 0.0024 16. (1.89336) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0038 0.0000 -0.0083 0.0300 0.0000 0.0000 17. (0.00763) RY*( 1) N 1 s( 1.62%)p54.54( 88.59%)d 6.03( 9.79%) 0.0000 0.0056 0.1168 0.0508 -0.1005 0.8123 -0.0017 0.4648 0.0000 0.0000 -0.1680 0.0000 0.0000 0.2561 -0.0636 18. (0.00415) RY*( 2) N 1 s( 2.03%)p31.58( 64.06%)d16.72( 33.92%) 0.0000 0.0181 -0.0833 0.1140 0.0332 -0.4898 0.0073 0.6321 0.0000 0.0000 0.1893 0.0000 0.0000 0.5496 -0.0361 19. (0.00312) RY*( 3) N 1 s( 61.23%)p 0.24( 14.82%)d 0.39( 23.95%) 0.0000 0.0427 0.7783 0.0680 0.0204 -0.2507 -0.0616 0.2849 0.0000 0.0000 -0.3692 0.0000 0.0000 -0.3204 0.0220 20. (0.00258) RY*( 4) N 1 s( 0.00%)p 1.00( 2.86%)d33.95( 97.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 -0.1681 0.0000 0.9835 -0.0647 0.0000 0.0000 21. (0.00031) RY*( 5) N 1 s( 0.00%)p 1.00( 77.04%)d 0.30( 22.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8776 0.0000 0.1197 -0.4640 0.0000 0.0000 22. (0.00006) RY*( 6) N 1 s( 33.27%)p 0.82( 27.34%)d 1.18( 39.39%) 23. (0.00001) RY*( 7) N 1 s( 86.65%)p 0.01( 1.22%)d 0.14( 12.12%) 24. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 25. (0.00001) RY*( 9) N 1 s( 13.62%)p 0.28( 3.79%)d 6.06( 82.59%) 26. (0.00001) RY*(10) N 1 s( 0.79%)p 1.99( 1.58%)d99.99( 97.63%) 27. (0.00763) RY*( 1) N 2 s( 1.62%)p54.54( 88.59%)d 6.03( 9.79%) 0.0000 0.0056 0.1168 0.0508 0.0083 -0.5177 0.1002 -0.7796 0.0000 0.0000 -0.1326 0.0000 0.0000 -0.2761 -0.0636 28. (0.00415) RY*( 2) N 2 s( 2.03%)p31.59( 64.06%)d16.72( 33.92%) 0.0000 0.0181 -0.0833 0.1140 -0.0095 -0.5981 -0.0327 0.5307 0.0000 0.0000 0.2604 0.0000 0.0000 -0.5197 -0.0361 29. (0.00312) RY*( 3) N 2 s( 61.23%)p 0.24( 14.82%)d 0.39( 23.95%) 0.0000 0.0427 0.7783 0.0680 0.0601 -0.2677 -0.0245 0.2690 0.0000 0.0000 -0.4084 0.0000 0.0000 0.2687 0.0220 30. (0.00258) RY*( 4) N 2 s( 0.00%)p 1.00( 2.86%)d33.96( 97.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.1681 0.0000 0.0007 0.9856 0.0000 0.0000 31. (0.00031) RY*( 5) N 2 s( 0.00%)p 1.00( 77.04%)d 0.30( 22.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8776 0.0000 0.4550 -0.1502 0.0000 0.0000 32. (0.00006) RY*( 6) N 2 s( 33.27%)p 0.82( 27.34%)d 1.18( 39.39%) 33. (0.00001) RY*( 7) N 2 s( 90.41%)p 0.01( 0.70%)d 0.10( 8.89%) 34. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 35. (0.00001) RY*( 9) N 2 s( 9.86%)p 0.43( 4.21%)d 8.72( 85.93%) 36. (0.00001) RY*(10) N 2 s( 0.80%)p 2.08( 1.67%)d99.99( 97.52%) 37. (0.00275) RY*( 1) F 3 s( 46.58%)p 0.71( 32.97%)d 0.44( 20.46%) 0.0000 0.0047 0.6818 -0.0287 -0.0215 -0.3657 0.0059 -0.4421 0.0000 0.0000 -0.2903 0.0000 0.0000 -0.3418 0.0593 38. (0.00105) RY*( 2) F 3 s( 0.00%)p 1.00( 68.58%)d 0.46( 31.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.8280 0.0000 0.5416 -0.1442 0.0000 0.0000 39. (0.00037) RY*( 3) F 3 s( 43.55%)p 0.71( 31.10%)d 0.58( 25.35%) 0.0000 0.0055 0.4830 0.4497 -0.0147 -0.2423 0.0239 0.5015 0.0000 0.0000 0.4882 0.0000 0.0000 0.1234 0.0008 40. (0.00017) RY*( 4) F 3 s( 2.49%)p16.75( 41.79%)d22.33( 55.71%) 0.0000 -0.0018 0.1509 0.0467 -0.0041 0.2022 -0.0156 0.6138 0.0000 0.0000 -0.7034 0.0000 0.0000 -0.0745 0.2385 41. (0.00004) RY*( 5) F 3 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) 42. (0.00003) RY*( 6) F 3 s( 42.87%)p 0.90( 38.40%)d 0.44( 18.74%) 43. (0.00003) RY*( 7) F 3 s( 2.94%)p 1.81( 5.33%)d31.20( 91.73%) 44. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 19.22%)d 4.20( 80.78%) 45. (0.00000) RY*( 9) F 3 s( 55.56%)p 0.78( 43.58%)d 0.02( 0.86%) 46. (0.00000) RY*(10) F 3 s( 5.95%)p 1.19( 7.10%)d14.60( 86.94%) 47. (0.00275) RY*( 1) F 4 s( 46.58%)p 0.71( 32.96%)d 0.44( 20.46%) 0.0000 0.0047 0.6819 -0.0287 -0.0045 0.4654 0.0218 0.3356 0.0000 0.0000 -0.3330 0.0000 0.0000 0.3003 0.0593 48. (0.00105) RY*( 2) F 4 s( 0.00%)p 1.00( 68.58%)d 0.46( 31.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.8280 0.0000 0.1080 -0.5500 0.0000 0.0000 49. (0.00037) RY*( 3) F 4 s( 43.55%)p 0.71( 31.09%)d 0.58( 25.35%) 0.0000 0.0055 0.4830 0.4497 -0.0229 -0.4843 0.0162 0.2750 0.0000 0.0000 0.5002 0.0000 0.0000 -0.0576 0.0008 50. (0.00017) RY*( 4) F 4 s( 2.50%)p16.75( 41.79%)d22.33( 55.71%) 0.0000 -0.0018 0.1509 0.0467 0.0158 -0.6259 0.0030 -0.1610 0.0000 0.0000 -0.7070 0.0000 0.0000 -0.0193 0.2385 51. (0.00004) RY*( 5) F 4 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) 52. (0.00003) RY*( 6) F 4 s( 43.69%)p 0.86( 37.78%)d 0.42( 18.53%) 53. (0.00003) RY*( 7) F 4 s( 2.12%)p 2.81( 5.95%)d43.38( 91.93%) 54. (0.00000) RY*( 8) F 4 s( 55.74%)p 0.78( 43.40%)d 0.02( 0.85%) 55. (0.00000) RY*( 9) F 4 s( 0.00%)p 1.00( 19.22%)d 4.20( 80.78%) 56. (0.00000) RY*(10) F 4 s( 5.78%)p 1.26( 7.27%)d15.05( 86.95%) 57. (0.20715) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 -0.0250 -0.0564 0.0000 0.0000 ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0132 0.0000 0.0579 0.0212 0.0000 0.0000 58. (0.03789) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.62%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 0.5584 -0.0664 -0.0018 -0.5590 -0.0445 -0.6060 -0.0142 0.0000 0.0000 0.0316 0.0000 0.0000 -0.0217 -0.0177 ( 50.00%) -0.7071* N 2 s( 31.62%)p 2.16( 68.20%)d 0.01( 0.18%) 0.0000 0.5584 -0.0664 -0.0018 0.6418 0.0171 0.5176 0.0435 0.0000 0.0000 0.0285 0.0000 0.0000 0.0257 -0.0177 59. (0.04839) BD*( 1) N 1 - F 3 ( 65.64%) 0.8102* N 1 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) 0.0001 0.3946 -0.0655 0.0067 0.8204 0.0860 -0.3948 0.0062 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0156 -0.0303 ( 34.36%) -0.5862* F 3 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 0.4583 -0.0242 0.0003 -0.8095 0.0096 0.3641 -0.0050 0.0000 0.0000 -0.0203 0.0000 0.0000 0.0254 -0.0184 60. (0.04839) BD*( 1) N 2 - F 4 ( 65.64%) 0.8102* N 2 s( 16.00%)p 5.23( 83.64%)d 0.02( 0.35%) -0.0001 -0.3946 0.0655 -0.0067 -0.3394 0.0119 0.8448 0.0854 0.0000 0.0000 0.0463 0.0000 0.0000 0.0219 0.0303 ( 34.36%) -0.5862* F 4 s( 21.06%)p 3.74( 78.80%)d 0.01( 0.14%) 0.0000 -0.4583 0.0242 -0.0003 0.3095 -0.0043 -0.8319 0.0099 0.0000 0.0000 0.0167 0.0000 0.0000 0.0279 0.0184 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 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 223.1 90.0 225.8 2.7 90.0 40.4 2.7 9. LP ( 1) N 1 -- -- 90.0 91.2 -- -- -- -- 10. LP ( 1) N 2 -- -- 90.0 175.0 -- -- -- -- 11. LP ( 1) F 3 -- -- 90.0 301.5 -- -- -- -- 12. LP ( 2) F 3 -- -- 90.0 57.7 -- -- -- -- 13. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 1) F 4 -- -- 90.0 324.7 -- -- -- -- 15. LP ( 2) F 4 -- -- 90.0 208.5 -- -- -- -- 16. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 223.1 0.0 0.0 90.0 0.0 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 1.01 1.85 0.039 1. BD ( 1) N 1 - N 2 / 48. RY*( 2) F 4 1.01 1.85 0.039 2. BD ( 2) N 1 - N 2 / 37. RY*( 1) F 3 1.02 2.70 0.047 2. BD ( 2) N 1 - N 2 / 47. RY*( 1) F 4 1.02 2.70 0.047 2. BD ( 2) N 1 - N 2 / 59. BD*( 1) N 1 - F 3 0.59 1.27 0.025 2. BD ( 2) N 1 - N 2 / 60. BD*( 1) N 2 - F 4 0.59 1.27 0.025 3. BD ( 1) N 1 - F 3 / 28. RY*( 2) N 2 0.92 2.31 0.041 3. BD ( 1) N 1 - F 3 / 58. BD*( 2) N 1 - N 2 0.61 1.56 0.028 3. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 2 - F 4 1.49 1.27 0.039 4. BD ( 1) N 2 - F 4 / 18. RY*( 2) N 1 0.92 2.31 0.041 4. BD ( 1) N 2 - F 4 / 58. BD*( 2) N 1 - N 2 0.61 1.56 0.028 4. BD ( 1) N 2 - F 4 / 59. BD*( 1) N 1 - F 3 1.49 1.27 0.039 5. CR ( 1) N 1 / 27. RY*( 1) N 2 2.36 15.22 0.170 5. CR ( 1) N 1 / 59. BD*( 1) N 1 - F 3 1.36 14.58 0.127 6. CR ( 1) N 2 / 17. RY*( 1) N 1 2.36 15.22 0.170 6. CR ( 1) N 2 / 60. BD*( 1) N 2 - F 4 1.36 14.58 0.127 7. CR ( 1) F 3 / 17. RY*( 1) N 1 0.79 25.42 0.126 7. CR ( 1) F 3 / 18. RY*( 2) N 1 0.65 25.82 0.116 8. CR ( 1) F 4 / 27. RY*( 1) N 2 0.79 25.42 0.126 8. CR ( 1) F 4 / 28. RY*( 2) N 2 0.65 25.82 0.116 9. LP ( 1) N 1 / 27. RY*( 1) N 2 3.64 1.39 0.064 9. LP ( 1) N 1 / 28. RY*( 2) N 2 1.06 1.78 0.039 9. LP ( 1) N 1 / 37. RY*( 1) F 3 0.70 2.17 0.035 9. LP ( 1) N 1 / 59. BD*( 1) N 1 - F 3 0.70 0.74 0.020 9. LP ( 1) N 1 / 60. BD*( 1) N 2 - F 4 11.64 0.74 0.083 10. LP ( 1) N 2 / 17. RY*( 1) N 1 3.64 1.39 0.064 10. LP ( 1) N 2 / 18. RY*( 2) N 1 1.06 1.78 0.039 10. LP ( 1) N 2 / 47. RY*( 1) F 4 0.70 2.17 0.035 10. LP ( 1) N 2 / 59. BD*( 1) N 1 - F 3 11.64 0.74 0.083 10. LP ( 1) N 2 / 60. BD*( 1) N 2 - F 4 0.70 0.74 0.020 11. LP ( 1) F 3 / 17. RY*( 1) N 1 1.21 1.94 0.043 11. LP ( 1) F 3 / 18. RY*( 2) N 1 0.91 2.34 0.041 11. LP ( 1) F 3 / 19. RY*( 3) N 1 1.86 2.42 0.060 12. LP ( 2) F 3 / 18. RY*( 2) N 1 2.36 1.78 0.058 12. LP ( 2) F 3 / 19. RY*( 3) N 1 0.58 1.86 0.029 12. LP ( 2) F 3 / 58. BD*( 2) N 1 - N 2 8.53 1.03 0.084 13. LP ( 3) F 3 / 20. RY*( 4) N 1 2.27 2.41 0.068 13. LP ( 3) F 3 / 21. RY*( 5) N 1 0.69 1.38 0.028 13. LP ( 3) F 3 / 57. BD*( 1) N 1 - N 2 28.67 0.38 0.096 14. LP ( 1) F 4 / 27. RY*( 1) N 2 1.21 1.94 0.043 14. LP ( 1) F 4 / 28. RY*( 2) N 2 0.91 2.34 0.041 14. LP ( 1) F 4 / 29. RY*( 3) N 2 1.86 2.42 0.060 15. LP ( 2) F 4 / 28. RY*( 2) N 2 2.36 1.78 0.058 15. LP ( 2) F 4 / 29. RY*( 3) N 2 0.58 1.86 0.029 15. LP ( 2) F 4 / 58. BD*( 2) N 1 - N 2 8.53 1.03 0.084 16. LP ( 3) F 4 / 30. RY*( 4) N 2 2.27 2.41 0.068 16. LP ( 3) F 4 / 31. RY*( 5) N 2 0.69 1.38 0.028 16. LP ( 3) F 4 / 57. BD*( 1) N 1 - N 2 28.67 0.38 0.096 57. BD*( 1) N 1 - N 2 / 20. RY*( 4) N 1 0.62 2.03 0.098 57. BD*( 1) N 1 - N 2 / 21. RY*( 5) N 1 1.15 1.00 0.094 57. BD*( 1) N 1 - N 2 / 30. RY*( 4) N 2 0.62 2.03 0.098 57. BD*( 1) N 1 - N 2 / 31. RY*( 5) N 2 1.15 1.00 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2N2) 1. BD ( 1) N 1 - N 2 1.99819 -0.45395 38(v),48(v) 2. BD ( 2) N 1 - N 2 1.99275 -1.05810 37(v),47(v),59(g),60(g) 3. BD ( 1) N 1 - F 3 1.99140 -1.05728 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.99140 -1.05728 59(v),18(v),58(g) 5. CR ( 1) N 1 1.99966 -14.36646 27(v),59(g) 6. CR ( 1) N 2 1.99966 -14.36646 17(v),60(g) 7. CR ( 1) F 3 1.99994 -24.56059 17(v),18(v) 8. CR ( 1) F 4 1.99994 -24.56059 27(v),28(v) 9. LP ( 1) N 1 1.95305 -0.52936 60(v),27(v),28(v),37(v) 59(g) 10. LP ( 1) N 2 1.95304 -0.52936 59(v),17(v),18(v),47(v) 60(g) 11. LP ( 1) F 3 1.99554 -1.08565 19(v),17(v),18(v) 12. LP ( 2) F 3 1.97835 -0.52271 58(v),18(v),19(v) 13. LP ( 3) F 3 1.89336 -0.46515 57(v),20(v),21(v) 14. LP ( 1) F 4 1.99554 -1.08566 29(v),27(v),28(v) 15. LP ( 2) F 4 1.97835 -0.52271 58(v),28(v),29(v) 16. LP ( 3) F 4 1.89336 -0.46515 57(v),30(v),31(v) 17. RY*( 1) N 1 0.00763 0.85805 18. RY*( 2) N 1 0.00415 1.25448 19. RY*( 3) N 1 0.00312 1.33470 20. RY*( 4) N 1 0.00258 1.94250 21. RY*( 5) N 1 0.00031 0.91373 22. RY*( 6) N 1 0.00006 1.81111 23. RY*( 7) N 1 0.00001 3.13289 24. RY*( 8) N 1 0.00000 1.66721 25. RY*( 9) N 1 0.00001 2.16661 26. RY*( 10) N 1 0.00001 2.30683 27. RY*( 1) N 2 0.00763 0.85805 28. RY*( 2) N 2 0.00415 1.25448 29. RY*( 3) N 2 0.00312 1.33472 30. RY*( 4) N 2 0.00258 1.94250 31. RY*( 5) N 2 0.00031 0.91371 32. RY*( 6) N 2 0.00006 1.81112 33. RY*( 7) N 2 0.00001 3.09004 34. RY*( 8) N 2 0.00000 1.66723 35. RY*( 9) N 2 0.00001 2.20594 36. RY*( 10) N 2 0.00001 2.31033 37. RY*( 1) F 3 0.00275 1.64311 38. RY*( 2) F 3 0.00105 1.39879 39. RY*( 3) F 3 0.00037 1.80298 40. RY*( 4) F 3 0.00017 1.86895 41. RY*( 5) F 3 0.00004 1.75298 42. RY*( 6) F 3 0.00003 1.60407 43. RY*( 7) F 3 0.00003 2.21790 44. RY*( 8) F 3 0.00000 1.83610 45. RY*( 9) F 3 0.00000 3.15835 46. RY*( 10) F 3 0.00000 2.37913 47. RY*( 1) F 4 0.00275 1.64310 48. RY*( 2) F 4 0.00105 1.39880 49. RY*( 3) F 4 0.00037 1.80300 50. RY*( 4) F 4 0.00017 1.86890 51. RY*( 5) F 4 0.00004 1.75297 52. RY*( 6) F 4 0.00003 1.62147 53. RY*( 7) F 4 0.00003 2.20046 54. RY*( 8) F 4 0.00000 3.15807 55. RY*( 9) F 4 0.00000 1.83609 56. RY*( 10) F 4 0.00000 2.37946 57. BD*( 1) N 1 - N 2 0.20715 -0.08464 21(g),31(g),20(g),30(g) 58. BD*( 2) N 1 - N 2 0.03789 0.50606 59. BD*( 1) N 1 - F 3 0.04839 0.21107 60. BD*( 1) N 2 - F 4 0.04839 0.21107 ------------------------------- Total Lewis 31.61354 ( 98.7923%) Valence non-Lewis 0.34182 ( 1.0682%) Rydberg non-Lewis 0.04464 ( 0.1395%) ------------------------------- 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 0.081821506 0.036212972 0.000000000 2 7 0.081815231 -0.036218150 0.000000000 3 9 -0.081817977 -0.041434112 0.000000000 4 9 -0.081818760 0.041439290 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.081821506 RMS 0.052308473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091500068 RMS 0.053590167 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 0.86719 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 0.03400 ITU= 0 Eigenvalues --- 0.03400 0.25000 0.25000 0.73068 0.73068 Eigenvalues --- 0.86719 RFO step: Lambda=-2.39008546D-02 EMin= 3.40031521D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10144845 RMS(Int)= 0.00219163 Iteration 2 RMS(Cart)= 0.00478898 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34483 0.00522 0.00000 0.00586 0.00586 2.35069 R2 2.41885 0.09150 0.00000 0.12125 0.12125 2.54010 R3 2.41885 0.09150 0.00000 0.12126 0.12126 2.54011 A1 1.97115 0.01517 0.00000 0.05537 0.05537 2.02653 A2 1.97113 0.01518 0.00000 0.05541 0.05541 2.02655 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091500 0.000015 NO RMS Force 0.053590 0.000010 NO Maximum Displacement 0.178190 0.000060 NO RMS Displacement 0.105159 0.000040 NO Predicted change in Energy=-1.237559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.134391 -0.621970 0.000000 2 7 0 0.134377 0.621961 0.000000 3 9 0 -1.072582 -1.213573 0.000000 4 9 0 -1.072599 1.213564 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.243931 0.000000 3 F 1.344165 2.196801 0.000000 4 F 2.196818 1.344168 2.427137 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.917230 0.080474 0.000000 2 7 0 0.000000 0.920744 0.000000 3 9 0 0.538138 -1.209126 0.000000 4 9 0 -1.251539 0.430401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170934 7.5662713 5.5978450 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4606674604 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.52D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733791 0.000000 0.000000 0.679375 Ang= 85.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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=2565430. 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) = -309.008810750 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0071 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 0.028398051 0.032911627 0.000000000 2 7 0.028403824 -0.032906054 0.000000000 3 9 -0.028406400 -0.005812835 0.000000000 4 9 -0.028395475 0.005807262 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032911627 RMS 0.021330631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028063944 RMS 0.022336303 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= -1.35D-02 DEPred=-1.24D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6586D-01 Trust test= 1.09D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92018 R2 0.08667 0.59858 R3 0.08669 -0.13208 0.59863 A1 0.05330 0.05740 0.05742 0.30038 A2 0.05334 0.05743 0.05745 0.05041 0.30044 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03400 0.25000 0.28008 0.48921 0.73068 Eigenvalues --- 0.96824 RFO step: Lambda=-7.69455196D-03 EMin= 3.40031521D-02 Quartic linear search produced a step of 0.33379. Iteration 1 RMS(Cart)= 0.09957313 RMS(Int)= 0.00300108 Iteration 2 RMS(Cart)= 0.00700490 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35069 -0.02710 0.00196 -0.04105 -0.03909 2.31160 R2 2.54010 0.02806 0.04047 0.05634 0.09681 2.63692 R3 2.54011 0.02805 0.04048 0.05632 0.09680 2.63691 A1 2.02653 -0.01849 0.01848 -0.08684 -0.06836 1.95816 A2 2.02655 -0.01850 0.01850 -0.08689 -0.06840 1.95815 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028064 0.000015 NO RMS Force 0.022336 0.000010 NO Maximum Displacement 0.141444 0.000060 NO RMS Displacement 0.105350 0.000040 NO Predicted change in Energy=-4.197973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.176903 -0.611621 0.000000 2 7 0 0.176900 0.611625 0.000000 3 9 0 -1.115104 -1.138737 0.000000 4 9 0 -1.115112 1.138715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.223246 0.000000 3 F 1.395397 2.175555 0.000000 4 F 2.175541 1.395392 2.277452 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.949868 0.000000 2 7 0 -0.935920 0.162223 0.000000 3 9 0 1.235221 0.300744 0.000000 4 9 0 -0.507283 -1.165704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7779861 8.4586560 5.8317220 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4494010101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.52D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.751401 0.000000 0.000000 -0.659845 Ang= -82.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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=2565430. 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) = -309.011627128 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 -0.005050702 0.003814221 0.000000000 2 7 -0.005053360 -0.003817378 0.000000000 3 9 0.005054961 -0.007024087 0.000000000 4 9 0.005049101 0.007027244 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027244 RMS 0.004377335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022188873 RMS 0.012928684 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= -2.82D-03 DEPred=-4.20D-03 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1634D-01 Trust test= 6.71D-01 RLast= 1.72D-01 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92967 R2 0.09539 0.52792 R3 0.09542 -0.20275 0.52795 A1 0.09095 -0.01708 -0.01704 0.37229 A2 0.09100 -0.01707 -0.01703 0.12235 0.37241 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03400 0.25000 0.27796 0.48425 0.73068 Eigenvalues --- 0.98734 RFO step: Lambda=-1.02638304D-03 EMin= 3.40031521D-02 Quartic linear search produced a step of -0.27472. Iteration 1 RMS(Cart)= 0.06500505 RMS(Int)= 0.00156400 Iteration 2 RMS(Cart)= 0.00115598 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.74D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31160 0.00321 0.01074 -0.01654 -0.00580 2.30580 R2 2.63692 -0.00203 -0.02660 0.02774 0.00114 2.63806 R3 2.63691 -0.00202 -0.02659 0.02773 0.00114 2.63805 A1 1.95816 0.02218 0.01878 0.02670 0.04548 2.00364 A2 1.95815 0.02219 0.01879 0.02670 0.04549 2.00364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022189 0.000015 NO RMS Force 0.012929 0.000010 NO Maximum Displacement 0.107561 0.000060 NO RMS Displacement 0.064991 0.000040 NO Predicted change in Energy=-1.008271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.164526 -0.610087 0.000000 2 7 0 0.164521 0.610088 0.000000 3 9 0 -1.102725 -1.195654 0.000000 4 9 0 -1.102736 1.195633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.220175 0.000000 3 F 1.395999 2.206041 0.000000 4 F 2.206032 1.395995 2.391287 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.938259 0.000000 2 7 0 -0.927013 0.144864 0.000000 3 9 0 1.268880 0.356229 0.000000 4 9 0 -0.547870 -1.198659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5187863 7.8059324 5.5759889 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1625833995 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.62D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004152 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') 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=2565430. 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) = -309.012343000 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.001842108 0.000900666 0.000000000 2 7 -0.001843697 -0.000903290 0.000000000 3 9 0.001849147 0.002857985 0.000000000 4 9 0.001836658 -0.002855362 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857985 RMS 0.001621048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804885 RMS 0.003576070 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= -7.16D-04 DEPred=-1.01D-03 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.6837D-01 1.9381D-01 Trust test= 7.10D-01 RLast= 6.46D-02 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92531 R2 0.11288 0.55195 R3 0.11291 -0.17876 0.55190 A1 0.13277 0.01188 0.01183 0.42985 A2 0.13282 0.01186 0.01181 0.17985 0.42984 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03400 0.25000 0.32740 0.53231 0.73068 Eigenvalues --- 1.04847 RFO step: Lambda=-4.01537662D-05 EMin= 3.40031521D-02 Quartic linear search produced a step of -0.20233. Iteration 1 RMS(Cart)= 0.01399456 RMS(Int)= 0.00006179 Iteration 2 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30580 -0.00376 0.00117 -0.00081 0.00037 2.30616 R2 2.63806 -0.00288 -0.00023 -0.00706 -0.00729 2.63076 R3 2.63805 -0.00287 -0.00023 -0.00705 -0.00729 2.63076 A1 2.00364 -0.00480 -0.00920 0.00031 -0.00889 1.99476 A2 2.00364 -0.00480 -0.00920 0.00034 -0.00887 1.99477 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004805 0.000015 NO RMS Force 0.003576 0.000010 NO Maximum Displacement 0.024125 0.000060 NO RMS Displacement 0.013981 0.000040 NO Predicted change in Energy=-5.619993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.165345 -0.610188 0.000000 2 7 0 0.165334 0.610181 0.000000 3 9 0 -1.103538 -1.182888 0.000000 4 9 0 -1.103554 1.182875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.220369 0.000000 3 F 1.392139 2.196618 0.000000 4 F 2.196629 1.392140 2.365763 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.927603 0.146016 0.000000 2 7 0 0.000000 0.939018 0.000000 3 9 0 0.538372 -1.190603 0.000000 4 9 0 -1.259841 0.346688 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4686200 7.9471035 5.6434454 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6144702775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.57D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.759917 0.000000 0.000000 0.650020 Ang= 81.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') 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=2565430. 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) = -309.012411355 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000549959 0.000897411 0.000000000 2 7 -0.000546253 -0.000894572 0.000000000 3 9 0.000542915 0.000273731 0.000000000 4 9 0.000553297 -0.000276570 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897411 RMS 0.000496552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171142 RMS 0.000596024 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= -6.84D-05 DEPred=-5.62D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.6837D-01 4.8746D-02 Trust test= 1.22D+00 RLast= 1.62D-02 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85436 R2 0.07855 0.53748 R3 0.07844 -0.19338 0.53713 A1 0.09896 -0.01214 -0.01247 0.40425 A2 0.09885 -0.01232 -0.01265 0.15394 0.40363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03400 0.25000 0.30813 0.52265 0.73068 Eigenvalues --- 0.92538 RFO step: Lambda=-2.34659260D-06 EMin= 3.40031521D-02 Quartic linear search produced a step of 0.08056. Iteration 1 RMS(Cart)= 0.00091071 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.59D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30616 -0.00117 0.00003 -0.00113 -0.00110 2.30506 R2 2.63076 -0.00061 -0.00059 -0.00091 -0.00150 2.62927 R3 2.63076 -0.00062 -0.00059 -0.00092 -0.00151 2.62926 A1 1.99476 -0.00006 -0.00072 0.00076 0.00005 1.99480 A2 1.99477 -0.00007 -0.00071 0.00073 0.00001 1.99478 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001171 0.000015 NO RMS Force 0.000596 0.000010 NO Maximum Displacement 0.001108 0.000060 NO RMS Displacement 0.000911 0.000040 NO Predicted change in Energy=-1.576745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.164970 -0.609891 0.000000 2 7 0 0.164968 0.609895 0.000000 3 9 0 -1.103171 -1.182313 0.000000 4 9 0 -1.103180 1.182289 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219785 0.000000 3 F 1.391348 2.195492 0.000000 4 F 2.195475 1.391343 2.364602 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.938511 0.000000 2 7 0 -0.927119 0.145840 0.000000 3 9 0 1.259173 0.346622 0.000000 4 9 0 -0.538080 -1.190006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4913758 7.9548775 5.6492777 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6766302347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.57D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760081 0.000000 0.000000 -0.649828 Ang= -81.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=2565430. 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) = -309.012413113 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.000085218 0.000097556 0.000000000 2 7 -0.000089763 -0.000102294 0.000000000 3 9 0.000093416 0.000015857 0.000000000 4 9 0.000081565 -0.000011120 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102294 RMS 0.000065227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113413 RMS 0.000076675 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= -1.76D-06 DEPred=-1.58D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-03 DXNew= 8.6837D-01 7.1765D-03 Trust test= 1.11D+00 RLast= 2.39D-03 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81517 R2 0.05373 0.51912 R3 0.05731 -0.21001 0.52231 A1 0.12731 -0.00006 0.00055 0.40967 A2 0.13122 0.00167 0.00236 0.16038 0.41119 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.03400 0.24999 0.29581 0.47990 0.73069 Eigenvalues --- 0.92105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.49567768D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16094 -0.16094 Iteration 1 RMS(Cart)= 0.00018966 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.11D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30506 -0.00011 -0.00018 0.00003 -0.00015 2.30491 R2 2.62927 -0.00009 -0.00024 -0.00002 -0.00026 2.62901 R3 2.62926 -0.00008 -0.00024 0.00000 -0.00024 2.62902 A1 1.99480 0.00006 0.00001 0.00011 0.00012 1.99492 A2 1.99478 0.00007 0.00000 0.00017 0.00017 1.99495 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.000205 0.000060 NO RMS Displacement 0.000190 0.000040 NO Predicted change in Energy=-3.893206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.164876 -0.609858 0.000000 2 7 0 0.164860 0.609847 0.000000 3 9 0 -1.103065 -1.182394 0.000000 4 9 0 -1.103083 1.182386 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219705 0.000000 3 F 1.391212 2.195396 0.000000 4 F 2.195418 1.391215 2.364780 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.927024 0.145737 0.000000 2 7 0 0.000000 0.938396 0.000000 3 9 0 0.538149 -1.190021 0.000000 4 9 0 -1.259167 0.346806 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4976050 7.9540487 5.6493828 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6822620103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.56D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760049 0.000000 0.000000 0.649865 Ang= 81.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=2565430. 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) = -309.012413153 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 -0.000006254 -0.000003178 0.000000000 2 7 0.000001492 0.000009284 0.000000000 3 9 -0.000003456 -0.000003585 0.000000000 4 9 0.000008218 -0.000002521 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009284 RMS 0.000004438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010714 RMS 0.000006118 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= -4.02D-08 DEPred=-3.89D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.35D-04 DXMaxT set to 5.16D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81944 R2 0.07345 0.52561 R3 0.06024 -0.21654 0.50608 A1 0.13974 0.01093 0.01427 0.39773 A2 0.12003 -0.00540 0.00237 0.15285 0.41374 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.03400 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.03400 0.24843 0.28371 0.47036 0.73267 Eigenvalues --- 0.92742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.46496714D-10. 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= 3.40031521D-02 Quartic linear search produced a step of 0.00812. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00001 0.00000 0.00001 0.00001 2.30492 R2 2.62901 0.00000 0.00000 0.00000 0.00000 2.62901 R3 2.62902 -0.00001 0.00000 -0.00001 -0.00002 2.62900 A1 1.99492 0.00001 0.00000 0.00003 0.00003 1.99496 A2 1.99495 0.00000 0.00000 -0.00002 -0.00002 1.99493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.877280D-10 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) 114.3007 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3023 -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 0.164876 -0.609858 0.000000 2 7 0 0.164860 0.609847 0.000000 3 9 0 -1.103065 -1.182394 0.000000 4 9 0 -1.103083 1.182386 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219705 0.000000 3 F 1.391212 2.195396 0.000000 4 F 2.195418 1.391215 2.364780 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.927024 0.145737 0.000000 2 7 0 0.000000 0.938396 0.000000 3 9 0 0.538149 -1.190021 0.000000 4 9 0 -1.259167 0.346806 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4976050 7.9540487 5.6493828 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. 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 0.34099 0.57122 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70474 Alpha virt. eigenvalues -- 0.72655 1.00663 1.07141 1.07548 1.10669 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36449 1.38743 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76628 1.78604 Alpha virt. eigenvalues -- 1.80613 1.81971 1.82451 1.84320 1.95904 Alpha virt. eigenvalues -- 2.15983 2.17918 2.24049 2.36657 2.39273 Alpha virt. eigenvalues -- 2.55554 2.59516 2.81492 2.84344 3.09881 Alpha virt. eigenvalues -- 3.37053 3.78040 3.83382 4.33336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S -0.00001 0.00000 0.70294 -0.70121 -0.08135 2 2S 0.00005 0.00009 0.02453 -0.02398 0.17624 3 2PX -0.00015 0.00009 -0.00139 0.00153 -0.08525 4 2PY -0.00043 0.00003 -0.00023 0.00018 -0.02911 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00016 -0.00031 0.00194 -0.00361 0.08666 7 3PX -0.00022 0.00026 0.00051 0.00021 -0.01432 8 3PY 0.00014 -0.00015 -0.00006 -0.00098 -0.00289 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00014 -0.00569 0.00508 0.00439 11 4YY 0.00059 -0.00020 -0.00549 0.00534 0.00753 12 4ZZ -0.00005 0.00004 -0.00557 0.00577 -0.00873 13 4XY 0.00016 0.00003 0.00011 0.00056 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00001 0.70121 0.70294 -0.08134 17 2S 0.00011 0.00002 0.02447 0.02404 0.17624 18 2PX -0.00013 -0.00038 -0.00001 0.00006 -0.01551 19 2PY 0.00001 -0.00023 -0.00140 -0.00154 -0.08873 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00035 -0.00004 0.00193 0.00361 0.08666 22 3PX -0.00011 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-0.00022 0.00476 43 4XY -0.00012 0.00010 -0.00006 0.00002 0.00438 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.17879 0.97684 0.00000 0.00002 -0.13415 47 2S 0.00377 0.01952 0.00020 0.00027 0.30518 48 2PX 0.00015 0.00065 0.00011 0.00019 0.06861 49 2PY 0.00001 0.00029 0.00008 0.00006 0.02155 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00204 0.01400 -0.00036 -0.00044 0.26307 52 3PX -0.00017 -0.00041 -0.00006 -0.00012 0.03919 53 3PY 0.00010 -0.00022 -0.00013 0.00001 0.01214 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00134 -0.00801 -0.00005 0.00003 0.02399 56 4YY -0.00131 -0.00772 0.00009 0.00017 0.00731 57 4ZZ -0.00123 -0.00769 0.00010 0.00022 0.00476 58 4XY 0.00005 -0.00021 -0.00009 -0.00005 0.00770 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.24918 -1.05610 -0.69599 -0.62245 -0.54835 1 1 N 1S 0.03991 -0.12761 -0.11450 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0.29964 55 4XX -0.00053 0.00793 0.00000 0.00000 0.00000 56 4YY -0.00042 0.00296 0.00000 0.00000 0.00000 57 4ZZ -0.00042 0.00294 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 0.65922 52 3PX 0.00000 0.26611 53 3PY 0.00000 0.00000 0.38793 54 3PZ 0.00000 0.00000 0.00000 0.41033 55 4XX 0.00299 0.00000 0.00000 0.00000 0.00510 56 4YY 0.00141 0.00000 0.00000 0.00000 0.00034 57 4ZZ 0.00315 0.00000 0.00000 0.00000 0.00028 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 0.00100 57 4ZZ 0.00016 0.00046 58 4XY 0.00000 0.00000 0.00134 59 4XZ 0.00000 0.00000 0.00000 0.00104 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: 1 1 1 N 1S 1.99277 2 2S 0.90405 3 2PX 0.94818 4 2PY 0.57482 5 2PZ 0.68084 6 3S 0.85524 7 3PX 0.30920 8 3PY 0.11193 9 3PZ 0.38583 10 4XX -0.00930 11 4YY 0.01441 12 4ZZ -0.01321 13 4XY 0.02350 14 4XZ 0.01125 15 4YZ 0.01370 16 2 N 1S 1.99277 17 2S 0.90405 18 2PX 0.59374 19 2PY 0.92927 20 2PZ 0.68084 21 3S 0.85524 22 3PX 0.09936 23 3PY 0.32178 24 3PZ 0.38583 25 4XX 0.01461 26 4YY -0.01227 27 4ZZ -0.01321 28 4XY 0.02626 29 4XZ 0.01536 30 4YZ 0.00959 31 3 F 1S 1.99347 32 2S 0.96910 33 2PX 1.21275 34 2PY 0.85978 35 2PZ 1.18495 36 3S 0.96686 37 3PX 0.70615 38 3PY 0.51909 39 3PZ 0.71877 40 4XX 0.00673 41 4YY 0.04147 42 4ZZ 0.00678 43 4XY 0.00624 44 4XZ 0.00029 45 4YZ 0.00438 46 4 F 1S 1.99347 47 2S 0.96911 48 2PX 0.89891 49 2PY 1.17362 50 2PZ 1.18495 51 3S 0.96685 52 3PX 0.54407 53 3PY 0.68117 54 3PZ 0.71876 55 4XX 0.03727 56 4YY 0.00933 57 4ZZ 0.00678 58 4XY 0.00784 59 4XZ 0.00398 60 4YZ 0.00069 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552678 0.173784 0.111849 -0.035105 2 N 0.173784 6.552679 -0.035106 0.111853 3 F 0.111849 -0.035106 9.119722 0.000329 4 F -0.035105 0.111853 0.000329 9.119712 Mulliken charges: 1 1 N 0.196793 2 N 0.196790 3 F -0.196794 4 F -0.196789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196793 2 N 0.196790 3 F -0.196794 4 F -0.196789 Electronic spatial extent (au): = 199.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0352 Y= -0.0412 Z= 0.0000 Tot= 0.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0839 YY= -21.0426 ZZ= -19.1751 XY= 0.1316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6500 YY= -0.6087 ZZ= 1.2588 XY= 0.1316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5035 YYY= -7.5080 ZZZ= 0.0000 XYY= -1.9328 XXY= -2.3581 XXZ= 0.0000 XZZ= -1.5690 YZZ= -1.8349 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.2008 YYYY= -87.0946 ZZZZ= -12.7383 XXXY= 12.6632 XXXZ= 0.0000 YYYX= 13.1147 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4490 XXZZ= -17.5476 YYZZ= -16.2666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.0735 N-N= 1.176822620103D+02 E-N=-9.667977697316D+02 KE= 3.067568766255D+02 Symmetry A' KE= 2.904737380099D+02 Symmetry A" KE= 1.628313861554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.764577 37.086114 2 O -24.764576 37.085533 3 O -14.519268 21.964885 4 O -14.518650 21.969970 5 O -1.303568 3.157449 6 O -1.249177 3.735978 7 O -1.056105 2.957363 8 O -0.695989 3.020777 9 O -0.622447 2.814976 10 O -0.548348 2.145551 11 O -0.546382 2.332270 12 O -0.472017 3.111839 13 O -0.450099 3.232531 14 O -0.385728 2.766402 15 O -0.380213 2.884179 16 O -0.374539 3.112621 17 V -0.086462 2.536514 18 V -0.050952 3.666431 19 V 0.128128 3.918113 20 V 0.340987 2.669782 21 V 0.571216 2.102704 22 V 0.601711 1.919840 23 V 0.608843 2.540442 24 V 0.626628 2.924336 25 V 0.659486 2.397529 26 V 0.704738 2.284926 27 V 0.726548 2.615518 28 V 1.006628 3.043141 29 V 1.071408 3.123245 30 V 1.075475 3.798569 31 V 1.106687 4.221608 32 V 1.194031 2.782344 33 V 1.233578 4.496587 34 V 1.355762 2.694477 35 V 1.364488 2.873007 36 V 1.387433 4.205754 37 V 1.408757 2.757991 38 V 1.495482 3.832555 39 V 1.548990 2.692147 40 V 1.766276 3.555805 41 V 1.786036 2.922192 42 V 1.806132 2.816187 43 V 1.819705 3.245129 44 V 1.824508 2.875105 45 V 1.843205 3.392274 46 V 1.959040 3.218335 47 V 2.159825 3.582540 48 V 2.179185 4.410204 49 V 2.240494 3.496905 50 V 2.366568 4.026355 51 V 2.392734 3.692973 52 V 2.555535 3.872933 53 V 2.595164 4.784547 54 V 2.814920 5.417737 55 V 2.843438 5.066241 56 V 3.098806 5.984052 57 V 3.370528 8.804187 58 V 3.780403 10.970756 59 V 3.833822 8.932160 60 V 4.333356 11.877871 Total kinetic energy from orbitals= 3.067568766255D+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: LAM_OPT_N2F2 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 -14.38616 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) 1.39513 -0.28142 6 N 1 px Ryd( 3p) 0.00660 0.66382 7 N 1 py Val( 2p) 0.75432 -0.21073 8 N 1 py Ryd( 3p) 0.00793 0.74217 9 N 1 pz Val( 2p) 1.07533 -0.28260 10 N 1 pz Ryd( 3p) 0.00082 0.66919 11 N 1 dxy Ryd( 3d) 0.00245 2.37645 12 N 1 dxz Ryd( 3d) 0.00339 1.85024 13 N 1 dyz Ryd( 3d) 0.00207 1.91314 14 N 1 dx2y2 Ryd( 3d) 0.00320 2.25366 15 N 1 dz2 Ryd( 3d) 0.00129 2.27586 16 N 2 S Cor( 1S) 1.99956 -14.38616 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98673 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 0.77483 -0.21024 21 N 2 px Ryd( 3p) 0.00856 0.72636 22 N 2 py Val( 2p) 1.37463 -0.28191 23 N 2 py Ryd( 3p) 0.00597 0.67963 24 N 2 pz Val( 2p) 1.07533 -0.28260 25 N 2 pz Ryd( 3p) 0.00082 0.66919 26 N 2 dxy Ryd( 3d) 0.00257 2.43346 27 N 2 dxz Ryd( 3d) 0.00244 1.93040 28 N 2 dyz Ryd( 3d) 0.00303 1.83298 29 N 2 dx2y2 Ryd( 3d) 0.00308 2.19666 30 N 2 dz2 Ryd( 3d) 0.00129 2.27585 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 1.48447 34 F 3 S Ryd( 4S) 0.00006 3.52842 35 F 3 px Val( 2p) 1.94059 -0.44415 36 F 3 px Ryd( 3p) 0.00046 1.28819 37 F 3 py Val( 2p) 1.45152 -0.43045 38 F 3 py Ryd( 3p) 0.00045 1.48236 39 F 3 pz Val( 2p) 1.91656 -0.44520 40 F 3 pz Ryd( 3p) 0.00041 1.19648 41 F 3 dxy Ryd( 3d) 0.00134 2.11535 42 F 3 dxz Ryd( 3d) 0.00007 1.82169 43 F 3 dyz Ryd( 3d) 0.00135 1.93782 44 F 3 dx2y2 Ryd( 3d) 0.00149 2.29952 45 F 3 dz2 Ryd( 3d) 0.00050 2.02838 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 1.48449 49 F 4 S Ryd( 4S) 0.00006 3.52847 50 F 4 px Val( 2p) 1.51080 -0.43318 51 F 4 px Ryd( 3p) 0.00053 1.46022 52 F 4 py Val( 2p) 1.88131 -0.44142 53 F 4 py Ryd( 3p) 0.00039 1.31033 54 F 4 pz Val( 2p) 1.91656 -0.44520 55 F 4 pz Ryd( 3p) 0.00041 1.19648 56 F 4 dxy Ryd( 3d) 0.00140 2.23806 57 F 4 dxz Ryd( 3d) 0.00124 1.92111 58 F 4 dyz Ryd( 3d) 0.00018 1.83840 59 F 4 dx2y2 Ryd( 3d) 0.00143 2.17682 60 F 4 dz2 Ryd( 3d) 0.00050 2.02838 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 4.74597 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21529 1.99997 7.20749 0.00784 9.21529 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09402 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90598 ( 99.7062% of 32) Natural Rydberg Basis 0.09402 ( 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 31.61282 0.38718 4 4 0 8 0 1 0.14 2(2) 1.90 31.61282 0.38718 4 4 0 8 0 1 0.14 3(1) 1.80 31.61282 0.38718 4 4 0 8 0 1 0.14 4(2) 1.80 31.61282 0.38718 4 4 0 8 0 1 0.14 5(1) 1.70 31.61282 0.38718 4 4 0 8 0 1 0.14 6(2) 1.70 31.61282 0.38718 4 4 0 8 0 1 0.14 7(1) 1.60 31.61282 0.38718 4 4 0 8 0 1 0.14 8(2) 1.60 31.61282 0.38718 4 4 0 8 0 1 0.14 9(1) 1.50 31.61282 0.38718 4 4 0 8 0 1 0.14 10(2) 1.50 31.61282 0.38718 4 4 0 8 0 1 0.14 11(1) 1.90 31.61282 0.38718 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 31.61282 ( 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 0.38718 ( 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 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 -0.0574 0.0241 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 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0327 -0.0530 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 0.6774 0.0243 -0.4599 -0.0400 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0250 0.0182 ( 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 -0.5596 -0.0433 0.5978 0.0178 0.0000 0.0000 0.0328 0.0000 0.0000 0.0157 0.0182 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 0.3474 -0.0401 0.0101 -0.3091 0.0242 -0.8804 -0.0594 0.0000 0.0000 0.0400 0.0000 0.0000 -0.0190 -0.0277 ( 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 0.2593 -0.0020 0.8886 -0.0044 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0308 -0.0193 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 -0.8217 -0.0624 -0.4421 0.0147 0.0000 0.0000 0.0439 0.0000 0.0000 0.0059 -0.0277 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 0.3758 -0.0202 0.0019 0.8375 -0.0041 0.3941 -0.0027 0.0000 0.0000 0.0226 0.0000 0.0000 0.0251 -0.0193 5. (1.99956) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 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 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 -0.0001 0.0000 0.0000 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 0.6599 -0.0338 0.0608 -0.0109 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0221 0.0135 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 -0.0425 -0.0055 0.6614 -0.0351 0.0000 0.0000 0.0023 0.0000 0.0000 0.0225 0.0135 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 -0.4347 0.0008 -0.2401 0.0044 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0032 0.0004 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 0.8621 0.0006 -0.3888 -0.0023 0.0000 0.0000 0.0171 0.0000 0.0000 0.0099 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0053 0.0246 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 -0.1697 0.0042 -0.4667 0.0014 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0051 0.0004 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 -0.5179 -0.0024 0.7913 0.0002 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0146 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0235 0.0090 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 -0.0235 0.6649 0.0830 -0.6390 0.0000 0.0000 0.1065 0.0000 0.0000 -0.2949 -0.0663 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 -0.0235 -0.4433 0.0246 -0.6161 0.0000 0.0000 0.2848 0.0000 0.0000 0.5323 0.0569 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 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 -0.0768 0.8700 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.48%) 0.0000 0.0352 0.6948 0.0153 -0.0459 0.2864 -0.0108 0.4435 0.0000 0.0000 0.4075 0.0000 0.0000 0.2622 0.0054 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 0.0000 0.0000 0.0000 0.0000 -0.0111 0.7485 0.0000 -0.4765 -0.4610 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( 97.71%)p 0.01( 0.53%)d 0.02( 1.76%) 24. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 25. (0.00001) RY*( 9) N 1 s( 10.30%)p 0.31( 3.17%)d 8.40( 86.54%) 26. (0.00001) RY*(10) N 1 s( 0.10%)p 9.10( 0.93%)d99.99( 98.96%) 27. (0.00785) RY*( 1) N 2 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0856 -0.7345 -0.0103 0.5576 0.0000 0.0000 0.1918 0.0000 0.0000 0.2480 -0.0663 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 0.0280 -0.5397 -0.0193 -0.5336 0.0000 0.0000 0.1078 0.0000 0.0000 -0.5940 0.0569 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 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.8713 0.0592 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.48%) 0.0000 0.0352 0.6948 0.0153 -0.0036 0.3937 -0.0470 0.3518 0.0000 0.0000 0.3074 0.0000 0.0000 -0.3746 0.0054 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.7485 0.0000 -0.3814 -0.5424 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( 56.84%)p 0.01( 0.66%)d 0.75( 42.50%) 34. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 20.63%)d 3.85( 79.37%) 35. (0.00000) RY*( 9) N 2 s( 31.69%)p 0.10( 3.32%)d 2.05( 64.99%) 36. (0.00001) RY*(10) N 2 s( 19.59%)p 0.03( 0.65%)d 4.07( 79.76%) 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 0.0051 -0.3470 0.0197 0.4177 0.0000 0.0000 0.2780 0.0000 0.0000 0.2227 0.0386 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 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 -0.0752 -0.5527 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.89%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0182 0.5837 0.0123 0.2402 0.0000 0.0000 -0.5800 0.0000 0.0000 -0.0231 0.0654 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.51( 40.74%)d91.37( 58.61%) 0.0000 -0.0037 0.0600 0.0529 -0.0137 0.6380 -0.0038 -0.0128 0.0000 0.0000 0.7319 0.0000 0.0000 -0.1327 0.1813 41. (0.00003) RY*( 5) F 3 s( 25.51%)p 1.85( 47.19%)d 1.07( 27.30%) 42. (0.00003) RY*( 6) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 43. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 44. (0.00000) RY*( 8) F 3 s( 73.96%)p 0.32( 23.67%)d 0.03( 2.37%) 45. (0.00001) RY*( 9) F 3 s( 9.05%)p 0.27( 2.43%)d 9.78( 88.51%) 46. (0.00000) RY*(10) F 3 s( 7.18%)p 2.34( 16.77%)d10.60( 76.05%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.54%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0187 0.4666 0.0081 -0.2780 0.0000 0.0000 0.1962 0.0000 0.0000 -0.2972 0.0386 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 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 -0.5343 -0.1601 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.89%)d 1.31( 34.12%) 0.0000 0.0038 0.3454 0.3750 0.0093 0.1466 0.0198 0.6139 0.0000 0.0000 -0.5449 0.0000 0.0000 0.2000 0.0654 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.52( 40.74%)d91.40( 58.62%) 0.0000 -0.0037 0.0600 0.0529 -0.0016 -0.1118 -0.0142 0.6283 0.0000 0.0000 0.7374 0.0000 0.0000 -0.0982 0.1812 51. (0.00003) RY*( 5) F 4 s( 25.51%)p 1.85( 47.19%)d 1.07( 27.30%) 52. (0.00003) RY*( 6) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 53. (0.00000) RY*( 7) F 4 s( 75.43%)p 0.29( 21.79%)d 0.04( 2.78%) 54. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 55. (0.00001) RY*( 9) F 4 s( 8.81%)p 0.38( 3.34%)d 9.97( 87.85%) 56. (0.00000) RY*(10) F 4 s( 5.95%)p 2.98( 17.75%)d12.82( 76.30%) 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 0.0000 0.0000 0.0000 0.0000 -0.9980 0.0069 0.0000 0.0574 -0.0241 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 0.0000 0.0000 0.0000 0.0000 -0.9980 0.0069 0.0000 -0.0327 0.0530 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 0.6774 0.0243 -0.4599 -0.0400 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0250 0.0182 ( 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 -0.5596 -0.0433 0.5978 0.0178 0.0000 0.0000 0.0328 0.0000 0.0000 0.0157 0.0182 59. (0.08154) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 0.3474 -0.0401 0.0101 -0.3091 0.0242 -0.8804 -0.0594 0.0000 0.0000 0.0400 0.0000 0.0000 -0.0190 -0.0277 ( 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 0.2593 -0.0020 0.8886 -0.0044 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0308 -0.0193 60. (0.08154) 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 -0.8217 -0.0624 -0.4421 0.0147 0.0000 0.0000 0.0439 0.0000 0.0000 0.0059 -0.0277 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 0.3758 -0.0202 0.0019 0.8375 -0.0041 0.3941 -0.0027 0.0000 0.0000 0.0226 0.0000 0.0000 0.0251 -0.0193 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 90.0 139.5 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 139.5 90.0 144.5 5.1 90.0 314.4 5.1 9. LP ( 1) N 1 -- -- 90.0 4.6 -- -- -- -- 10. LP ( 1) N 2 -- -- 90.0 94.4 -- -- -- -- 12. LP ( 2) F 3 -- -- 90.0 335.6 -- -- -- -- 13. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 90.0 123.3 -- -- -- -- 16. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 139.5 0.0 0.0 90.0 0.0 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 -1.10407 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88206 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88206 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 -0.56224 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 1.62224 20. RY*( 4) N 1 0.00206 1.26644 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 3.39983 24. RY*( 8) N 1 0.00000 1.66575 25. RY*( 9) N 1 0.00001 2.22604 26. RY*( 10) N 1 0.00001 2.26052 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 1.62224 30. RY*( 4) N 2 0.00206 1.26644 31. RY*( 5) N 2 0.00018 1.14267 32. RY*( 6) N 2 0.00005 1.47485 33. RY*( 7) N 2 0.00002 3.04201 34. RY*( 8) N 2 0.00000 1.66572 35. RY*( 9) N 2 0.00000 2.35851 36. RY*( 10) N 2 0.00001 2.48585 37. RY*( 1) F 3 0.00212 1.61765 38. RY*( 2) F 3 0.00059 1.38714 39. RY*( 3) F 3 0.00034 1.75391 40. RY*( 4) F 3 0.00020 1.85329 41. RY*( 5) F 3 0.00003 1.42797 42. RY*( 6) F 3 0.00003 1.75484 43. RY*( 7) F 3 0.00000 1.81462 44. RY*( 8) F 3 0.00000 3.28371 45. RY*( 9) F 3 0.00001 2.38105 46. RY*( 10) F 3 0.00000 1.90618 47. RY*( 1) F 4 0.00212 1.61767 48. RY*( 2) F 4 0.00059 1.38712 49. RY*( 3) F 4 0.00034 1.75388 50. RY*( 4) F 4 0.00020 1.85334 51. RY*( 5) F 4 0.00003 1.42801 52. RY*( 6) F 4 0.00003 1.75485 53. RY*( 7) F 4 0.00000 3.33188 54. RY*( 8) F 4 0.00000 1.81462 55. RY*( 9) F 4 0.00001 2.31956 56. RY*( 10) F 4 0.00000 1.91947 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53027 59. BD*( 1) N 1 - F 3 0.08154 0.07046 60. BD*( 1) N 2 - F 4 0.08154 0.07046 ------------------------------- Total Lewis 31.61282 ( 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-218-C12-S|FOpt|RB3LYP|6-31G(d,p)|F2N2|MARSHALUKE|10-Apr-20 25|0||# opt=tight freq b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivi ty integral=grid=ultrafine||LAM_OPT_N2F2||0,1|N,0.164875594,-0.6098582 364,0.|N,0.1648597585,0.6098472407,0.|F,-1.1030654146,-1.1823938268,0. |F,-1.1030833978,1.1823858325,0.||Version=EM64W-G16RevC.01|State=1-A'| HF=-309.0124132|RMSD=2.815e-009|RMSF=4.438e-006|Dipole=-0.0213114,-0.0 000055,0.|Quadrupole=-0.3688749,-0.5669983,0.9358732,-0.0000285,0.,0.| PG=CS [SG(F2N2)]||@ The archive entry for this job was punched. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 10 13:35:49 2025. 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:\LAM_N2F2_OPT_POP.chk" ------------ LAM_OPT_N2F2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.164875594,-0.6098582364,0. N,0,0.1648597585,0.6098472407,0. F,0,-1.1030654146,-1.1823938268,0. F,0,-1.1030833978,1.1823858325,0. 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) 114.3007 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 114.3023 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 0.164876 -0.609858 0.000000 2 7 0 0.164860 0.609847 0.000000 3 9 0 -1.103065 -1.182394 0.000000 4 9 0 -1.103083 1.182386 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.219705 0.000000 3 F 1.391212 2.195396 0.000000 4 F 2.195418 1.391215 2.364780 0.000000 Stoichiometry F2N2 Framework group CS[SG(F2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.927024 0.145737 0.000000 2 7 0 0.000000 0.938396 0.000000 3 9 0 0.538149 -1.190021 0.000000 4 9 0 -1.259167 0.346806 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4976050 7.9540487 5.6493828 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6822620103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 3.56D-03 NBF= 44 16 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 44 16 Initial guess from the checkpoint file: "D:\LAM_N2F2_OPT_POP.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=2565430. 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) = -309.012413153 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -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=2565757. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 4.69D-15 6.67D-09 XBig12= 2.30D+01 3.12D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.69D-15 6.67D-09 XBig12= 8.06D+00 7.88D-01. 12 vectors produced by pass 2 Test12= 4.69D-15 6.67D-09 XBig12= 1.04D-01 6.66D-02. 12 vectors produced by pass 3 Test12= 4.69D-15 6.67D-09 XBig12= 1.20D-03 1.02D-02. 12 vectors produced by pass 4 Test12= 4.69D-15 6.67D-09 XBig12= 6.72D-06 7.09D-04. 12 vectors produced by pass 5 Test12= 4.69D-15 6.67D-09 XBig12= 1.34D-08 2.86D-05. 5 vectors produced by pass 6 Test12= 4.69D-15 6.67D-09 XBig12= 1.77D-11 9.74D-07. 2 vectors produced by pass 7 Test12= 4.69D-15 6.67D-09 XBig12= 9.96D-15 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 12 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. 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 0.34099 0.57122 Alpha virt. eigenvalues -- 0.60171 0.60884 0.62663 0.65949 0.70474 Alpha virt. eigenvalues -- 0.72655 1.00663 1.07141 1.07548 1.10669 Alpha virt. eigenvalues -- 1.19403 1.23358 1.35576 1.36449 1.38743 Alpha virt. eigenvalues -- 1.40876 1.49548 1.54899 1.76628 1.78604 Alpha virt. eigenvalues -- 1.80613 1.81971 1.82451 1.84320 1.95904 Alpha virt. eigenvalues -- 2.15983 2.17918 2.24049 2.36657 2.39273 Alpha virt. eigenvalues -- 2.55554 2.59516 2.81492 2.84344 3.09881 Alpha virt. eigenvalues -- 3.37053 3.78040 3.83382 4.33336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.76458 -24.76458 -14.51927 -14.51865 -1.30357 1 1 N 1S -0.00001 0.00000 0.70288 -0.70127 -0.08135 2 2S 0.00005 0.00009 0.02452 -0.02398 0.17624 3 2PX -0.00015 0.00008 -0.00139 0.00153 -0.08525 4 2PY -0.00043 0.00002 -0.00023 0.00018 -0.02911 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00032 0.00194 -0.00361 0.08666 7 3PX -0.00023 0.00025 0.00051 0.00021 -0.01432 8 3PY 0.00014 -0.00014 -0.00006 -0.00098 -0.00289 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00014 -0.00569 0.00508 0.00439 11 4YY 0.00060 -0.00018 -0.00549 0.00534 0.00753 12 4ZZ -0.00005 0.00004 -0.00556 0.00577 -0.00873 13 4XY 0.00016 0.00004 0.00011 0.00056 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00001 0.70126 0.70289 -0.08134 17 2S 0.00010 0.00002 0.02447 0.02404 0.17624 18 2PX -0.00011 -0.00039 -0.00001 0.00006 -0.01551 19 2PY 0.00002 -0.00023 -0.00140 -0.00154 -0.08873 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00035 -0.00005 0.00193 0.00361 0.08666 22 3PX -0.00012 0.00022 -0.00014 0.00100 -0.00063 23 3PY 0.00016 -0.00026 0.00050 -0.00005 -0.01459 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 0.00057 -0.00551 -0.00520 0.00727 26 4YY -0.00008 0.00018 -0.00564 -0.00525 0.00464 27 4ZZ 0.00002 -0.00006 -0.00555 -0.00578 -0.00873 28 4XY 0.00010 0.00022 0.00014 -0.00057 0.00120 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 F 1S 0.98263 -0.14356 0.00000 -0.00002 -0.13416 32 2S 0.01970 -0.00268 0.00020 -0.00027 0.30520 33 2PX 0.00017 -0.00007 0.00006 -0.00003 0.01064 34 2PY 0.00071 -0.00007 0.00012 -0.00020 0.07113 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01392 -0.00255 -0.00036 0.00043 0.26308 37 3PX -0.00011 0.00017 -0.00012 -0.00003 0.00591 38 3PY -0.00046 0.00000 -0.00008 0.00011 0.04060 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00770 0.00120 0.00011 -0.00018 0.00567 41 4YY -0.00806 0.00133 -0.00007 -0.00002 0.02563 42 4ZZ -0.00768 0.00130 0.00010 -0.00022 0.00476 43 4XY -0.00012 0.00010 -0.00006 0.00002 0.00438 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.14362 0.98262 0.00000 0.00002 -0.13415 47 2S 0.00307 0.01964 0.00020 0.00027 0.30518 48 2PX 0.00013 0.00066 0.00011 0.00019 0.06861 49 2PY 0.00000 0.00029 0.00008 0.00006 0.02155 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00154 0.01406 -0.00036 -0.00044 0.26307 52 3PX -0.00015 -0.00041 -0.00006 -0.00012 0.03919 53 3PY 0.00010 -0.00022 -0.00013 0.00001 0.01214 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00105 -0.00806 -0.00005 0.00003 0.02399 56 4YY -0.00103 -0.00777 0.00009 0.00017 0.00731 57 4ZZ -0.00095 -0.00773 0.00010 0.00022 0.00476 58 4XY 0.00006 -0.00021 -0.00009 -0.00005 0.00770 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.24918 -1.05610 -0.69599 -0.62245 -0.54835 1 1 N 1S 0.03991 -0.12761 -0.11450 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0.29964 55 4XX -0.00053 0.00793 0.00000 0.00000 0.00000 56 4YY -0.00042 0.00296 0.00000 0.00000 0.00000 57 4ZZ -0.00042 0.00294 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 0.65922 52 3PX 0.00000 0.26611 53 3PY 0.00000 0.00000 0.38793 54 3PZ 0.00000 0.00000 0.00000 0.41033 55 4XX 0.00299 0.00000 0.00000 0.00000 0.00510 56 4YY 0.00141 0.00000 0.00000 0.00000 0.00034 57 4ZZ 0.00315 0.00000 0.00000 0.00000 0.00028 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 0.00100 57 4ZZ 0.00016 0.00046 58 4XY 0.00000 0.00000 0.00134 59 4XZ 0.00000 0.00000 0.00000 0.00104 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: 1 1 1 N 1S 1.99277 2 2S 0.90405 3 2PX 0.94818 4 2PY 0.57482 5 2PZ 0.68084 6 3S 0.85524 7 3PX 0.30920 8 3PY 0.11193 9 3PZ 0.38583 10 4XX -0.00930 11 4YY 0.01441 12 4ZZ -0.01321 13 4XY 0.02350 14 4XZ 0.01125 15 4YZ 0.01370 16 2 N 1S 1.99277 17 2S 0.90405 18 2PX 0.59374 19 2PY 0.92927 20 2PZ 0.68084 21 3S 0.85524 22 3PX 0.09936 23 3PY 0.32178 24 3PZ 0.38583 25 4XX 0.01461 26 4YY -0.01227 27 4ZZ -0.01321 28 4XY 0.02626 29 4XZ 0.01536 30 4YZ 0.00959 31 3 F 1S 1.99347 32 2S 0.96910 33 2PX 1.21275 34 2PY 0.85978 35 2PZ 1.18495 36 3S 0.96686 37 3PX 0.70615 38 3PY 0.51909 39 3PZ 0.71877 40 4XX 0.00673 41 4YY 0.04147 42 4ZZ 0.00678 43 4XY 0.00624 44 4XZ 0.00029 45 4YZ 0.00438 46 4 F 1S 1.99347 47 2S 0.96911 48 2PX 0.89891 49 2PY 1.17362 50 2PZ 1.18495 51 3S 0.96685 52 3PX 0.54407 53 3PY 0.68117 54 3PZ 0.71876 55 4XX 0.03727 56 4YY 0.00933 57 4ZZ 0.00678 58 4XY 0.00784 59 4XZ 0.00398 60 4YZ 0.00069 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.552678 0.173784 0.111849 -0.035105 2 N 0.173784 6.552679 -0.035106 0.111853 3 F 0.111849 -0.035106 9.119723 0.000329 4 F -0.035105 0.111853 0.000329 9.119711 Mulliken charges: 1 1 N 0.196794 2 N 0.196790 3 F -0.196795 4 F -0.196789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.196794 2 N 0.196790 3 F -0.196795 4 F -0.196789 APT charges: 1 1 N 0.310112 2 N 0.310100 3 F -0.310110 4 F -0.310101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.310112 2 N 0.310100 3 F -0.310110 4 F -0.310101 Electronic spatial extent (au): = 199.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0352 Y= -0.0412 Z= 0.0000 Tot= 0.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0839 YY= -21.0426 ZZ= -19.1751 XY= 0.1316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6500 YY= -0.6087 ZZ= 1.2588 XY= 0.1316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5035 YYY= -7.5080 ZZZ= 0.0000 XYY= -1.9328 XXY= -2.3581 XXZ= 0.0000 XZZ= -1.5690 YZZ= -1.8349 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.2008 YYYY= -87.0946 ZZZZ= -12.7383 XXXY= 12.6632 XXXZ= 0.0000 YYYX= 13.1147 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4490 XXZZ= -17.5476 YYZZ= -16.2666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.0735 N-N= 1.176822620103D+02 E-N=-9.667977695166D+02 KE= 3.067568764890D+02 Symmetry A' KE= 2.904737379307D+02 Symmetry A" KE= 1.628313855838D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.764577 37.086058 2 O -24.764576 37.085588 3 O -14.519268 21.964885 4 O -14.518650 21.969970 5 O -1.303568 3.157449 6 O -1.249177 3.735978 7 O -1.056105 2.957363 8 O -0.695989 3.020777 9 O -0.622447 2.814976 10 O -0.548348 2.145551 11 O -0.546382 2.332270 12 O -0.472017 3.111839 13 O -0.450099 3.232531 14 O -0.385728 2.766403 15 O -0.380213 2.884179 16 O -0.374539 3.112621 17 V -0.086462 2.536514 18 V -0.050952 3.666431 19 V 0.128128 3.918113 20 V 0.340987 2.669782 21 V 0.571216 2.102704 22 V 0.601711 1.919840 23 V 0.608843 2.540442 24 V 0.626628 2.924336 25 V 0.659486 2.397529 26 V 0.704738 2.284926 27 V 0.726548 2.615518 28 V 1.006628 3.043141 29 V 1.071408 3.123245 30 V 1.075475 3.798569 31 V 1.106687 4.221608 32 V 1.194031 2.782344 33 V 1.233578 4.496587 34 V 1.355762 2.694477 35 V 1.364488 2.873007 36 V 1.387433 4.205754 37 V 1.408757 2.757991 38 V 1.495482 3.832555 39 V 1.548990 2.692147 40 V 1.766276 3.555805 41 V 1.786036 2.922192 42 V 1.806132 2.816187 43 V 1.819705 3.245129 44 V 1.824508 2.875105 45 V 1.843205 3.392274 46 V 1.959040 3.218335 47 V 2.159825 3.582540 48 V 2.179185 4.410204 49 V 2.240494 3.496905 50 V 2.366568 4.026355 51 V 2.392734 3.692973 52 V 2.555535 3.872933 53 V 2.595164 4.784547 54 V 2.814920 5.417737 55 V 2.843438 5.066241 56 V 3.098806 5.984052 57 V 3.370528 8.804187 58 V 3.780403 10.970756 59 V 3.833822 8.932160 60 V 4.333356 11.877871 Total kinetic energy from orbitals= 3.067568764890D+02 Exact polarizability: 20.774 -3.395 19.707 0.000 0.000 9.187 Approx polarizability: 39.324 -8.960 36.506 0.000 0.000 13.431 ******************************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: LAM_OPT_N2F2 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 -14.38616 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) 1.39513 -0.28142 6 N 1 px Ryd( 3p) 0.00660 0.66382 7 N 1 py Val( 2p) 0.75432 -0.21073 8 N 1 py Ryd( 3p) 0.00793 0.74217 9 N 1 pz Val( 2p) 1.07533 -0.28260 10 N 1 pz Ryd( 3p) 0.00082 0.66919 11 N 1 dxy Ryd( 3d) 0.00245 2.37645 12 N 1 dxz Ryd( 3d) 0.00339 1.85024 13 N 1 dyz Ryd( 3d) 0.00207 1.91314 14 N 1 dx2y2 Ryd( 3d) 0.00320 2.25366 15 N 1 dz2 Ryd( 3d) 0.00129 2.27586 16 N 2 S Cor( 1S) 1.99956 -14.38616 17 N 2 S Val( 2S) 1.52118 -0.66693 18 N 2 S Ryd( 3S) 0.01128 0.98673 19 N 2 S Ryd( 4S) 0.00015 3.49772 20 N 2 px Val( 2p) 0.77483 -0.21024 21 N 2 px Ryd( 3p) 0.00856 0.72636 22 N 2 py Val( 2p) 1.37463 -0.28191 23 N 2 py Ryd( 3p) 0.00597 0.67963 24 N 2 pz Val( 2p) 1.07533 -0.28260 25 N 2 pz Ryd( 3p) 0.00082 0.66919 26 N 2 dxy Ryd( 3d) 0.00257 2.43346 27 N 2 dxz Ryd( 3d) 0.00244 1.93040 28 N 2 dyz Ryd( 3d) 0.00303 1.83298 29 N 2 dx2y2 Ryd( 3d) 0.00308 2.19666 30 N 2 dz2 Ryd( 3d) 0.00129 2.27585 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 1.48447 34 F 3 S Ryd( 4S) 0.00006 3.52842 35 F 3 px Val( 2p) 1.94059 -0.44415 36 F 3 px Ryd( 3p) 0.00046 1.28819 37 F 3 py Val( 2p) 1.45152 -0.43045 38 F 3 py Ryd( 3p) 0.00045 1.48236 39 F 3 pz Val( 2p) 1.91656 -0.44520 40 F 3 pz Ryd( 3p) 0.00041 1.19648 41 F 3 dxy Ryd( 3d) 0.00134 2.11535 42 F 3 dxz Ryd( 3d) 0.00007 1.82169 43 F 3 dyz Ryd( 3d) 0.00135 1.93782 44 F 3 dx2y2 Ryd( 3d) 0.00149 2.29952 45 F 3 dz2 Ryd( 3d) 0.00050 2.02838 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 1.48449 49 F 4 S Ryd( 4S) 0.00006 3.52847 50 F 4 px Val( 2p) 1.51080 -0.43318 51 F 4 px Ryd( 3p) 0.00053 1.46022 52 F 4 py Val( 2p) 1.88131 -0.44142 53 F 4 py Ryd( 3p) 0.00039 1.31033 54 F 4 pz Val( 2p) 1.91656 -0.44520 55 F 4 pz Ryd( 3p) 0.00041 1.19648 56 F 4 dxy Ryd( 3d) 0.00140 2.23806 57 F 4 dxz Ryd( 3d) 0.00124 1.92111 58 F 4 dyz Ryd( 3d) 0.00018 1.83840 59 F 4 dx2y2 Ryd( 3d) 0.00143 2.17682 60 F 4 dz2 Ryd( 3d) 0.00050 2.02838 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 4.74597 0.03918 6.78470 F 3 -0.21530 1.99997 7.20750 0.00784 9.21530 F 4 -0.21529 1.99997 7.20749 0.00784 9.21529 ======================================================================= * Total * 0.00000 7.99905 23.90692 0.09402 32.00000 Natural Population -------------------------------------------------------- Core 7.99905 ( 99.9882% of 8) Valence 23.90692 ( 99.6122% of 24) Natural Minimal Basis 31.90598 ( 99.7062% of 32) Natural Rydberg Basis 0.09402 ( 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 31.61282 0.38718 4 4 0 8 0 1 0.14 2(2) 1.90 31.61282 0.38718 4 4 0 8 0 1 0.14 3(1) 1.80 31.61282 0.38718 4 4 0 8 0 1 0.14 4(2) 1.80 31.61282 0.38718 4 4 0 8 0 1 0.14 5(1) 1.70 31.61282 0.38718 4 4 0 8 0 1 0.14 6(2) 1.70 31.61282 0.38718 4 4 0 8 0 1 0.14 7(1) 1.60 31.61282 0.38718 4 4 0 8 0 1 0.14 8(2) 1.60 31.61282 0.38718 4 4 0 8 0 1 0.14 9(1) 1.50 31.61282 0.38718 4 4 0 8 0 1 0.14 10(2) 1.50 31.61282 0.38718 4 4 0 8 0 1 0.14 11(1) 1.90 31.61282 0.38718 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 31.61282 ( 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 0.38718 ( 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 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 -0.0574 0.0241 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 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0069 0.0000 0.0327 -0.0530 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 0.6774 0.0243 -0.4599 -0.0400 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0250 0.0182 ( 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 -0.5596 -0.0433 0.5978 0.0178 0.0000 0.0000 0.0328 0.0000 0.0000 0.0157 0.0182 3. (1.98123) BD ( 1) N 1 - F 3 ( 35.17%) 0.5930* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 0.3474 -0.0401 0.0101 -0.3091 0.0242 -0.8804 -0.0594 0.0000 0.0000 0.0400 0.0000 0.0000 -0.0190 -0.0277 ( 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 0.2593 -0.0020 0.8886 -0.0044 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0308 -0.0193 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 -0.8217 -0.0624 -0.4421 0.0147 0.0000 0.0000 0.0439 0.0000 0.0000 0.0059 -0.0277 ( 64.83%) 0.8052* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 0.3758 -0.0202 0.0019 0.8375 -0.0041 0.3941 -0.0027 0.0000 0.0000 0.0226 0.0000 0.0000 0.0251 -0.0193 5. (1.99956) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99956) CR ( 1) N 2 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 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 -0.0001 0.0000 0.0000 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 0.6599 -0.0338 0.0608 -0.0109 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0221 0.0135 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 -0.0425 -0.0055 0.6614 -0.0351 0.0000 0.0000 0.0023 0.0000 0.0000 0.0225 0.0135 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 -0.4347 0.0008 -0.2401 0.0044 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0032 0.0004 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 0.8621 0.0006 -0.3888 -0.0023 0.0000 0.0000 0.0171 0.0000 0.0000 0.0099 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0053 0.0246 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 -0.1697 0.0042 -0.4667 0.0014 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0051 0.0004 15. (1.98517) LP ( 2) F 4 s( 10.53%)p 8.50( 89.43%)d 0.00( 0.04%) -0.0001 0.3244 -0.0049 -0.0005 -0.5179 -0.0024 0.7913 0.0002 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0146 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0235 0.0090 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 -0.0235 0.6649 0.0830 -0.6390 0.0000 0.0000 0.1065 0.0000 0.0000 -0.2949 -0.0663 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 -0.0235 -0.4433 0.0246 -0.6161 0.0000 0.0000 0.2848 0.0000 0.0000 0.5323 0.0569 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 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 -0.0768 0.8700 0.0000 0.0000 20. (0.00206) RY*( 4) N 1 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.48%) 0.0000 0.0352 0.6948 0.0153 -0.0459 0.2864 -0.0108 0.4435 0.0000 0.0000 0.4075 0.0000 0.0000 0.2622 0.0054 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 0.0000 0.0000 0.0000 0.0000 -0.0111 0.7485 0.0000 -0.4765 -0.4610 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( 97.71%)p 0.01( 0.53%)d 0.02( 1.76%) 24. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 20.62%)d 3.85( 79.38%) 25. (0.00001) RY*( 9) N 1 s( 10.30%)p 0.31( 3.17%)d 8.40( 86.54%) 26. (0.00001) RY*(10) N 1 s( 0.10%)p 9.10( 0.93%)d99.99( 98.96%) 27. (0.00785) RY*( 1) N 2 s( 3.95%)p21.74( 85.79%)d 2.60( 10.27%) 0.0000 0.0186 0.1802 0.0814 0.0856 -0.7345 -0.0103 0.5576 0.0000 0.0000 0.1918 0.0000 0.0000 0.2480 -0.0663 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 0.0280 -0.5397 -0.0193 -0.5336 0.0000 0.0000 0.1078 0.0000 0.0000 -0.5940 0.0569 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 0.0000 0.0000 0.0000 0.0000 -0.0221 0.4866 0.0000 0.8713 0.0592 0.0000 0.0000 30. (0.00206) RY*( 4) N 2 s( 48.42%)p 0.58( 28.10%)d 0.49( 23.48%) 0.0000 0.0352 0.6948 0.0153 -0.0036 0.3937 -0.0470 0.3518 0.0000 0.0000 0.3074 0.0000 0.0000 -0.3746 0.0054 31. (0.00018) RY*( 5) N 2 s( 0.00%)p 1.00( 56.03%)d 0.78( 43.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.7485 0.0000 -0.3814 -0.5424 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( 56.84%)p 0.01( 0.66%)d 0.75( 42.50%) 34. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 20.63%)d 3.85( 79.37%) 35. (0.00000) RY*( 9) N 2 s( 31.69%)p 0.10( 3.32%)d 2.05( 64.99%) 36. (0.00001) RY*(10) N 2 s( 19.59%)p 0.03( 0.65%)d 4.07( 79.76%) 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 0.0051 -0.3470 0.0197 0.4177 0.0000 0.0000 0.2780 0.0000 0.0000 0.2227 0.0386 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 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 -0.0752 -0.5527 0.0000 0.0000 39. (0.00034) RY*( 3) F 3 s( 25.99%)p 1.53( 39.89%)d 1.31( 34.12%) 0.0000 0.0038 0.3453 0.3751 0.0182 0.5837 0.0123 0.2402 0.0000 0.0000 -0.5800 0.0000 0.0000 -0.0231 0.0654 40. (0.00020) RY*( 4) F 3 s( 0.64%)p63.51( 40.74%)d91.37( 58.61%) 0.0000 -0.0037 0.0600 0.0529 -0.0137 0.6380 -0.0038 -0.0128 0.0000 0.0000 0.7319 0.0000 0.0000 -0.1327 0.1813 41. (0.00003) RY*( 5) F 3 s( 25.51%)p 1.85( 47.19%)d 1.07( 27.30%) 42. (0.00003) RY*( 6) F 3 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 43. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 44. (0.00000) RY*( 8) F 3 s( 73.96%)p 0.32( 23.67%)d 0.03( 2.37%) 45. (0.00001) RY*( 9) F 3 s( 9.05%)p 0.27( 2.43%)d 9.78( 88.51%) 46. (0.00000) RY*(10) F 3 s( 7.18%)p 2.34( 16.77%)d10.60( 76.05%) 47. (0.00212) RY*( 1) F 4 s( 57.63%)p 0.51( 29.54%)d 0.22( 12.83%) 0.0000 0.0036 0.7591 0.0095 0.0187 0.4666 0.0081 -0.2780 0.0000 0.0000 0.1962 0.0000 0.0000 -0.2972 0.0386 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 0.0000 0.0000 0.0000 0.0000 0.0126 0.8299 0.0000 -0.5343 -0.1601 0.0000 0.0000 49. (0.00034) RY*( 3) F 4 s( 25.99%)p 1.53( 39.89%)d 1.31( 34.12%) 0.0000 0.0038 0.3454 0.3750 0.0093 0.1466 0.0198 0.6139 0.0000 0.0000 -0.5449 0.0000 0.0000 0.2000 0.0654 50. (0.00020) RY*( 4) F 4 s( 0.64%)p63.52( 40.74%)d91.40( 58.62%) 0.0000 -0.0037 0.0600 0.0529 -0.0016 -0.1118 -0.0142 0.6283 0.0000 0.0000 0.7374 0.0000 0.0000 -0.0982 0.1812 51. (0.00003) RY*( 5) F 4 s( 25.51%)p 1.85( 47.19%)d 1.07( 27.30%) 52. (0.00003) RY*( 6) F 4 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 53. (0.00000) RY*( 7) F 4 s( 75.43%)p 0.29( 21.79%)d 0.04( 2.78%) 54. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 55. (0.00001) RY*( 9) F 4 s( 8.81%)p 0.38( 3.34%)d 9.97( 87.85%) 56. (0.00000) RY*(10) F 4 s( 5.95%)p 2.98( 17.75%)d12.82( 76.30%) 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 0.0000 0.0000 0.0000 0.0000 -0.9980 0.0069 0.0000 0.0574 -0.0241 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 0.0000 0.0000 0.0000 0.0000 -0.9980 0.0069 0.0000 -0.0327 0.0530 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 0.6774 0.0243 -0.4599 -0.0400 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0250 0.0182 ( 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 -0.5596 -0.0433 0.5978 0.0178 0.0000 0.0000 0.0328 0.0000 0.0000 0.0157 0.0182 59. (0.08154) BD*( 1) N 1 - F 3 ( 64.83%) 0.8052* N 1 s( 12.24%)p 7.15( 87.49%)d 0.02( 0.27%) 0.0000 0.3474 -0.0401 0.0101 -0.3091 0.0242 -0.8804 -0.0594 0.0000 0.0000 0.0400 0.0000 0.0000 -0.0190 -0.0277 ( 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 0.2593 -0.0020 0.8886 -0.0044 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0308 -0.0193 60. (0.08154) 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 -0.8217 -0.0624 -0.4421 0.0147 0.0000 0.0000 0.0439 0.0000 0.0000 0.0059 -0.0277 ( 35.17%) -0.5930* F 4 s( 14.17%)p 6.05( 85.68%)d 0.01( 0.15%) 0.0000 0.3758 -0.0202 0.0019 0.8375 -0.0041 0.3941 -0.0027 0.0000 0.0000 0.0226 0.0000 0.0000 0.0251 -0.0193 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 90.0 139.5 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) N 1 - N 2 90.0 139.5 90.0 144.5 5.1 90.0 314.4 5.1 9. LP ( 1) N 1 -- -- 90.0 4.6 -- -- -- -- 10. LP ( 1) N 2 -- -- 90.0 94.4 -- -- -- -- 12. LP ( 2) F 3 -- -- 90.0 335.6 -- -- -- -- 13. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 4 -- -- 90.0 123.3 -- -- -- -- 16. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1) N 1 - N 2 90.0 139.5 0.0 0.0 90.0 0.0 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 -1.10407 37(v),47(v) 3. BD ( 1) N 1 - F 3 1.98123 -0.88206 60(v),28(v),58(g) 4. BD ( 1) N 2 - F 4 1.98123 -0.88206 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 -0.56224 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 1.62224 20. RY*( 4) N 1 0.00206 1.26644 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 3.39983 24. RY*( 8) N 1 0.00000 1.66575 25. RY*( 9) N 1 0.00001 2.22604 26. RY*( 10) N 1 0.00001 2.26052 27. RY*( 1) N 2 0.00785 0.86482 28. RY*( 2) N 2 0.00325 1.26859 29. RY*( 3) N 2 0.00240 1.62224 30. RY*( 4) N 2 0.00206 1.26643 31. RY*( 5) N 2 0.00018 1.14267 32. RY*( 6) N 2 0.00005 1.47485 33. RY*( 7) N 2 0.00002 3.04201 34. RY*( 8) N 2 0.00000 1.66572 35. RY*( 9) N 2 0.00000 2.35851 36. RY*( 10) N 2 0.00001 2.48585 37. RY*( 1) F 3 0.00212 1.61765 38. RY*( 2) F 3 0.00059 1.38714 39. RY*( 3) F 3 0.00034 1.75391 40. RY*( 4) F 3 0.00020 1.85329 41. RY*( 5) F 3 0.00003 1.42797 42. RY*( 6) F 3 0.00003 1.75484 43. RY*( 7) F 3 0.00000 1.81462 44. RY*( 8) F 3 0.00000 3.28371 45. RY*( 9) F 3 0.00001 2.38105 46. RY*( 10) F 3 0.00000 1.90618 47. RY*( 1) F 4 0.00212 1.61767 48. RY*( 2) F 4 0.00059 1.38712 49. RY*( 3) F 4 0.00034 1.75388 50. RY*( 4) F 4 0.00020 1.85334 51. RY*( 5) F 4 0.00003 1.42801 52. RY*( 6) F 4 0.00003 1.75485 53. RY*( 7) F 4 0.00000 3.33188 54. RY*( 8) F 4 0.00000 1.81462 55. RY*( 9) F 4 0.00001 2.31956 56. RY*( 10) F 4 0.00000 1.91947 57. BD*( 1) N 1 - N 2 0.15908 -0.08777 19(g),29(g) 58. BD*( 2) N 1 - N 2 0.02675 0.53027 59. BD*( 1) N 1 - F 3 0.08154 0.07046 60. BD*( 1) N 2 - F 4 0.08154 0.07046 ------------------------------- Total Lewis 31.61282 ( 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 --- -1.0715 -0.0014 -0.0011 -0.0009 2.6488 5.3711 Low frequencies --- 347.8610 561.2419 771.5834 Diagonal vibrational polarizability: 4.3401397 3.8701405 0.0000000 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 A' A" A' Frequencies -- 347.8610 561.2419 771.5834 Red. masses -- 18.7618 14.6339 16.6109 Frc consts -- 1.3376 2.7159 5.8265 IR Inten -- 0.6103 0.0000 74.7020 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 -0.11 0.00 0.00 0.00 -0.66 0.40 -0.28 0.00 2 7 -0.10 -0.12 0.00 0.00 0.00 0.66 0.34 -0.36 0.00 3 9 0.59 -0.36 0.00 0.00 0.00 0.25 -0.04 0.51 0.00 4 9 -0.44 0.53 0.00 0.00 0.00 -0.25 -0.51 -0.04 0.00 4 5 6 A' A' A' Frequencies -- 949.4687 987.2692 1636.6146 Red. masses -- 15.9279 14.4220 14.0033 Frc consts -- 8.4600 8.2822 22.0991 IR Inten -- 75.4134 81.1397 20.5352 Atom AN X Y Z X Y Z X Y Z 1 7 -0.36 -0.42 0.00 -0.49 -0.46 0.00 0.54 -0.46 0.00 2 7 -0.36 -0.42 0.00 0.38 0.56 0.00 -0.54 0.46 0.00 3 9 0.14 0.41 0.00 0.17 0.11 0.00 0.00 0.00 0.00 4 9 0.39 0.21 0.00 -0.09 -0.19 0.00 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 -- 92.56220 226.89592 319.45812 X 0.76004 0.64988 0.00000 Y -0.64988 0.76004 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.93574 0.38173 0.27113 Rotational constants (GHZ): 19.49760 7.95405 5.64938 Zero-point vibrational energy 31426.1 (Joules/Mol) 7.51103 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 500.49 807.50 1110.14 1366.07 1420.46 (Kelvin) 2354.72 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= -0.013966 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= -309.026379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.740 10.228 64.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.480 Rotational 0.889 2.981 23.421 Vibrational 7.962 4.267 2.149 Vibration 1 0.725 1.580 1.176 Vibration 2 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.265454D+07 6.423990 14.791784 Total V=0 0.850374D+12 11.929610 27.468943 Vib (Bot) 0.429545D-05 -5.366992 -12.357955 Vib (Bot) 1 0.531117D+00 -0.274810 -0.632773 Vib (Bot) 2 0.276590D+00 -0.558163 -1.285218 Vib (V=0) 0.137603D+01 0.138629 0.319204 Vib (V=0) 1 0.122944D+01 0.089708 0.206560 Vib (V=0) 2 0.107140D+01 0.029953 0.068970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210765D+08 7.323799 16.863670 Rotational 0.293213D+05 4.467183 10.286068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006227 -0.000003193 0.000000000 2 7 0.000001458 0.000009288 0.000000000 3 9 -0.000003460 -0.000003580 0.000000000 4 9 0.000008229 -0.000002515 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009288 RMS 0.000004437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010694 RMS 0.000006113 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 0.78193 R2 0.06833 0.28678 R3 0.06835 0.01593 0.28677 A1 0.11073 0.06669 -0.05115 0.48855 A2 0.11073 -0.05121 0.06673 0.05907 0.48859 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.10657 ITU= 0 Eigenvalues --- 0.10657 0.20808 0.28297 0.47369 0.49226 Eigenvalues --- 0.87562 Angle between quadratic step and forces= 18.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.19D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30491 0.00001 0.00000 0.00001 0.00001 2.30492 R2 2.62901 0.00000 0.00000 0.00000 0.00000 2.62901 R3 2.62902 -0.00001 0.00000 -0.00002 -0.00002 2.62899 A1 1.99492 0.00001 0.00000 0.00002 0.00002 1.99494 A2 1.99495 0.00000 0.00000 -0.00001 -0.00001 1.99494 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-2.139849D-10 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) 114.3007 -DE/DX = 0.0 ! ! A2 A(1,2,4) 114.3023 -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 0.213115D-01 0.541684D-01 0.180686D+00 x -0.213115D-01 -0.541684D-01 -0.180686D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.165559D+02 0.245334D+01 0.272970D+01 aniso 0.125542D+02 0.186034D+01 0.206991D+01 xx 0.168037D+02 0.249006D+01 0.277056D+01 yx -0.161033D-03 -0.238627D-04 -0.265508D-04 yy 0.236770D+02 0.350857D+01 0.390381D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.918703D+01 0.136138D+01 0.151474D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00028736 -1.15254265 -0.31128237 7 -0.00028732 1.15236652 -0.31182712 9 0.00055697 -2.23388064 2.08504857 9 -0.00055723 2.23490499 2.08396835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.213115D-01 0.541684D-01 0.180686D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.213115D-01 0.541684D-01 0.180686D+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 0.165559D+02 0.245334D+01 0.272970D+01 aniso 0.125542D+02 0.186034D+01 0.206991D+01 xx 0.918703D+01 0.136138D+01 0.151474D+01 yx -0.361277D-02 -0.535357D-03 -0.595665D-03 yy 0.236770D+02 0.350857D+01 0.390381D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy -0.155267D-02 -0.230082D-03 -0.256001D-03 zz 0.168037D+02 0.249006D+01 0.277056D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-KK-218-C12-S|Freq|RB3LYP|6-31G(d,p)|F2N2|MARSHALUKE|10-Apr-20 25|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq||LAM_OPT_N2F2||0,1|N,0.164875594,-0.6098582364,0.|N,0.164859758 5,0.6098472407,0.|F,-1.1030654146,-1.1823938268,0.|F,-1.1030833978,1.1 823858325,0.||Version=EM64W-G16RevC.01|State=1-A'|HF=-309.0124132|RMSD =2.265e-009|RMSF=4.437e-006|ZeroPoint=0.0119696|Thermal=0.0155216|ETot =-308.9968915|HTot=-308.9959474|GTot=-309.0263793|Dipole=-0.0213115,-0 .0000053,0.|DipoleDeriv=0.5523361,0.6648146,0.,0.3876768,0.382433,0.,0 .,0.,-0.0044344,0.5523373,-0.6648388,0.,-0.3876695,0.3824096,0.,0.,0., -0.0044463,-0.5523415,-0.7577472,0.,-0.1341007,-0.3824237,0.,0.,0.,0.0 044338,-0.5523319,0.7577714,0.,0.1340935,-0.3824189,0.,0.,0.,0.0044469 |Polar=16.8037358,-0.000161,23.6770172,0.,0.,9.187033|Quadrupole=-0.36 8875,-0.5669981,0.9358731,-0.0000294,0.,0.|PG=CS [SG(F2N2)]|NImag=0||0 .35793933,-0.03276618,0.77521349,0.,0.,0.06978238,-0.09751303,0.030599 78,0.,0.35793168,-0.03058562,-0.64410050,0.,0.03277393,0.77523051,0.,0 .,-0.06977490,0.,0.,0.06977790,-0.21369682,-0.05288650,0.,-0.04672952, -0.05505729,0.,0.23115146,-0.01218640,-0.05980367,0.,-0.07554779,-0.07 131916,0.,0.09781784,0.12631909,0.,0.,-0.03599194,0.,0.,0.03599304,0., 0.,0.01856522,-0.04672947,0.05505290,0.,-0.21368912,0.05286898,0.,0.02 927488,-0.01008365,0.,0.23114371,0.07553820,-0.07130932,0.,0.01217408, -0.05981084,0.,0.01012596,0.00480374,0.,-0.09783824,0.12631642,0.,0.,0 .03598446,0.,0.,-0.03599604,0.,0.,-0.01856632,0.,0.,0.01857790||0.0000 0623,0.00000319,0.,-0.00000146,-0.00000929,0.,0.00000346,0.00000358,0. ,-0.00000823,0.00000252,0.|||@ The archive entry for this job was punched. The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 10 13:36:09 2025.