Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2019 ****************************************** %chk=H:\Molecular modelling 2\nf3_dlk18.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=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=2,16=1,25=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; 1/14=-1,18=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=2,16=1,25=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; 1/14=-1,18=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; ------- nf3_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.34412 F 0. 1.22565 0.08922 F -1.06145 -0.61283 0.08922 F 1.06145 -0.61283 0.08922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 -0.344118 2 9 0 0.000000 1.225652 0.089216 3 9 0 -1.061446 -0.612826 0.089216 4 9 0 1.061446 -0.612826 0.089216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.300000 0.000000 3 F 1.300000 2.122891 0.000000 4 F 1.300000 2.122891 2.122891 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.344118 2 9 0 0.000000 1.225652 -0.089216 3 9 0 1.061446 -0.612826 -0.089216 4 9 0 -1.061446 -0.612826 -0.089216 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2504967 11.2504967 5.9026170 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5072994199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.24D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. 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) = -354.041714272 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77077 -24.77077 -24.77077 -14.59142 -1.40884 Alpha occ. eigenvalues -- -1.26898 -1.26898 -0.80648 -0.64897 -0.64897 Alpha occ. eigenvalues -- -0.59297 -0.49201 -0.49201 -0.45499 -0.45499 Alpha occ. eigenvalues -- -0.43299 -0.28056 Alpha virt. eigenvalues -- 0.07656 0.13212 0.13212 0.58016 0.58016 Alpha virt. eigenvalues -- 0.60428 0.64420 1.03867 1.03867 1.05149 Alpha virt. eigenvalues -- 1.05149 1.06532 1.25087 1.30041 1.30250 Alpha virt. eigenvalues -- 1.30250 1.35604 1.35604 1.44752 1.58960 Alpha virt. eigenvalues -- 1.58960 1.79624 1.81347 1.81347 1.81434 Alpha virt. eigenvalues -- 1.86134 1.86134 2.04562 2.04562 2.08152 Alpha virt. eigenvalues -- 2.21346 2.35534 2.35534 2.60968 2.73145 Alpha virt. eigenvalues -- 2.73145 2.94343 2.94343 2.99344 3.69791 Alpha virt. eigenvalues -- 4.09549 4.09549 4.72270 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.77077 -24.77077 -24.77077 -14.59142 -1.40884 1 1 N 1S 0.00000 0.00000 -0.00001 0.99299 -0.11724 2 2S 0.00000 0.00000 0.00026 0.03401 0.25979 3 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 4 2PY 0.00063 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00048 -0.00283 -0.09286 6 3S 0.00000 0.00000 0.00147 0.00385 0.04953 7 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 8 3PY -0.00026 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00099 0.00062 0.01150 10 4XX -0.00008 0.00000 0.00049 -0.00733 0.00276 11 4YY 0.00008 0.00000 0.00049 -0.00733 0.00276 12 4ZZ 0.00000 0.00000 0.00007 -0.00767 -0.00554 13 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00014 0.00000 0.00000 0.00000 15 4YZ -0.00014 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.81080 0.00000 0.57341 0.00005 -0.10835 17 2S 0.01614 0.00000 0.01204 0.00058 0.23897 18 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 19 2PY -0.00068 0.00000 -0.00052 -0.00021 -0.08164 20 2PZ 0.00018 0.00000 0.00010 0.00009 0.01989 21 3S 0.01200 0.00000 0.00634 -0.00138 0.22296 22 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 23 3PY 0.00020 0.00000 0.00101 0.00053 -0.05485 24 3PZ -0.00010 0.00000 -0.00007 -0.00026 0.00941 25 4XX -0.00642 0.00000 -0.00418 0.00040 0.00025 26 4YY -0.00663 0.00000 -0.00468 -0.00023 0.02505 27 4ZZ -0.00649 0.00000 -0.00418 0.00037 0.00090 28 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00010 0.00000 0.00011 0.00015 -0.00634 31 3 F 1S -0.40540 0.70217 0.57341 0.00005 -0.10835 32 2S -0.00807 0.01397 0.01204 0.00058 0.23897 33 2PX 0.00030 -0.00051 -0.00045 -0.00018 -0.07071 34 2PY -0.00016 0.00030 0.00026 0.00010 0.04082 35 2PZ -0.00009 0.00016 0.00010 0.00009 0.01989 36 3S -0.00600 0.01040 0.00634 -0.00138 0.22296 37 3PX -0.00014 0.00012 0.00088 0.00046 -0.04751 38 3PY -0.00004 -0.00014 -0.00051 -0.00026 0.02743 39 3PZ 0.00005 -0.00008 -0.00007 -0.00026 0.00941 40 4XX 0.00336 -0.00566 -0.00455 -0.00008 0.01885 41 4YY 0.00317 -0.00565 -0.00430 0.00024 0.00645 42 4ZZ 0.00324 -0.00562 -0.00418 0.00037 0.00090 43 4XY -0.00001 0.00012 0.00025 0.00032 -0.01240 44 4XZ -0.00004 0.00007 0.00010 0.00013 -0.00549 45 4YZ 0.00003 -0.00004 -0.00006 -0.00008 0.00317 46 4 F 1S -0.40540 -0.70217 0.57341 0.00005 -0.10835 47 2S -0.00807 -0.01397 0.01204 0.00058 0.23897 48 2PX -0.00030 -0.00051 0.00045 0.00018 0.07071 49 2PY -0.00016 -0.00030 0.00026 0.00010 0.04082 50 2PZ -0.00009 -0.00016 0.00010 0.00009 0.01989 51 3S -0.00600 -0.01040 0.00634 -0.00138 0.22296 52 3PX 0.00014 0.00012 -0.00088 -0.00046 0.04751 53 3PY -0.00004 0.00014 -0.00051 -0.00026 0.02743 54 3PZ 0.00005 0.00008 -0.00007 -0.00026 0.00941 55 4XX 0.00336 0.00566 -0.00455 -0.00008 0.01885 56 4YY 0.00317 0.00565 -0.00430 0.00024 0.00645 57 4ZZ 0.00324 0.00562 -0.00418 0.00037 0.00090 58 4XY 0.00001 0.00012 -0.00025 -0.00032 0.01240 59 4XZ 0.00004 0.00007 -0.00010 -0.00013 0.00549 60 4YZ 0.00003 0.00004 -0.00006 -0.00008 0.00317 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.26898 -1.26898 -0.80648 -0.64897 -0.64897 1 1 N 1S 0.00000 0.00000 -0.14734 0.00000 0.00000 2 2S 0.00000 0.00000 0.37333 0.00000 0.00000 3 2PX 0.17395 0.00000 0.00000 0.37338 0.00000 4 2PY 0.00000 0.17395 0.00000 0.00000 0.37338 5 2PZ 0.00000 0.00000 -0.07778 0.00000 0.00000 6 3S 0.00000 0.00000 0.25766 0.00000 0.00000 7 3PX 0.01756 0.00000 0.00000 0.10667 0.00000 8 3PY 0.00000 0.01756 0.00000 0.00000 0.10667 9 3PZ 0.00000 0.00000 -0.01053 0.00000 0.00000 10 4XX 0.00000 -0.01944 -0.00267 0.00000 -0.00608 11 4YY 0.00000 0.01944 -0.00267 0.00000 0.00608 12 4ZZ 0.00000 0.00000 -0.00167 0.00000 0.00000 13 4XY -0.02245 0.00000 0.00000 -0.00702 0.00000 14 4XZ -0.02360 0.00000 0.00000 -0.02895 0.00000 15 4YZ 0.00000 -0.02360 0.00000 0.00000 -0.02895 16 2 F 1S 0.00000 -0.18435 0.08570 0.00000 0.06386 17 2S 0.00000 0.41960 -0.17983 0.00000 -0.12510 18 2PX 0.01693 0.00000 0.00000 0.18579 0.00000 19 2PY 0.00000 -0.07849 -0.20373 0.00000 -0.35473 20 2PZ 0.00000 0.02805 0.06200 0.00000 0.16072 21 3S 0.00000 0.37607 -0.28026 0.00000 -0.24708 22 3PX 0.01049 0.00000 0.00000 0.11589 0.00000 23 3PY 0.00000 -0.03966 -0.11159 0.00000 -0.20303 24 3PZ 0.00000 0.01295 0.03532 0.00000 0.09088 25 4XX 0.00000 0.00733 -0.00117 0.00000 0.00238 26 4YY 0.00000 0.02163 0.02392 0.00000 0.02076 27 4ZZ 0.00000 0.00761 0.00203 0.00000 0.00424 28 4XY -0.00372 0.00000 0.00000 -0.01514 0.00000 29 4XZ 0.00155 0.00000 0.00000 0.00524 0.00000 30 4YZ 0.00000 -0.00589 -0.00790 0.00000 -0.01143 31 3 F 1S -0.15965 0.09217 0.08570 0.05531 -0.03193 32 2S 0.36339 -0.20980 -0.17983 -0.10834 0.06255 33 2PX -0.05463 0.04132 -0.17643 -0.21960 0.23405 34 2PY 0.04132 -0.00692 0.10186 0.23405 0.05066 35 2PZ 0.02429 -0.01402 0.06200 0.13918 -0.08036 36 3S 0.32569 -0.18803 -0.28026 -0.21398 0.12354 37 3PX -0.02712 0.02172 -0.09664 -0.12330 0.13810 38 3PY 0.02172 -0.00204 0.05580 0.13810 0.03616 39 3PZ 0.01121 -0.00647 0.03532 0.07871 -0.04544 40 4XX 0.01424 -0.01145 0.01765 0.00832 -0.01791 41 4YY 0.01084 -0.00303 0.00510 0.01172 0.00635 42 4ZZ 0.00659 -0.00380 0.00203 0.00367 -0.00212 43 4XY -0.00712 0.00196 -0.01254 -0.01174 -0.00196 44 4XZ -0.00403 0.00322 -0.00684 -0.00727 0.00722 45 4YZ 0.00322 -0.00031 0.00395 0.00722 0.00107 46 4 F 1S 0.15965 0.09217 0.08570 -0.05531 -0.03193 47 2S -0.36339 -0.20980 -0.17983 0.10834 0.06255 48 2PX -0.05463 -0.04132 0.17643 -0.21960 -0.23405 49 2PY -0.04132 -0.00692 0.10186 -0.23405 0.05066 50 2PZ -0.02429 -0.01402 0.06200 -0.13918 -0.08036 51 3S -0.32569 -0.18803 -0.28026 0.21398 0.12354 52 3PX -0.02712 -0.02172 0.09664 -0.12330 -0.13810 53 3PY -0.02172 -0.00204 0.05580 -0.13810 0.03616 54 3PZ -0.01121 -0.00647 0.03532 -0.07871 -0.04544 55 4XX -0.01424 -0.01145 0.01765 -0.00832 -0.01791 56 4YY -0.01084 -0.00303 0.00510 -0.01172 0.00635 57 4ZZ -0.00659 -0.00380 0.00203 -0.00367 -0.00212 58 4XY -0.00712 -0.00196 0.01254 -0.01174 0.00196 59 4XZ -0.00403 -0.00322 0.00684 -0.00727 -0.00722 60 4YZ -0.00322 -0.00031 0.00395 -0.00722 0.00107 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.59297 -0.49201 -0.49201 -0.45499 -0.45499 1 1 N 1S -0.04419 0.00000 0.00000 0.00000 0.00000 2 2S 0.10676 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.06898 0.00000 -0.02984 4 2PY 0.00000 -0.06898 0.00000 -0.02984 0.00000 5 2PZ 0.34583 0.00000 0.00000 0.00000 0.00000 6 3S 0.10377 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02349 0.00000 0.06870 8 3PY 0.00000 0.02349 0.00000 0.06870 0.00000 9 3PZ 0.18353 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01311 0.03462 0.00000 0.01122 0.00000 11 4YY 0.01311 -0.03462 0.00000 -0.01122 0.00000 12 4ZZ -0.03834 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03997 0.00000 0.01296 14 4XZ 0.00000 0.00000 -0.01049 0.00000 0.02330 15 4YZ 0.00000 -0.01049 0.00000 0.02330 0.00000 16 2 F 1S -0.00495 -0.00370 0.00000 0.00046 0.00000 17 2S 0.00526 -0.00935 0.00000 -0.00295 0.00000 18 2PX 0.00000 0.00000 0.43619 0.00000 0.23037 19 2PY 0.12012 0.09049 0.00000 0.31691 0.00000 20 2PZ 0.26758 -0.31321 0.00000 0.40948 0.00000 21 3S 0.03245 0.03202 0.00000 -0.02453 0.00000 22 3PX 0.00000 0.00000 0.29939 0.00000 0.14594 23 3PY 0.06857 0.05439 0.00000 0.22602 0.00000 24 3PZ 0.17023 -0.21309 0.00000 0.26773 0.00000 25 4XX -0.00080 -0.00183 0.00000 0.00428 0.00000 26 4YY -0.01113 -0.00962 0.00000 -0.01821 0.00000 27 4ZZ 0.00552 -0.01169 0.00000 0.00786 0.00000 28 4XY 0.00000 0.00000 -0.01642 0.00000 -0.00467 29 4XZ 0.00000 0.00000 0.00115 0.00000 0.00381 30 4YZ -0.01636 0.01171 0.00000 -0.00950 0.00000 31 3 F 1S -0.00495 0.00185 -0.00320 -0.00023 0.00040 32 2S 0.00526 0.00467 -0.00810 0.00148 -0.00256 33 2PX 0.10403 0.14969 0.17691 -0.03747 0.29527 34 2PY -0.06006 0.34976 0.14969 0.25200 -0.03747 35 2PZ 0.26758 0.15661 -0.27125 -0.20474 0.35462 36 3S 0.03245 -0.01601 0.02773 0.01226 -0.02124 37 3PX 0.05939 0.10609 0.11564 -0.03468 0.20600 38 3PY -0.03429 0.23814 0.10609 0.16596 -0.03468 39 3PZ 0.17023 0.10655 -0.18455 -0.13386 0.23186 40 4XX -0.00855 -0.00683 -0.01280 0.00326 -0.01265 41 4YY -0.00338 0.01255 0.00289 0.00370 0.00059 42 4ZZ 0.00552 0.00584 -0.01012 -0.00393 0.00681 43 4XY 0.00516 -0.00906 -0.00073 -0.00765 0.00857 44 4XZ -0.01417 -0.00457 0.00907 0.00576 -0.00617 45 4YZ 0.00818 0.00379 -0.00457 0.00048 0.00576 46 4 F 1S -0.00495 0.00185 0.00320 -0.00023 -0.00040 47 2S 0.00526 0.00467 0.00810 0.00148 0.00256 48 2PX -0.10403 -0.14969 0.17691 0.03747 0.29527 49 2PY -0.06006 0.34976 -0.14969 0.25200 0.03747 50 2PZ 0.26758 0.15661 0.27125 -0.20474 -0.35462 51 3S 0.03245 -0.01601 -0.02773 0.01226 0.02124 52 3PX -0.05939 -0.10609 0.11564 0.03468 0.20600 53 3PY -0.03429 0.23814 -0.10609 0.16596 0.03468 54 3PZ 0.17023 0.10655 0.18455 -0.13386 -0.23186 55 4XX -0.00855 -0.00683 0.01280 0.00326 0.01265 56 4YY -0.00338 0.01255 -0.00289 0.00370 -0.00059 57 4ZZ 0.00552 0.00584 0.01012 -0.00393 -0.00681 58 4XY -0.00516 0.00906 -0.00073 0.00765 0.00857 59 4XZ 0.01417 0.00457 0.00907 -0.00576 -0.00617 60 4YZ 0.00818 0.00379 0.00457 0.00048 -0.00576 16 17 18 19 20 (A2)--O 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0.00127 -0.00063 -0.00241 0.00000 -0.00001 53 3PY -0.00309 -0.00611 -0.01128 0.00000 0.00005 54 3PZ 0.00000 0.00000 0.00000 0.00178 0.00000 55 4XX -0.00002 -0.00009 -0.00003 0.00000 0.00000 56 4YY -0.00021 -0.00001 0.00023 0.00000 0.00000 57 4ZZ -0.00004 -0.00007 -0.00005 0.00000 0.00000 58 4XY -0.00011 -0.00007 0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 26 27 28 29 30 26 4YY 0.00566 27 4ZZ 0.00014 0.00084 28 4XY 0.00000 0.00000 0.00136 29 4XZ 0.00000 0.00000 0.00000 0.00014 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 31 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY -0.00003 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00019 -0.00004 -0.00012 0.00000 0.00000 37 3PX 0.00031 0.00001 0.00004 0.00000 0.00000 38 3PY -0.00038 -0.00013 0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00004 40 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00004 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 49 2PY -0.00003 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00019 -0.00004 -0.00012 0.00000 0.00000 52 3PX 0.00031 0.00001 0.00004 0.00000 0.00000 53 3PY -0.00038 -0.00013 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00004 55 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00004 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 31 32 33 34 35 31 3 F 1S 2.08716 32 2S -0.05236 0.56606 33 2PX 0.00000 0.00000 0.68515 34 2PY 0.00000 0.00000 0.00000 0.82491 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.89989 36 3S -0.04172 0.45209 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.21849 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.27159 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.30182 40 4XX -0.00050 0.00635 0.00000 0.00000 0.00000 41 4YY -0.00044 0.00387 0.00000 0.00000 0.00000 42 4ZZ -0.00040 0.00198 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00004 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 0.00022 -0.00052 0.00000 0.00000 52 3PX 0.00001 -0.00041 -0.00459 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 55 4XX 0.00000 -0.00001 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.68506 37 3PX 0.00000 0.28358 38 3PY 0.00000 0.00000 0.36022 39 3PZ 0.00000 0.00000 0.00000 0.40830 40 4XX 0.00360 0.00000 0.00000 0.00000 0.00413 41 4YY 0.00344 0.00000 0.00000 0.00000 0.00020 42 4ZZ 0.00041 0.00000 0.00000 0.00000 0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000 47 2S 0.00022 -0.00041 0.00000 0.00000 -0.00001 48 2PX -0.00052 -0.00459 0.00000 0.00000 0.00002 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00015 0.00000 51 3S 0.00405 -0.00182 0.00000 0.00000 -0.00035 52 3PX -0.00182 -0.02087 0.00000 0.00000 0.00016 53 3PY 0.00000 0.00000 0.00044 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00178 0.00000 55 4XX -0.00035 0.00016 0.00000 0.00000 0.00010 56 4YY 0.00001 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00012 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00009 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 41 42 43 44 45 41 4YY 0.00144 42 4ZZ 0.00012 0.00084 43 4XY 0.00000 0.00000 0.00162 44 4XZ 0.00000 0.00000 0.00000 0.00120 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00004 0.00000 0.00000 0.00000 52 3PX -0.00007 -0.00012 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08716 47 2S -0.05236 0.56606 48 2PX 0.00000 0.00000 0.68515 49 2PY 0.00000 0.00000 0.00000 0.82491 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.89989 51 3S -0.04172 0.45209 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.21849 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27159 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.30182 55 4XX -0.00050 0.00635 0.00000 0.00000 0.00000 56 4YY -0.00044 0.00387 0.00000 0.00000 0.00000 57 4ZZ -0.00040 0.00198 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 0.68506 52 3PX 0.00000 0.28358 53 3PY 0.00000 0.00000 0.36022 54 3PZ 0.00000 0.00000 0.00000 0.40830 55 4XX 0.00360 0.00000 0.00000 0.00000 0.00413 56 4YY 0.00344 0.00000 0.00000 0.00000 0.00020 57 4ZZ 0.00041 0.00000 0.00000 0.00000 0.00014 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 0.00144 57 4ZZ 0.00012 0.00084 58 4XY 0.00000 0.00000 0.00162 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 N 1S 1.99238 2 2S 0.88368 3 2PX 0.58198 4 2PY 0.58198 5 2PZ 1.04519 6 3S 0.61928 7 3PX 0.11955 8 3PY 0.11955 9 3PZ 0.37622 10 4XX 0.02187 11 4YY 0.02187 12 4ZZ -0.01839 13 4XY 0.03971 14 4XZ 0.02600 15 4YZ 0.02600 16 2 F 1S 1.99348 17 2S 0.96283 18 2PX 1.20456 19 2PY 0.88378 20 2PZ 1.20709 21 3S 0.96279 22 3PX 0.71224 23 3PY 0.50651 24 3PZ 0.68651 25 4XX 0.00666 26 4YY 0.03970 27 4ZZ 0.00759 28 4XY 0.00455 29 4XZ 0.00056 30 4YZ 0.00885 31 3 F 1S 1.99348 32 2S 0.96283 33 2PX 0.96398 34 2PY 1.12437 35 2PZ 1.20709 36 3S 0.96279 37 3PX 0.55794 38 3PY 0.66080 39 3PZ 0.68651 40 4XX 0.02957 41 4YY 0.01305 42 4ZZ 0.00759 43 4XY 0.00829 44 4XZ 0.00678 45 4YZ 0.00263 46 4 F 1S 1.99348 47 2S 0.96283 48 2PX 0.96398 49 2PY 1.12437 50 2PZ 1.20709 51 3S 0.96279 52 3PX 0.55794 53 3PY 0.66080 54 3PZ 0.68651 55 4XX 0.02957 56 4YY 0.01305 57 4ZZ 0.00759 58 4XY 0.00829 59 4XZ 0.00678 60 4YZ 0.00263 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.141529 0.098448 0.098448 0.098448 2 F 0.098448 9.147380 -0.029060 -0.029060 3 F 0.098448 -0.029060 9.147380 -0.029060 4 F 0.098448 -0.029060 -0.029060 9.147380 Mulliken charges: 1 1 N 0.563127 2 F -0.187709 3 F -0.187709 4 F -0.187709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.563127 2 F -0.187709 3 F -0.187709 4 F -0.187709 Electronic spatial extent (au): = 191.8915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4735 Tot= 0.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2617 YY= -19.2617 ZZ= -19.7454 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1612 YY= 0.1612 ZZ= -0.3225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2440 ZZZ= -3.0868 XYY= 0.0000 XXY= 0.2440 XXZ= -0.5404 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5404 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.1275 YYYY= -71.1275 ZZZZ= -17.4812 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2893 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.7092 XXZZ= -14.6697 YYZZ= -14.6697 XXYZ= 0.2893 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.375072994199D+02 E-N=-1.116785771824D+03 KE= 3.521723774575D+02 Symmetry A' KE= 2.438647655225D+02 Symmetry A" KE= 1.083076119350D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.770772 37.083506 2 (E)--O -24.770772 37.083506 3 (A1)--O -24.770770 37.086906 4 (A1)--O -14.591423 21.972336 5 (A1)--O -1.408836 3.116272 6 (E)--O -1.268984 3.818418 7 (E)--O -1.268984 3.818418 8 (A1)--O -0.806478 3.571382 9 (E)--O -0.648969 2.990671 10 (E)--O -0.648969 2.990671 11 (A1)--O -0.592970 2.419639 12 (E)--O -0.492008 3.221041 13 (E)--O -0.492008 3.221041 14 (E)--O -0.454988 3.440332 15 (E)--O -0.454988 3.440332 16 (A2)--O -0.432993 3.599838 17 (A1)--O -0.280560 3.211880 18 (A1)--V 0.076555 4.839545 19 (E)--V 0.132121 3.893344 20 (E)--V 0.132121 3.893344 21 (E)--V 0.580163 2.276443 22 (E)--V 0.580163 2.276443 23 (A1)--V 0.604283 2.210124 24 (A1)--V 0.644196 2.235487 25 (E)--V 1.038671 3.591733 26 (E)--V 1.038671 3.591733 27 (E)--V 1.051494 4.088041 28 (E)--V 1.051494 4.088041 29 (A1)--V 1.065319 3.663830 30 (A1)--V 1.250867 4.109766 31 (A2)--V 1.300410 4.356687 32 (E)--V 1.302501 4.088807 33 (E)--V 1.302501 4.088807 34 (E)--V 1.356040 2.652146 35 (E)--V 1.356040 2.652146 36 (A1)--V 1.447525 3.019839 37 (E)--V 1.589604 3.312825 38 (E)--V 1.589604 3.312825 39 (A1)--V 1.796236 3.038213 40 (E)--V 1.813470 2.911134 41 (E)--V 1.813470 2.911134 42 (A2)--V 1.814342 2.862366 43 (E)--V 1.861344 3.063888 44 (E)--V 1.861344 3.063888 45 (E)--V 2.045616 3.968354 46 (E)--V 2.045616 3.968354 47 (A2)--V 2.081523 3.541010 48 (A1)--V 2.213462 3.672963 49 (E)--V 2.355338 4.552662 50 (E)--V 2.355338 4.552662 51 (A1)--V 2.609676 4.140488 52 (E)--V 2.731450 4.479382 53 (E)--V 2.731450 4.479382 54 (E)--V 2.943425 5.389121 55 (E)--V 2.943425 5.389121 56 (A1)--V 2.993438 7.538958 57 (A1)--V 3.697910 7.986938 58 (E)--V 4.095486 11.429587 59 (E)--V 4.095486 11.429587 60 (A1)--V 4.722696 12.825838 Total kinetic energy from orbitals= 3.521723774575D+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: nf3_opt Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.51167 2 N 1 S Val( 2S) 1.40812 -0.65598 3 N 1 S Ryd( 3S) 0.01574 1.35222 4 N 1 S Ryd( 4S) 0.00045 3.90027 5 N 1 px Val( 2p) 0.70232 -0.23160 6 N 1 px Ryd( 3p) 0.01143 0.71841 7 N 1 py Val( 2p) 0.70232 -0.23160 8 N 1 py Ryd( 3p) 0.01143 0.71841 9 N 1 pz Val( 2p) 1.49244 -0.31849 10 N 1 pz Ryd( 3p) 0.00581 0.69024 11 N 1 dxy Ryd( 3d) 0.00399 2.28832 12 N 1 dxz Ryd( 3d) 0.00387 2.20209 13 N 1 dyz Ryd( 3d) 0.00387 2.20209 14 N 1 dx2y2 Ryd( 3d) 0.00399 2.28832 15 N 1 dz2 Ryd( 3d) 0.00262 2.28569 16 F 2 S Cor( 1S) 1.99994 -24.55174 17 F 2 S Val( 2S) 1.86351 -1.30431 18 F 2 S Ryd( 3S) 0.00220 1.64491 19 F 2 S Ryd( 4S) 0.00033 3.26377 20 F 2 px Val( 2p) 1.93295 -0.45987 21 F 2 px Ryd( 3p) 0.00022 1.25740 22 F 2 py Val( 2p) 1.48411 -0.45508 23 F 2 py Ryd( 3p) 0.00057 1.57809 24 F 2 pz Val( 2p) 1.91988 -0.45782 25 F 2 pz Ryd( 3p) 0.00081 1.28000 26 F 2 dxy Ryd( 3d) 0.00178 2.01418 27 F 2 dxz Ryd( 3d) 0.00013 1.89662 28 F 2 dyz Ryd( 3d) 0.00169 2.21748 29 F 2 dx2y2 Ryd( 3d) 0.00157 2.50941 30 F 2 dz2 Ryd( 3d) 0.00083 1.98685 31 F 3 S Cor( 1S) 1.99994 -24.55174 32 F 3 S Val( 2S) 1.86351 -1.30431 33 F 3 S Ryd( 3S) 0.00220 1.64491 34 F 3 S Ryd( 4S) 0.00033 3.26377 35 F 3 px Val( 2p) 1.59632 -0.45627 36 F 3 px Ryd( 3p) 0.00049 1.49792 37 F 3 py Val( 2p) 1.82074 -0.45867 38 F 3 py Ryd( 3p) 0.00031 1.33757 39 F 3 pz Val( 2p) 1.91988 -0.45782 40 F 3 pz Ryd( 3p) 0.00081 1.28000 41 F 3 dxy Ryd( 3d) 0.00163 2.38560 42 F 3 dxz Ryd( 3d) 0.00130 2.13727 43 F 3 dyz Ryd( 3d) 0.00052 1.97684 44 F 3 dx2y2 Ryd( 3d) 0.00173 2.13798 45 F 3 dz2 Ryd( 3d) 0.00083 1.98685 46 F 4 S Cor( 1S) 1.99994 -24.55174 47 F 4 S Val( 2S) 1.86351 -1.30431 48 F 4 S Ryd( 3S) 0.00220 1.64491 49 F 4 S Ryd( 4S) 0.00033 3.26377 50 F 4 px Val( 2p) 1.59632 -0.45627 51 F 4 px Ryd( 3p) 0.00049 1.49792 52 F 4 py Val( 2p) 1.82074 -0.45867 53 F 4 py Ryd( 3p) 0.00031 1.33757 54 F 4 pz Val( 2p) 1.91988 -0.45782 55 F 4 pz Ryd( 3p) 0.00081 1.28000 56 F 4 dxy Ryd( 3d) 0.00163 2.38560 57 F 4 dxz Ryd( 3d) 0.00130 2.13727 58 F 4 dyz Ryd( 3d) 0.00052 1.97684 59 F 4 dx2y2 Ryd( 3d) 0.00173 2.13798 60 F 4 dz2 Ryd( 3d) 0.00083 1.98685 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.63162 1.99995 4.30520 0.06322 6.36838 F 2 -0.21054 1.99994 7.20046 0.01014 9.21054 F 3 -0.21054 1.99994 7.20046 0.01014 9.21054 F 4 -0.21054 1.99994 7.20046 0.01014 9.21054 ======================================================================= * Total * 0.00000 7.99978 25.90659 0.09364 34.00000 Natural Population -------------------------------------------------------- Core 7.99978 ( 99.9972% of 8) Valence 25.90659 ( 99.6407% of 26) Natural Minimal Basis 33.90636 ( 99.7246% of 34) Natural Rydberg Basis 0.09364 ( 0.2754% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.41)2p( 2.90)3S( 0.02)3p( 0.03)3d( 0.02) F 2 [core]2S( 1.86)2p( 5.34)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.34)3d( 0.01) F 4 [core]2S( 1.86)2p( 5.34)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 33.64299 0.35701 4 3 0 10 0 3 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99978 ( 99.997% of 8) Valence Lewis 25.64322 ( 98.628% of 26) ================== ============================ Total Lewis 33.64299 ( 98.950% of 34) ----------------------------------------------------- Valence non-Lewis 0.30251 ( 0.890% of 34) Rydberg non-Lewis 0.05450 ( 0.160% of 34) ================== ============================ Total non-Lewis 0.35701 ( 1.050% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99131) BD ( 1) N 1 - F 2 ( 35.76%) 0.5980* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 0.0000 0.0000 0.8117 0.0640 -0.3871 -0.0025 0.0000 0.0000 -0.0495 -0.0364 -0.0011 ( 64.24%) 0.8015* F 2 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 0.0000 0.0000 -0.8592 0.0096 0.2632 -0.0007 0.0000 0.0000 -0.0141 -0.0317 -0.0182 2. (1.99131) BD ( 1) N 1 - F 3 ( 35.76%) 0.5980* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 0.7029 0.0554 -0.4058 -0.0320 -0.3871 -0.0025 -0.0315 -0.0428 0.0247 0.0182 -0.0011 ( 64.24%) 0.8015* F 3 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 -0.7441 0.0083 0.4296 -0.0048 0.2632 -0.0007 -0.0275 -0.0122 0.0071 0.0158 -0.0182 3. (1.99131) BD ( 1) N 1 - F 4 ( 35.76%) 0.5980* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 -0.7029 -0.0554 -0.4058 -0.0320 -0.3871 -0.0025 0.0315 0.0428 0.0247 0.0182 -0.0011 ( 64.24%) 0.8015* F 4 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 0.7441 -0.0083 0.4296 -0.0048 0.2632 -0.0007 0.0275 0.0122 0.0071 0.0158 -0.0182 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99550) LP ( 1) N 1 s( 45.67%)p 1.19( 54.29%)d 0.00( 0.04%) 0.0000 0.6746 0.0405 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7353 -0.0475 0.0000 0.0000 0.0000 0.0000 -0.0193 9. (1.99545) LP ( 1) F 2 s( 74.50%)p 0.34( 25.50%)d 0.00( 0.01%) -0.0001 0.8631 0.0093 -0.0005 0.0000 0.0000 0.3174 -0.0039 -0.3927 -0.0001 0.0000 0.0000 0.0071 0.0007 -0.0019 10. (1.96123) LP ( 2) F 2 s( 6.47%)p14.44( 93.46%)d 0.01( 0.06%) -0.0001 0.2543 -0.0060 0.0007 0.0000 0.0000 0.3989 0.0038 0.8806 0.0032 0.0000 0.0000 -0.0212 0.0092 0.0106 11. (1.93459) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0280 0.0076 0.0000 0.0000 0.0000 12. (1.99545) LP ( 1) F 3 s( 74.50%)p 0.34( 25.50%)d 0.00( 0.01%) -0.0001 0.8631 0.0093 -0.0005 0.2748 -0.0034 -0.1587 0.0020 -0.3927 -0.0001 0.0006 0.0061 -0.0035 -0.0003 -0.0019 13. (1.96123) LP ( 2) F 3 s( 6.47%)p14.44( 93.46%)d 0.01( 0.06%) -0.0001 0.2543 -0.0060 0.0007 0.3454 0.0033 -0.1994 -0.0019 0.8806 0.0032 0.0079 -0.0183 0.0106 -0.0046 0.0106 14. (1.93459) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4998 0.0005 0.8657 0.0008 0.0000 0.0000 -0.0140 0.0038 0.0066 -0.0243 0.0000 15. (1.99545) LP ( 1) F 4 s( 74.50%)p 0.34( 25.50%)d 0.00( 0.01%) -0.0001 0.8631 0.0093 -0.0005 -0.2748 0.0034 -0.1587 0.0020 -0.3927 -0.0001 -0.0006 -0.0061 -0.0035 -0.0003 -0.0019 16. (1.96123) LP ( 2) F 4 s( 6.47%)p14.44( 93.46%)d 0.01( 0.06%) -0.0001 0.2543 -0.0060 0.0007 -0.3454 -0.0033 -0.1994 -0.0019 0.8806 0.0032 -0.0079 0.0183 0.0106 -0.0046 0.0106 17. (1.93459) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0005 0.8657 0.0008 0.0000 0.0000 0.0140 -0.0038 0.0066 -0.0243 0.0000 18. (0.01202) RY*( 1) N 1 s( 0.00%)p 1.00( 84.69%)d 0.18( 15.31%) 0.0000 0.0000 0.0000 0.0000 -0.0954 0.9153 0.0000 0.0000 0.0000 0.0000 -0.3770 -0.1048 0.0000 0.0000 0.0000 19. (0.01202) RY*( 2) N 1 s( 0.00%)p 1.00( 84.69%)d 0.18( 15.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0954 0.9153 0.0000 0.0000 0.0000 0.0000 -0.1048 -0.3770 0.0000 20. (0.00846) RY*( 3) N 1 s( 77.89%)p 0.07( 5.43%)d 0.21( 16.68%) 0.0000 0.0506 0.8811 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0700 0.2223 0.0000 0.0000 0.0000 0.0000 0.4084 21. (0.00319) RY*( 4) N 1 s( 0.00%)p 1.00( 6.20%)d15.13( 93.80%) 0.0000 0.0000 0.0000 0.0000 -0.0207 0.2482 0.0000 0.0000 0.0000 0.0000 0.7708 -0.5864 0.0000 0.0000 0.0000 22. (0.00319) RY*( 5) N 1 s( 0.00%)p 1.00( 6.20%)d15.13( 93.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 0.2482 0.0000 0.0000 0.0000 0.0000 -0.5864 0.7708 0.0000 23. (0.00183) RY*( 6) N 1 s( 25.14%)p 1.90( 47.66%)d 1.08( 27.20%) 0.0000 0.0188 0.0714 0.4960 0.0000 0.0000 0.0000 0.0000 0.0099 0.6903 0.0000 0.0000 0.0000 0.0000 -0.5215 24. (0.00089) RY*( 7) N 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 0.0000 0.0000 0.0000 0.0000 0.0476 0.3073 0.0000 0.0000 0.0000 0.0000 0.5116 0.8010 0.0000 0.0000 0.0000 25. (0.00089) RY*( 8) N 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 0.3073 0.0000 0.0000 0.0000 0.0000 0.8010 0.5116 0.0000 26. (0.00000) RY*( 9) N 1 s( 32.05%)p 1.47( 47.02%)d 0.65( 20.93%) 27. (0.00000) RY*(10) N 1 s( 64.20%)p 0.01( 0.64%)d 0.55( 35.16%) 28. (0.00250) RY*( 1) F 2 s( 48.29%)p 0.68( 32.69%)d 0.39( 19.01%) 0.0000 0.0037 0.6935 -0.0435 0.0000 0.0000 -0.0204 -0.3927 0.0045 -0.4151 0.0000 0.0000 -0.3737 -0.0102 0.2245 29. (0.00080) RY*( 2) F 2 s( 47.91%)p 1.04( 49.69%)d 0.05( 2.41%) 0.0000 0.0001 0.2815 0.6323 0.0000 0.0000 -0.0051 -0.2574 0.0036 0.6562 0.0000 0.0000 -0.0380 -0.1402 -0.0545 30. (0.00030) RY*( 3) F 2 s( 0.00%)p 1.00( 35.53%)d 1.81( 64.47%) 0.0000 0.0000 0.0000 0.0000 0.0215 -0.5957 0.0000 0.0000 0.0000 0.0000 0.7884 0.1520 0.0000 0.0000 0.0000 31. (0.00020) RY*( 4) F 2 s( 0.00%)p 1.00( 56.42%)d 0.77( 43.58%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.7509 0.0000 0.0000 0.0000 0.0000 0.6137 -0.2433 0.0000 0.0000 0.0000 32. (0.00010) RY*( 5) F 2 s( 2.69%)p 7.74( 20.82%)d28.43( 76.49%) 33. (0.00008) RY*( 6) F 2 s( 35.21%)p 0.20( 7.05%)d 1.64( 57.74%) 34. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 35. (0.00000) RY*( 8) F 2 s( 23.57%)p 1.08( 25.52%)d 2.16( 50.91%) 36. (0.00001) RY*( 9) F 2 s( 24.21%)p 0.22( 5.40%)d 2.91( 70.39%) 37. (0.00001) RY*(10) F 2 s( 18.06%)p 3.27( 59.11%)d 1.26( 22.83%) 38. (0.00250) RY*( 1) F 3 s( 48.29%)p 0.68( 32.69%)d 0.39( 19.01%) 0.0000 0.0037 0.6935 -0.0435 -0.0176 -0.3401 0.0102 0.1964 0.0045 -0.4151 -0.0088 -0.3236 0.1868 0.0051 0.2245 39. (0.00080) RY*( 2) F 3 s( 47.91%)p 1.04( 49.69%)d 0.05( 2.41%) 0.0000 0.0001 0.2815 0.6323 -0.0044 -0.2229 0.0025 0.1287 0.0036 0.6562 -0.1214 -0.0329 0.0190 0.0701 -0.0545 40. (0.00030) RY*( 3) F 3 s( 0.00%)p 1.00( 35.53%)d 1.81( 64.47%) 0.0000 0.0000 0.0000 0.0000 0.0108 -0.2978 0.0186 -0.5159 0.0000 0.0000 0.3942 0.0760 0.1317 0.6828 0.0000 41. (0.00020) RY*( 4) F 3 s( 0.00%)p 1.00( 56.42%)d 0.77( 43.58%) 0.0000 0.0000 0.0000 0.0000 0.0092 0.3755 0.0159 0.6503 0.0000 0.0000 0.3069 -0.1216 -0.2107 0.5315 0.0000 42. (0.00010) RY*( 5) F 3 s( 2.69%)p 7.74( 20.82%)d28.43( 76.49%) 43. (0.00008) RY*( 6) F 3 s( 35.21%)p 0.20( 7.05%)d 1.64( 57.74%) 44. (0.00000) RY*( 7) F 3 s( 39.18%)p 0.58( 22.71%)d 0.97( 38.11%) 45. (0.00000) RY*( 8) F 3 s( 0.81%)p11.68( 9.42%)d99.99( 89.77%) 46. (0.00000) RY*( 9) F 3 s( 21.17%)p 3.03( 64.26%)d 0.69( 14.57%) 47. (0.00001) RY*(10) F 3 s( 4.67%)p 0.38( 1.78%)d20.02( 93.55%) 48. (0.00250) RY*( 1) F 4 s( 48.29%)p 0.68( 32.69%)d 0.39( 19.01%) 0.0000 0.0037 0.6935 -0.0435 0.0176 0.3401 0.0102 0.1964 0.0045 -0.4151 0.0088 0.3236 0.1868 0.0051 0.2245 49. (0.00080) RY*( 2) F 4 s( 47.91%)p 1.04( 49.69%)d 0.05( 2.41%) 0.0000 0.0001 0.2815 0.6323 0.0044 0.2229 0.0025 0.1287 0.0036 0.6562 0.1214 0.0329 0.0190 0.0701 -0.0545 50. (0.00030) RY*( 3) F 4 s( 0.00%)p 1.00( 35.53%)d 1.81( 64.47%) 0.0000 0.0000 0.0000 0.0000 -0.0108 0.2978 0.0186 -0.5159 0.0000 0.0000 -0.3942 -0.0760 0.1317 0.6828 0.0000 51. (0.00020) RY*( 4) F 4 s( 0.00%)p 1.00( 56.42%)d 0.77( 43.58%) 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.3755 0.0159 0.6503 0.0000 0.0000 -0.3069 0.1216 -0.2107 0.5315 0.0000 52. (0.00010) RY*( 5) F 4 s( 2.69%)p 7.74( 20.82%)d28.43( 76.49%) 53. (0.00008) RY*( 6) F 4 s( 35.21%)p 0.20( 7.05%)d 1.64( 57.74%) 54. (0.00000) RY*( 7) F 4 s( 39.18%)p 0.58( 22.71%)d 0.97( 38.11%) 55. (0.00000) RY*( 8) F 4 s( 0.81%)p11.68( 9.42%)d99.99( 89.77%) 56. (0.00000) RY*( 9) F 4 s( 21.17%)p 3.03( 64.26%)d 0.69( 14.57%) 57. (0.00001) RY*(10) F 4 s( 4.67%)p 0.38( 1.78%)d20.02( 93.55%) 58. (0.10084) BD*( 1) N 1 - F 2 ( 64.24%) 0.8015* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 0.0000 0.0000 0.8117 0.0640 -0.3871 -0.0025 0.0000 0.0000 -0.0495 -0.0364 -0.0011 ( 35.76%) -0.5980* F 2 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 0.0000 0.0000 -0.8592 0.0096 0.2632 -0.0007 0.0000 0.0000 -0.0141 -0.0317 -0.0182 59. (0.10084) BD*( 1) N 1 - F 3 ( 64.24%) 0.8015* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 0.7029 0.0554 -0.4058 -0.0320 -0.3871 -0.0025 -0.0315 -0.0428 0.0247 0.0182 -0.0011 ( 35.76%) -0.5980* F 3 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 -0.7441 0.0083 0.4296 -0.0048 0.2632 -0.0007 -0.0275 -0.0122 0.0071 0.0158 -0.0182 60. (0.10084) BD*( 1) N 1 - F 4 ( 64.24%) 0.8015* N 1 s( 18.35%)p 4.43( 81.27%)d 0.02( 0.38%) 0.0000 0.4250 -0.0540 0.0017 -0.7029 -0.0554 -0.4058 -0.0320 -0.3871 -0.0025 0.0315 0.0428 0.0247 0.0182 -0.0011 ( 35.76%) -0.5980* F 4 s( 19.09%)p 4.23( 80.75%)d 0.01( 0.15%) 0.0000 0.4361 -0.0266 -0.0014 0.7441 -0.0083 0.4296 -0.0048 0.2632 -0.0007 0.0275 0.0122 0.0071 0.0158 -0.0182 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 - F 2 109.5 90.0 114.0 90.0 4.5 72.8 270.0 2.3 2. BD ( 1) N 1 - F 3 109.5 330.0 114.0 330.0 4.5 72.8 150.0 2.3 3. BD ( 1) N 1 - F 4 109.5 210.0 114.0 210.0 4.5 72.8 30.0 2.3 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 141.4 90.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 24.5 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 141.4 330.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 24.5 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 15. LP ( 1) F 4 -- -- 141.4 210.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 24.5 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 58. BD*( 1) N 1 - F 2 109.5 90.0 114.0 90.0 4.5 72.8 270.0 2.3 59. BD*( 1) N 1 - F 3 109.5 330.0 114.0 330.0 4.5 72.8 150.0 2.3 60. BD*( 1) N 1 - F 4 109.5 210.0 114.0 210.0 4.5 72.8 30.0 2.3 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 - F 2 / 19. RY*( 2) N 1 0.68 2.01 0.033 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.72 1.19 0.041 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.72 1.19 0.041 2. BD ( 1) N 1 - F 3 / 18. RY*( 1) N 1 0.51 2.01 0.029 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.72 1.19 0.041 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.72 1.19 0.041 3. BD ( 1) N 1 - F 4 / 18. RY*( 1) N 1 0.51 2.01 0.029 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.72 1.19 0.041 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.72 1.19 0.041 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.85 25.52 0.195 6. CR ( 1) F 3 / 18. RY*( 1) N 1 1.39 25.52 0.169 7. CR ( 1) F 4 / 18. RY*( 1) N 1 1.39 25.52 0.169 8. LP ( 1) N 1 / 28. RY*( 1) F 2 2.01 2.37 0.062 8. LP ( 1) N 1 / 38. RY*( 1) F 3 2.01 2.37 0.062 8. LP ( 1) N 1 / 48. RY*( 1) F 4 2.01 2.37 0.062 9. LP ( 1) F 2 / 19. RY*( 2) N 1 3.55 2.07 0.077 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.11 2.37 0.046 9. LP ( 1) F 2 / 23. RY*( 6) N 1 0.68 2.97 0.040 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.58 1.78 0.029 10. LP ( 2) F 2 / 22. RY*( 5) N 1 1.51 2.55 0.056 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.91 0.66 0.052 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.91 0.66 0.052 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.54 1.43 0.042 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.60 2.50 0.057 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 11.19 0.61 0.074 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 11.19 0.61 0.074 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.66 2.07 0.066 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.89 2.07 0.038 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.11 2.37 0.046 12. LP ( 1) F 3 / 23. RY*( 6) N 1 0.68 2.97 0.040 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.58 1.78 0.029 13. LP ( 2) F 3 / 21. RY*( 4) N 1 1.13 2.55 0.048 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.91 0.66 0.052 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.91 0.66 0.052 14. LP ( 3) F 3 / 19. RY*( 2) N 1 1.15 1.43 0.037 14. LP ( 3) F 3 / 22. RY*( 5) N 1 1.20 2.50 0.050 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 11.19 0.61 0.074 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 11.19 0.61 0.074 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.66 2.07 0.066 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.89 2.07 0.038 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.11 2.37 0.046 15. LP ( 1) F 4 / 23. RY*( 6) N 1 0.68 2.97 0.040 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.58 1.78 0.029 16. LP ( 2) F 4 / 21. RY*( 4) N 1 1.13 2.55 0.048 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.91 0.66 0.052 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.91 0.66 0.052 17. LP ( 3) F 4 / 19. RY*( 2) N 1 1.15 1.43 0.037 17. LP ( 3) F 4 / 22. RY*( 5) N 1 1.20 2.50 0.050 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 11.19 0.61 0.074 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 11.19 0.61 0.074 58. BD*( 1) N 1 - F 2 / 19. RY*( 2) N 1 1.74 0.82 0.142 58. BD*( 1) N 1 - F 2 / 20. RY*( 3) N 1 0.80 1.12 0.115 58. BD*( 1) N 1 - F 2 / 25. RY*( 8) N 1 0.54 2.03 0.132 59. BD*( 1) N 1 - F 3 / 18. RY*( 1) N 1 1.31 0.82 0.123 59. BD*( 1) N 1 - F 3 / 20. RY*( 3) N 1 0.80 1.12 0.115 60. BD*( 1) N 1 - F 4 / 18. RY*( 1) N 1 1.31 0.82 0.123 60. BD*( 1) N 1 - F 4 / 20. RY*( 3) N 1 0.80 1.12 0.115 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99131 -1.04126 59(g),60(g),19(g) 2. BD ( 1) N 1 - F 3 1.99131 -1.04126 58(g),60(g),18(g) 3. BD ( 1) N 1 - F 4 1.99131 -1.04126 58(g),59(g),18(g) 4. CR ( 1) N 1 1.99995 -14.51162 5. CR ( 1) F 2 1.99994 -24.55228 19(v) 6. CR ( 1) F 3 1.99994 -24.55228 18(v) 7. CR ( 1) F 4 1.99994 -24.55228 18(v) 8. LP ( 1) N 1 1.99550 -0.49106 28(v),38(v),48(v) 9. LP ( 1) F 2 1.99545 -1.10312 19(v),20(v),23(v) 10. LP ( 2) F 2 1.96123 -0.51211 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.93459 -0.46062 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99545 -1.10312 18(v),20(v),19(v),23(v) 13. LP ( 2) F 3 1.96123 -0.51211 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.93459 -0.46062 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99545 -1.10312 18(v),20(v),19(v),23(v) 16. LP ( 2) F 4 1.96123 -0.51211 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.93459 -0.46062 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.01202 0.96989 19. RY*( 2) N 1 0.01202 0.96989 20. RY*( 3) N 1 0.00846 1.26650 21. RY*( 4) N 1 0.00319 2.03675 22. RY*( 5) N 1 0.00319 2.03675 23. RY*( 6) N 1 0.00183 1.86992 24. RY*( 7) N 1 0.00089 2.17984 25. RY*( 8) N 1 0.00089 2.17984 26. RY*( 9) N 1 0.00000 1.63346 27. RY*( 10) N 1 0.00000 3.44512 28. RY*( 1) F 2 0.00250 1.88024 29. RY*( 2) F 2 0.00080 1.93822 30. RY*( 3) F 2 0.00030 1.79098 31. RY*( 4) F 2 0.00020 1.51355 32. RY*( 5) F 2 0.00010 1.79806 33. RY*( 6) F 2 0.00008 2.03170 34. RY*( 7) F 2 0.00000 1.86441 35. RY*( 8) F 2 0.00000 2.27046 36. RY*( 9) F 2 0.00001 3.17035 37. RY*( 10) F 2 0.00001 1.38712 38. RY*( 1) F 3 0.00250 1.88024 39. RY*( 2) F 3 0.00080 1.93822 40. RY*( 3) F 3 0.00030 1.79098 41. RY*( 4) F 3 0.00020 1.51355 42. RY*( 5) F 3 0.00010 1.79806 43. RY*( 6) F 3 0.00008 2.03170 44. RY*( 7) F 3 0.00000 2.79274 45. RY*( 8) F 3 0.00000 1.86920 46. RY*( 9) F 3 0.00000 1.49547 47. RY*( 10) F 3 0.00001 2.53494 48. RY*( 1) F 4 0.00250 1.88024 49. RY*( 2) F 4 0.00080 1.93822 50. RY*( 3) F 4 0.00030 1.79098 51. RY*( 4) F 4 0.00020 1.51355 52. RY*( 5) F 4 0.00010 1.79806 53. RY*( 6) F 4 0.00008 2.03170 54. RY*( 7) F 4 0.00000 2.79274 55. RY*( 8) F 4 0.00000 1.86920 56. RY*( 9) F 4 0.00000 1.49547 57. RY*( 10) F 4 0.00001 2.53494 58. BD*( 1) N 1 - F 2 0.10084 0.14802 59(g),60(g),19(g),20(g) 25(g) 59. BD*( 1) N 1 - F 3 0.10084 0.14802 58(g),60(g),18(g),20(g) 60. BD*( 1) N 1 - F 4 0.10084 0.14802 58(g),59(g),18(g),20(g) ------------------------------- Total Lewis 33.64299 ( 98.9500%) Valence non-Lewis 0.30251 ( 0.8897%) Rydberg non-Lewis 0.05450 ( 0.1603%) ------------------------------- Total unit 1 34.00000 (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 0.000000000 0.000000000 -0.162250571 2 9 0.000000000 0.053649139 0.054083524 3 9 -0.046461517 -0.026824569 0.054083524 4 9 0.046461517 -0.026824570 0.054083524 ------------------------------------------------------------------- Cartesian Forces: Max 0.162250571 RMS 0.060370399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068608735 RMS 0.055747193 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 0.67193 R2 0.00000 0.67193 R3 0.00000 0.00000 0.67193 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02353 ITU= 0 Eigenvalues --- 0.09321 0.25000 0.25000 0.67193 0.67193 Eigenvalues --- 0.67193 RFO step: Lambda=-6.14337320D-02 EMin= 9.32128198D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.10125895 RMS(Int)= 0.05674659 Iteration 2 RMS(Cart)= 0.05131132 RMS(Int)= 0.02210961 Iteration 3 RMS(Cart)= 0.00283086 RMS(Int)= 0.02195501 Iteration 4 RMS(Cart)= 0.00014744 RMS(Int)= 0.02195475 Iteration 5 RMS(Cart)= 0.00000730 RMS(Int)= 0.02195475 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.02195475 ClnCor: largest displacement from symmetrization is 1.72D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.06861 0.00000 0.08089 0.08590 2.54254 R2 2.45664 0.06861 0.00000 0.08089 0.08590 2.54254 R3 2.45664 0.06861 0.00000 0.08089 0.08590 2.54254 A1 1.91063 -0.00626 0.00000 -0.11129 -0.16720 1.74344 A2 1.91063 -0.04379 0.00000 -0.16854 -0.16720 1.74344 A3 1.91063 -0.04379 0.00000 -0.16854 -0.16720 1.74344 D1 2.09440 -0.06130 0.00000 -0.34272 -0.31467 1.77973 Item Value Threshold Converged? Maximum Force 0.068609 0.000450 NO RMS Force 0.055747 0.000300 NO Maximum Displacement 0.277790 0.001800 NO RMS Displacement 0.129380 0.001200 NO Predicted change in Energy=-3.357514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.491118 2 9 0 0.000000 1.189179 0.138248 3 9 0 -1.029860 -0.594590 0.138248 4 9 0 1.029860 -0.594590 0.138248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.345455 0.000000 3 F 1.345455 2.059719 0.000000 4 F 1.345455 2.059719 2.059719 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.499790 2 9 0 0.000000 1.189179 -0.129575 3 9 0 1.029860 -0.594590 -0.129575 4 9 0 -1.029860 -0.594590 -0.129575 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2927568 11.2927568 6.2702379 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.7659407591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.72D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "H:\Molecular modelling 2\nf3_dlk18.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2593745. 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) = -354.065978116 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0059 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 0.000000000 0.000000000 -0.013588023 2 9 0.000000000 0.039970240 0.004529341 3 9 -0.034615243 -0.019985120 0.004529341 4 9 0.034615243 -0.019985120 0.004529341 ------------------------------------------------------------------- Cartesian Forces: Max 0.039970240 RMS 0.020491948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037446368 RMS 0.029211931 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= -2.43D-02 DEPred=-3.36D-02 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3584D+00 Trust test= 7.23D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60103 R2 -0.07090 0.60103 R3 -0.07090 -0.07090 0.60103 A1 0.05527 0.05527 0.05527 0.20807 A2 0.02686 0.02686 0.02686 -0.02817 0.28487 A3 0.02686 0.02686 0.02686 -0.02817 0.03487 D1 -0.03158 -0.03158 -0.03158 0.01261 0.08681 A3 D1 A3 0.28487 D1 0.08681 0.13381 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16736 0.25000 0.35186 0.48116 0.67193 Eigenvalues --- 0.67193 RFO step: Lambda=-1.17951279D-02 EMin= 1.67362694D-01 Quartic linear search produced a step of -0.10017. Iteration 1 RMS(Cart)= 0.07259110 RMS(Int)= 0.00162550 Iteration 2 RMS(Cart)= 0.00143002 RMS(Int)= 0.00064573 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00064573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064573 ClnCor: largest displacement from symmetrization is 1.29D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54254 0.03745 -0.00860 0.08323 0.07141 2.61395 R2 2.54254 0.03745 -0.00860 0.08323 0.07141 2.61395 R3 2.54254 0.03745 -0.00860 0.08323 0.07141 2.61395 A1 1.74344 0.00884 0.01675 0.01509 0.04287 1.78631 A2 1.74344 0.02535 0.01675 0.03271 0.04287 1.78631 A3 1.74344 0.02535 0.01675 0.03271 0.04287 1.78631 D1 1.77973 0.02008 0.03152 0.02974 0.06656 1.84629 Item Value Threshold Converged? Maximum Force 0.037446 0.000450 NO RMS Force 0.029212 0.000300 NO Maximum Displacement 0.104220 0.001800 NO RMS Displacement 0.069991 0.001200 NO Predicted change in Energy=-6.344573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.471724 2 9 0 0.000000 1.244331 0.132433 3 9 0 -1.077622 -0.622165 0.132433 4 9 0 1.077622 -0.622165 0.132433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383244 0.000000 3 F 1.383244 2.155244 0.000000 4 F 1.383244 2.155244 2.155244 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.479771 2 9 0 0.000000 1.244331 -0.124385 3 9 0 1.077622 -0.622165 -0.124385 4 9 0 -1.077622 -0.622165 -0.124385 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4790379 10.4790379 5.7267379 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9681252510 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.13D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "H:\Molecular modelling 2\nf3_dlk18.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2593745. 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) = -354.071247521 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.005805248 2 9 0.000000000 -0.001203712 0.001935083 3 9 0.001042445 0.000601856 0.001935083 4 9 -0.001042445 0.000601856 0.001935083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805248 RMS 0.002026518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894894 RMS 0.002512908 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= -5.27D-03 DEPred=-6.34D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7665D-01 Trust test= 8.31D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.59937 R2 -0.07257 0.59937 R3 -0.07257 -0.07257 0.59937 A1 0.01522 0.01522 0.01522 0.18755 A2 0.04028 0.04028 0.04028 -0.03519 0.29901 A3 0.04028 0.04028 0.04028 -0.03519 0.04901 D1 0.01714 0.01714 0.01714 0.02599 0.10824 A3 D1 A3 0.29901 D1 0.10824 0.14305 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16963 0.25000 0.33690 0.54383 0.67193 Eigenvalues --- 0.67193 RFO step: Lambda=-8.26673854D-05 EMin= 1.69632096D-01 Quartic linear search produced a step of -0.06281. Iteration 1 RMS(Cart)= 0.00721923 RMS(Int)= 0.00005080 Iteration 2 RMS(Cart)= 0.00004707 RMS(Int)= 0.00001992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001992 ClnCor: largest displacement from symmetrization is 3.59D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 -0.00024 -0.00449 0.00553 0.00113 2.61508 R2 2.61395 -0.00024 -0.00449 0.00553 0.00113 2.61508 R3 2.61395 -0.00024 -0.00449 0.00553 0.00113 2.61508 A1 1.78631 -0.00118 -0.00269 -0.00552 -0.00845 1.77786 A2 1.78631 -0.00389 -0.00269 -0.00596 -0.00845 1.77786 A3 1.78631 -0.00389 -0.00269 -0.00596 -0.00845 1.77786 D1 1.84629 -0.00351 -0.00418 -0.00933 -0.01373 1.83256 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.012679 0.001800 NO RMS Displacement 0.007179 0.001200 NO Predicted change in Energy=-5.767290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.478433 2 9 0 0.000000 1.240623 0.134652 3 9 0 -1.074411 -0.620311 0.134652 4 9 0 1.074411 -0.620311 0.134652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383842 0.000000 3 F 1.383842 2.148821 0.000000 4 F 1.383842 2.148821 2.148821 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.486862 2 9 0 0.000000 1.240623 -0.126223 3 9 0 1.074411 -0.620311 -0.126223 4 9 0 -1.074411 -0.620311 -0.126223 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5096342 10.5096342 5.7610208 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1152070978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "H:\Molecular modelling 2\nf3_dlk18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. 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) = -354.071310661 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000198961 2 9 0.000000000 0.000027353 0.000066320 3 9 -0.000023688 -0.000013676 0.000066320 4 9 0.000023688 -0.000013676 0.000066320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198961 RMS 0.000067716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081980 RMS 0.000063232 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.31D-05 DEPred=-5.77D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0499D-02 Trust test= 1.09D+00 RLast= 2.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.59738 R2 -0.07455 0.59738 R3 -0.07455 -0.07455 0.59738 A1 0.01798 0.01798 0.01798 0.18678 A2 0.03288 0.03288 0.03288 -0.03732 0.29786 A3 0.03288 0.03288 0.03288 -0.03732 0.04786 D1 0.00656 0.00656 0.00656 0.01935 0.09595 A3 D1 A3 0.29786 D1 0.09595 0.12181 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15987 0.25000 0.34765 0.50984 0.67193 Eigenvalues --- 0.67193 RFO step: Lambda=-2.46832900D-08 EMin= 1.59872620D-01 Quartic linear search produced a step of 0.02283. Iteration 1 RMS(Cart)= 0.00015445 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 1.51D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00005 0.00003 0.00014 0.00017 2.61525 R2 2.61508 0.00005 0.00003 0.00014 0.00017 2.61525 R3 2.61508 0.00005 0.00003 0.00014 0.00017 2.61525 A1 1.77786 -0.00003 -0.00019 0.00001 -0.00020 1.77766 A2 1.77786 -0.00008 -0.00019 -0.00002 -0.00020 1.77766 A3 1.77786 -0.00008 -0.00019 -0.00002 -0.00020 1.77766 D1 1.83256 -0.00007 -0.00031 0.00000 -0.00032 1.83224 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.428922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3838 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 101.8637 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.8637 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 101.8637 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 104.9982 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.478433 2 9 0 0.000000 1.240623 0.134652 3 9 0 -1.074411 -0.620311 0.134652 4 9 0 1.074411 -0.620311 0.134652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383842 0.000000 3 F 1.383842 2.148821 0.000000 4 F 1.383842 2.148821 2.148821 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.486862 2 9 0 0.000000 1.240623 -0.126223 3 9 0 1.074411 -0.620311 -0.126223 4 9 0 -1.074411 -0.620311 -0.126223 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5096342 10.5096342 5.7610208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76574 -24.76574 -24.76574 -14.62703 -1.35879 Alpha occ. eigenvalues -- -1.23351 -1.23351 -0.81871 -0.61990 -0.61990 Alpha occ. eigenvalues -- -0.57105 -0.47942 -0.47942 -0.43598 -0.43598 Alpha occ. eigenvalues -- -0.42230 -0.35142 Alpha virt. eigenvalues -- 0.01976 0.01976 0.02266 0.58305 0.58305 Alpha virt. eigenvalues -- 0.61690 0.66963 1.01711 1.01711 1.04366 Alpha virt. eigenvalues -- 1.04366 1.05581 1.22733 1.30392 1.31073 Alpha virt. eigenvalues -- 1.31073 1.35993 1.35993 1.41561 1.53156 Alpha virt. eigenvalues -- 1.53156 1.75696 1.81597 1.82056 1.82056 Alpha virt. eigenvalues -- 1.84345 1.84345 2.07358 2.07358 2.08569 Alpha virt. eigenvalues -- 2.10588 2.10588 2.12836 2.57344 2.57344 Alpha virt. eigenvalues -- 2.61056 2.94683 2.94683 2.99530 3.54808 Alpha virt. eigenvalues -- 3.96278 3.96278 5.04325 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76574 -24.76574 -24.76574 -14.62703 -1.35879 1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10497 2 2S 0.00000 0.00000 -0.00034 0.03360 0.24427 3 2PX 0.00051 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00051 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09735 6 3S 0.00000 0.00000 0.00194 0.00191 0.06198 7 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00139 0.00123 0.01090 10 4XX 0.00000 -0.00024 0.00040 -0.00738 0.00266 11 4YY 0.00000 0.00024 0.00040 -0.00738 0.00266 12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00091 13 4XY -0.00028 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.81082 0.57344 -0.00002 -0.11105 17 2S 0.00000 0.01613 0.01210 0.00018 0.24486 18 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00051 -0.00043 -0.00018 -0.06844 20 2PZ 0.00000 0.00025 0.00017 0.00012 0.02530 21 3S 0.00000 0.01180 0.00599 0.00005 0.23333 22 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 0.00100 -0.00005 -0.04895 24 3PZ 0.00000 -0.00019 -0.00018 -0.00017 0.01582 25 4XX 0.00000 -0.00639 -0.00412 0.00012 0.00057 26 4YY 0.00000 -0.00661 -0.00453 -0.00015 0.02188 27 4ZZ 0.00000 -0.00650 -0.00412 0.00006 0.00319 28 4XY 0.00011 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00015 0.00012 0.00014 -0.00941 31 3 F 1S 0.70219 -0.40541 0.57344 -0.00002 -0.11105 32 2S 0.01397 -0.00807 0.01210 0.00018 0.24486 33 2PX -0.00038 0.00023 -0.00038 -0.00015 -0.05927 34 2PY 0.00023 -0.00012 0.00022 0.00009 0.03422 35 2PZ 0.00022 -0.00013 0.00017 0.00012 0.02530 36 3S 0.01022 -0.00590 0.00599 0.00005 0.23333 37 3PX 0.00011 -0.00015 0.00086 -0.00004 -0.04240 38 3PY -0.00015 -0.00007 -0.00050 0.00003 0.02448 39 3PZ -0.00017 0.00010 -0.00018 -0.00017 0.01582 40 4XX -0.00564 0.00335 -0.00443 -0.00008 0.01656 41 4YY -0.00562 0.00315 -0.00422 0.00005 0.00590 42 4ZZ -0.00562 0.00325 -0.00412 0.00006 0.00319 43 4XY 0.00012 -0.00001 0.00021 0.00013 -0.01066 44 4XZ 0.00012 -0.00006 0.00011 0.00012 -0.00815 45 4YZ -0.00006 0.00005 -0.00006 -0.00007 0.00471 46 4 F 1S -0.70219 -0.40541 0.57344 -0.00002 -0.11105 47 2S -0.01397 -0.00807 0.01210 0.00018 0.24486 48 2PX -0.00038 -0.00023 0.00038 0.00015 0.05927 49 2PY -0.00023 -0.00012 0.00022 0.00009 0.03422 50 2PZ -0.00022 -0.00013 0.00017 0.00012 0.02530 51 3S -0.01022 -0.00590 0.00599 0.00005 0.23333 52 3PX 0.00011 0.00015 -0.00086 0.00004 0.04240 53 3PY 0.00015 -0.00007 -0.00050 0.00003 0.02448 54 3PZ 0.00017 0.00010 -0.00018 -0.00017 0.01582 55 4XX 0.00564 0.00335 -0.00443 -0.00008 0.01656 56 4YY 0.00562 0.00315 -0.00422 0.00005 0.00590 57 4ZZ 0.00562 0.00325 -0.00412 0.00006 0.00319 58 4XY 0.00012 0.00001 -0.00021 -0.00013 0.01066 59 4XZ 0.00012 0.00006 -0.00011 -0.00012 0.00815 60 4YZ 0.00006 0.00005 -0.00006 -0.00007 0.00471 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.23351 -1.23351 -0.81871 -0.61990 -0.61990 1 1 N 1S 0.00000 0.00000 -0.16412 0.00000 0.00000 2 2S 0.00000 0.00000 0.41007 0.00000 0.00000 3 2PX 0.13864 0.00000 0.00000 0.38353 0.00000 4 2PY 0.00000 0.13864 0.00000 0.00000 0.38353 5 2PZ 0.00000 0.00000 -0.06356 0.00000 0.00000 6 3S 0.00000 0.00000 0.33772 0.00000 0.00000 7 3PX 0.02019 0.00000 0.00000 0.13809 0.00000 8 3PY 0.00000 0.02019 0.00000 0.00000 0.13809 9 3PZ 0.00000 0.00000 -0.01748 0.00000 0.00000 10 4XX 0.00000 -0.01350 -0.00263 0.00000 -0.00650 11 4YY 0.00000 0.01350 -0.00263 0.00000 0.00650 12 4ZZ 0.00000 0.00000 -0.00322 0.00000 0.00000 13 4XY -0.01559 0.00000 0.00000 -0.00750 0.00000 14 4XZ -0.02124 0.00000 0.00000 -0.03114 0.00000 15 4YZ 0.00000 -0.02124 0.00000 0.00000 -0.03114 16 2 F 1S 0.00000 -0.18773 0.08344 0.00000 0.05562 17 2S 0.00000 0.42651 -0.17008 0.00000 -0.10651 18 2PX 0.01401 0.00000 0.00000 0.18235 0.00000 19 2PY 0.00000 -0.05709 -0.16950 0.00000 -0.32381 20 2PZ 0.00000 0.03194 0.07992 0.00000 0.21091 21 3S 0.00000 0.39355 -0.28482 0.00000 -0.22327 22 3PX 0.00793 0.00000 0.00000 0.11345 0.00000 23 3PY 0.00000 -0.03364 -0.08620 0.00000 -0.19133 24 3PZ 0.00000 0.01762 0.04479 0.00000 0.12141 25 4XX 0.00000 0.00659 0.00213 0.00000 0.00329 26 4YY 0.00000 0.02032 0.02202 0.00000 0.01866 27 4ZZ 0.00000 0.00949 0.00732 0.00000 0.00853 28 4XY -0.00236 0.00000 0.00000 -0.01241 0.00000 29 4XZ 0.00094 0.00000 0.00000 0.00643 0.00000 30 4YZ 0.00000 -0.00822 -0.01090 0.00000 -0.01339 31 3 F 1S -0.16258 0.09386 0.08344 0.04817 -0.02781 32 2S 0.36936 -0.21325 -0.17008 -0.09224 0.05326 33 2PX -0.03932 0.03079 -0.14679 -0.19727 0.21917 34 2PY 0.03079 -0.00376 0.08475 0.21917 0.05581 35 2PZ 0.02766 -0.01597 0.07992 0.18266 -0.10546 36 3S 0.34083 -0.19678 -0.28482 -0.19336 0.11164 37 3PX -0.02325 0.01800 -0.07465 -0.11514 0.13197 38 3PY 0.01800 -0.00246 0.04310 0.13197 0.03725 39 3PZ 0.01526 -0.00881 0.04479 0.10514 -0.06070 40 4XX 0.01374 -0.00998 0.01704 0.00818 -0.01547 41 4YY 0.00957 -0.00348 0.00710 0.01083 0.00449 42 4ZZ 0.00822 -0.00475 0.00732 0.00739 -0.00427 43 4XY -0.00654 0.00241 -0.00994 -0.00976 -0.00153 44 4XZ -0.00593 0.00397 -0.00944 -0.00843 0.00858 45 4YZ 0.00397 -0.00135 0.00545 0.00858 0.00148 46 4 F 1S 0.16258 0.09386 0.08344 -0.04817 -0.02781 47 2S -0.36936 -0.21325 -0.17008 0.09224 0.05326 48 2PX -0.03932 -0.03079 0.14679 -0.19727 -0.21917 49 2PY -0.03079 -0.00376 0.08475 -0.21917 0.05581 50 2PZ -0.02766 -0.01597 0.07992 -0.18266 -0.10546 51 3S -0.34083 -0.19678 -0.28482 0.19336 0.11164 52 3PX -0.02325 -0.01800 0.07465 -0.11514 -0.13197 53 3PY -0.01800 -0.00246 0.04310 -0.13197 0.03725 54 3PZ -0.01526 -0.00881 0.04479 -0.10514 -0.06070 55 4XX -0.01374 -0.00998 0.01704 -0.00818 -0.01547 56 4YY -0.00957 -0.00348 0.00710 -0.01083 0.00449 57 4ZZ -0.00822 -0.00475 0.00732 -0.00739 -0.00427 58 4XY -0.00654 -0.00241 0.00994 -0.00976 0.00153 59 4XZ -0.00593 -0.00397 0.00944 -0.00843 -0.00858 60 4YZ -0.00397 -0.00135 0.00545 -0.00858 0.00148 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.57105 -0.47942 -0.47942 -0.43598 -0.43598 1 1 N 1S -0.05327 0.00000 0.00000 0.00000 0.00000 2 2S 0.12181 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.06776 -0.03676 0.00000 4 2PY 0.00000 0.06776 0.00000 0.00000 -0.03676 5 2PZ 0.35107 0.00000 0.00000 0.00000 0.00000 6 3S 0.18079 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00246 0.06371 0.00000 8 3PY 0.00000 -0.00246 0.00000 0.00000 0.06371 9 3PZ 0.17803 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00964 -0.02894 0.00000 0.00000 0.00892 11 4YY 0.00964 0.02894 0.00000 0.00000 -0.00892 12 4ZZ -0.04053 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03342 0.01030 0.00000 14 4XZ 0.00000 0.00000 -0.00827 0.01754 0.00000 15 4YZ 0.00000 0.00827 0.00000 0.00000 0.01754 16 2 F 1S -0.00822 0.00350 0.00000 0.00000 0.00174 17 2S 0.01535 0.00792 0.00000 0.00000 -0.01310 18 2PX 0.00000 0.00000 0.42947 0.24873 0.00000 19 2PY 0.18506 -0.02077 0.00000 0.00000 0.37839 20 2PZ 0.22205 0.33011 0.00000 0.00000 0.34652 21 3S 0.03232 -0.03405 0.00000 0.00000 -0.01227 22 3PX 0.00000 0.00000 0.30132 0.16092 0.00000 23 3PY 0.11820 -0.00890 0.00000 0.00000 0.26688 24 3PZ 0.14731 0.22546 0.00000 0.00000 0.22359 25 4XX 0.00054 0.00123 0.00000 0.00000 0.00063 26 4YY -0.01401 0.00592 0.00000 0.00000 -0.02195 27 4ZZ 0.00906 0.01481 0.00000 0.00000 0.00460 28 4XY 0.00000 0.00000 -0.01532 -0.00317 0.00000 29 4XZ 0.00000 0.00000 0.00359 0.00430 0.00000 30 4YZ -0.01116 -0.01065 0.00000 0.00000 -0.00128 31 3 F 1S -0.00822 -0.00175 -0.00303 0.00151 -0.00087 32 2S 0.01535 -0.00396 -0.00686 -0.01134 0.00655 33 2PX 0.16026 -0.17697 0.12295 0.34598 -0.05615 34 2PY -0.09253 -0.32730 0.17697 -0.05615 0.28115 35 2PZ 0.22205 -0.16506 -0.28589 0.30009 -0.17326 36 3S 0.03232 0.01703 0.02949 -0.01062 0.00613 37 3PX 0.10236 -0.12662 0.08201 0.24039 -0.04588 38 3PY -0.05910 -0.22821 0.12662 -0.04588 0.18741 39 3PZ 0.14731 -0.11273 -0.19526 0.19363 -0.11179 40 4XX -0.01038 0.00758 -0.00986 -0.01531 0.00610 41 4YY 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0.00000 31 32 33 34 35 31 3 F 1S 2.08809 32 2S -0.05263 0.56738 33 2PX 0.00000 0.00000 0.70762 34 2PY 0.00000 0.00000 0.00000 0.83327 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.85100 36 3S -0.04253 0.45716 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.23138 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.27844 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.28529 40 4XX -0.00049 0.00618 0.00000 0.00000 0.00000 41 4YY -0.00043 0.00334 0.00000 0.00000 0.00000 42 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00003 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 0.00018 -0.00044 0.00000 0.00000 52 3PX 0.00001 -0.00042 -0.00427 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 55 4XX 0.00000 -0.00001 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 0.00000 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 36 37 38 39 40 36 3S 0.69248 37 3PX 0.00000 0.30639 38 3PY 0.00000 0.00000 0.37439 39 3PZ 0.00000 0.00000 0.00000 0.38564 40 4XX 0.00338 0.00000 0.00000 0.00000 0.00371 41 4YY 0.00241 0.00000 0.00000 0.00000 0.00029 42 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000 47 2S 0.00018 -0.00042 0.00000 0.00000 -0.00001 48 2PX -0.00044 -0.00427 0.00000 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000 51 3S 0.00386 -0.00160 0.00000 0.00000 -0.00038 52 3PX -0.00160 -0.02085 0.00000 0.00000 0.00007 53 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00198 0.00000 55 4XX -0.00038 0.00007 0.00000 0.00000 0.00007 56 4YY -0.00002 -0.00012 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00015 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ 0.00018 0.00123 43 4XY 0.00000 0.00000 0.00128 44 4XZ 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 -0.00004 0.00000 0.00000 0.00000 52 3PX -0.00012 -0.00015 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08809 47 2S -0.05263 0.56738 48 2PX 0.00000 0.00000 0.70762 49 2PY 0.00000 0.00000 0.00000 0.83327 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.85100 51 3S -0.04253 0.45716 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.23138 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27844 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.28529 55 4XX -0.00049 0.00618 0.00000 0.00000 0.00000 56 4YY -0.00043 0.00334 0.00000 0.00000 0.00000 57 4ZZ -0.00040 0.00238 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 0.69248 52 3PX 0.00000 0.30639 53 3PY 0.00000 0.00000 0.37439 54 3PZ 0.00000 0.00000 0.00000 0.38564 55 4XX 0.00338 0.00000 0.00000 0.00000 0.00371 56 4YY 0.00241 0.00000 0.00000 0.00000 0.00029 57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027 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 0.00124 57 4ZZ 0.00018 0.00123 58 4XY 0.00000 0.00000 0.00128 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 N 1S 1.99304 2 2S 0.95507 3 2PX 0.55384 4 2PY 0.55384 5 2PZ 0.90051 6 3S 0.74121 7 3PX 0.15673 8 3PY 0.15673 9 3PZ 0.30316 10 4XX 0.01159 11 4YY 0.01159 12 4ZZ -0.01277 13 4XY 0.02578 14 4XZ 0.02257 15 4YZ 0.02257 16 2 F 1S 1.99357 17 2S 0.96576 18 2PX 1.20609 19 2PY 0.90769 20 2PZ 1.15041 21 3S 0.98059 22 3PX 0.72202 23 3PY 0.53745 24 3PZ 0.67608 25 4XX 0.00488 26 4YY 0.03547 27 4ZZ 0.00935 28 4XY 0.00331 29 4XZ 0.00076 30 4YZ 0.00808 31 3 F 1S 1.99357 32 2S 0.96576 33 2PX 0.98229 34 2PY 1.13149 35 2PZ 1.15041 36 3S 0.98059 37 3PX 0.58359 38 3PY 0.67588 39 3PZ 0.67608 40 4XX 0.02638 41 4YY 0.01108 42 4ZZ 0.00935 43 4XY 0.00620 44 4XZ 0.00625 45 4YZ 0.00259 46 4 F 1S 1.99357 47 2S 0.96576 48 2PX 0.98229 49 2PY 1.13149 50 2PZ 1.15041 51 3S 0.98059 52 3PX 0.58359 53 3PY 0.67588 54 3PZ 0.67608 55 4XX 0.02638 56 4YY 0.01108 57 4ZZ 0.00935 58 4XY 0.00620 59 4XZ 0.00625 60 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112249 0.094400 0.094400 0.094400 2 F 0.094400 9.163774 -0.028328 -0.028328 3 F 0.094400 -0.028328 9.163774 -0.028328 4 F 0.094400 -0.028328 -0.028328 9.163774 Mulliken charges: 1 1 N 0.604552 2 F -0.201517 3 F -0.201517 4 F -0.201517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604552 2 F -0.201517 3 F -0.201517 4 F -0.201517 Electronic spatial extent (au): = 199.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0939 Tot= 0.0939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5685 YY= -19.5685 ZZ= -19.5083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0200 YY= -0.0200 ZZ= 0.0401 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2784 ZZZ= -3.4910 XYY= 0.0000 XXY= 0.2784 XXZ= -0.8965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6065 YYYY= -73.6065 ZZZZ= -21.6484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5590 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.5355 XXZZ= -15.4706 YYZZ= -15.4706 XXYZ= 0.5590 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321152070978D+02 E-N=-1.106014927832D+03 KE= 3.517129916222D+02 Symmetry A' KE= 2.435537980736D+02 Symmetry A" KE= 1.081591935485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.765736 37.085042 2 (E)--O -24.765736 37.085042 3 (A1)--O -24.765736 37.089169 4 (A1)--O -14.627034 21.978825 5 (A1)--O -1.358788 3.108336 6 (E)--O -1.233512 3.871750 7 (E)--O -1.233512 3.871750 8 (A1)--O -0.818711 3.467979 9 (E)--O -0.619895 2.872050 10 (E)--O -0.619895 2.872050 11 (A1)--O -0.571046 2.426817 12 (E)--O -0.479422 3.189696 13 (E)--O -0.479422 3.189696 14 (E)--O -0.435980 3.480100 15 (E)--O -0.435980 3.480100 16 (A2)--O -0.422299 3.580959 17 (A1)--O -0.351422 3.207135 18 (E)--V 0.019755 3.657364 19 (E)--V 0.019755 3.657364 20 (A1)--V 0.022665 4.555050 21 (E)--V 0.583053 2.295639 22 (E)--V 0.583053 2.295639 23 (A1)--V 0.616900 2.252029 24 (A1)--V 0.669634 2.257229 25 (E)--V 1.017112 4.112783 26 (E)--V 1.017112 4.112783 27 (E)--V 1.043657 3.360103 28 (E)--V 1.043657 3.360103 29 (A1)--V 1.055812 4.068301 30 (A1)--V 1.227326 4.109873 31 (A2)--V 1.303921 4.393331 32 (E)--V 1.310731 4.249385 33 (E)--V 1.310731 4.249385 34 (E)--V 1.359927 2.724520 35 (E)--V 1.359927 2.724520 36 (A1)--V 1.415607 2.859219 37 (E)--V 1.531557 3.338590 38 (E)--V 1.531557 3.338590 39 (A1)--V 1.756961 2.813463 40 (A2)--V 1.815969 2.857777 41 (E)--V 1.820558 2.935027 42 (E)--V 1.820558 2.935027 43 (E)--V 1.843446 2.927677 44 (E)--V 1.843446 2.927677 45 (E)--V 2.073580 3.656450 46 (E)--V 2.073580 3.656450 47 (A2)--V 2.085686 3.473879 48 (E)--V 2.105875 4.483187 49 (E)--V 2.105875 4.483187 50 (A1)--V 2.128364 3.758187 51 (E)--V 2.573437 3.884173 52 (E)--V 2.573437 3.884173 53 (A1)--V 2.610564 4.217140 54 (E)--V 2.946828 5.438810 55 (E)--V 2.946828 5.438810 56 (A1)--V 2.995301 7.311138 57 (A1)--V 3.548083 7.872693 58 (E)--V 3.962778 11.082156 59 (E)--V 3.962778 11.082156 60 (A1)--V 5.043248 13.611216 Total kinetic energy from orbitals= 3.517129916222D+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: nf3_opt Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.56089 2 N 1 S Val( 2S) 1.60423 -0.73357 3 N 1 S Ryd( 3S) 0.01023 1.60304 4 N 1 S Ryd( 4S) 0.00013 4.00767 5 N 1 px Val( 2p) 0.69988 -0.27074 6 N 1 px Ryd( 3p) 0.00847 0.70184 7 N 1 py Val( 2p) 0.69988 -0.27074 8 N 1 py Ryd( 3p) 0.00847 0.70184 9 N 1 pz Val( 2p) 1.28867 -0.32366 10 N 1 pz Ryd( 3p) 0.00468 0.70282 11 N 1 dxy Ryd( 3d) 0.00299 2.17158 12 N 1 dxz Ryd( 3d) 0.00340 2.21253 13 N 1 dyz Ryd( 3d) 0.00340 2.21253 14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17158 15 N 1 dz2 Ryd( 3d) 0.00262 2.04477 16 F 2 S Cor( 1S) 1.99996 -24.55563 17 F 2 S Val( 2S) 1.89749 -1.31497 18 F 2 S Ryd( 3S) 0.00211 1.53625 19 F 2 S Ryd( 4S) 0.00019 3.36172 20 F 2 px Val( 2p) 1.94022 -0.45070 21 F 2 px Ryd( 3p) 0.00026 1.22901 22 F 2 py Val( 2p) 1.51891 -0.44276 23 F 2 py Ryd( 3p) 0.00054 1.51568 24 F 2 pz Val( 2p) 1.85465 -0.44697 25 F 2 pz Ryd( 3p) 0.00041 1.27113 26 F 2 dxy Ryd( 3d) 0.00127 1.96848 27 F 2 dxz Ryd( 3d) 0.00025 1.89011 28 F 2 dyz Ryd( 3d) 0.00162 2.20726 29 F 2 dx2y2 Ryd( 3d) 0.00136 2.37464 30 F 2 dz2 Ryd( 3d) 0.00076 1.96539 31 F 3 S Cor( 1S) 1.99996 -24.55563 32 F 3 S Val( 2S) 1.89749 -1.31497 33 F 3 S Ryd( 3S) 0.00211 1.53625 34 F 3 S Ryd( 4S) 0.00019 3.36172 35 F 3 px Val( 2p) 1.62424 -0.44474 36 F 3 px Ryd( 3p) 0.00047 1.44402 37 F 3 py Val( 2p) 1.83489 -0.44872 38 F 3 py Ryd( 3p) 0.00033 1.30068 39 F 3 pz Val( 2p) 1.85465 -0.44697 40 F 3 pz Ryd( 3p) 0.00041 1.27113 41 F 3 dxy Ryd( 3d) 0.00134 2.27310 42 F 3 dxz Ryd( 3d) 0.00128 2.12797 43 F 3 dyz Ryd( 3d) 0.00059 1.96939 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.07002 45 F 3 dz2 Ryd( 3d) 0.00076 1.96539 46 F 4 S Cor( 1S) 1.99996 -24.55563 47 F 4 S Val( 2S) 1.89749 -1.31497 48 F 4 S Ryd( 3S) 0.00211 1.53625 49 F 4 S Ryd( 4S) 0.00019 3.36172 50 F 4 px Val( 2p) 1.62424 -0.44474 51 F 4 px Ryd( 3p) 0.00047 1.44402 52 F 4 py Val( 2p) 1.83489 -0.44872 53 F 4 py Ryd( 3p) 0.00033 1.30068 54 F 4 pz Val( 2p) 1.85465 -0.44697 55 F 4 pz Ryd( 3p) 0.00041 1.27113 56 F 4 dxy Ryd( 3d) 0.00134 2.27310 57 F 4 dxz Ryd( 3d) 0.00128 2.12797 58 F 4 dyz Ryd( 3d) 0.00059 1.96939 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.07002 60 F 4 dz2 Ryd( 3d) 0.00076 1.96539 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.66002 1.99996 4.29266 0.04737 6.33998 F 2 -0.22001 1.99996 7.21127 0.00878 9.22001 F 3 -0.22001 1.99996 7.21127 0.00878 9.22001 F 4 -0.22001 1.99996 7.21127 0.00878 9.22001 ======================================================================= * Total * 0.00000 7.99984 25.92647 0.07370 34.00000 Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92647 ( 99.7172% of 26) Natural Minimal Basis 33.92630 ( 99.7832% of 34) Natural Rydberg Basis 0.07370 ( 0.2168% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02) F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.31)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 33.66848 0.33152 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66864 ( 98.726% of 26) ================== ============================ Total Lewis 33.66848 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28991 ( 0.853% of 34) Rydberg non-Lewis 0.04161 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33152 ( 0.975% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99186) BD ( 1) N 1 - F 2 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4597 -0.0010 0.0000 0.0000 0.0506 0.0313 -0.0041 ( 64.47%) 0.8030* F 2 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4086 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 2. (1.99186) BD ( 1) N 1 - F 3 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) 0.0001 0.3454 -0.0515 0.0012 0.7040 0.0411 -0.4065 -0.0237 -0.4597 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 64.47%) 0.8030* F 3 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 0.3799 -0.0281 0.0012 -0.7175 0.0057 0.4142 -0.0033 0.4086 -0.0006 -0.0250 -0.0213 0.0123 0.0145 -0.0117 3. (1.99186) BD ( 1) N 1 - F 4 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.7040 0.0411 0.4065 0.0237 0.4597 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 64.47%) 0.8030* F 4 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 -0.7175 0.0057 -0.4142 0.0033 -0.4086 0.0006 -0.0250 -0.0213 -0.0123 -0.0145 0.0117 4. (1.99996) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99876) LP ( 1) N 1 s( 64.09%)p 0.56( 35.88%)d 0.00( 0.03%) 0.0000 0.8001 0.0270 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5980 -0.0351 0.0000 0.0000 0.0000 0.0000 -0.0172 9. (1.99637) LP ( 1) F 2 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 0.0000 0.0000 0.2694 -0.0036 -0.3030 0.0011 0.0000 0.0000 0.0030 -0.0006 -0.0023 10. (1.96027) LP ( 2) F 2 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 0.0000 0.0000 0.4891 0.0032 0.8604 0.0010 0.0000 0.0000 -0.0142 0.0106 0.0149 11. (1.94146) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0108 0.0000 0.0000 0.0000 12. (1.99637) LP ( 1) F 3 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 0.2333 -0.0032 -0.1347 0.0018 -0.3030 0.0011 -0.0005 0.0026 -0.0015 0.0003 -0.0023 13. (1.96027) LP ( 2) F 3 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 0.4236 0.0028 -0.2446 -0.0016 0.8604 0.0010 0.0092 -0.0123 0.0071 -0.0053 0.0149 14. (1.94146) 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 0.4998 0.0005 0.8657 0.0008 0.0000 0.0000 -0.0114 0.0054 0.0094 -0.0197 0.0000 15. (1.99637) LP ( 1) F 4 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 -0.2333 0.0032 -0.1347 0.0018 -0.3030 0.0011 0.0005 -0.0026 -0.0015 0.0003 -0.0023 16. (1.96027) LP ( 2) F 4 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 -0.4236 -0.0028 -0.2446 -0.0016 0.8604 0.0010 -0.0092 0.0123 0.0071 -0.0053 0.0149 17. (1.94146) 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 -0.4998 -0.0005 0.8657 0.0008 0.0000 0.0000 0.0114 -0.0054 0.0094 -0.0197 0.0000 18. (0.00912) RY*( 1) N 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 -0.0740 0.9351 0.0000 0.0000 0.0000 0.0000 -0.3288 -0.1094 0.0000 0.0000 0.0000 19. (0.00912) RY*( 2) N 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0740 0.9351 0.0000 0.0000 0.0000 0.0000 -0.1094 -0.3288 0.0000 20. (0.00567) RY*( 3) N 1 s( 54.20%)p 0.49( 26.32%)d 0.36( 19.49%) 0.0000 0.0415 0.7346 0.0240 0.0000 0.0000 0.0000 0.0000 -0.0461 0.5109 0.0000 0.0000 0.0000 0.0000 0.4414 21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.46%)d17.33( 94.54%) 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 0.8330 -0.5016 0.0000 0.0000 0.0000 22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.46%)d17.33( 94.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 -0.5016 0.8330 0.0000 23. (0.00163) RY*( 6) N 1 s( 8.40%)p 5.33( 44.83%)d 5.56( 46.77%) 0.0000 0.0093 -0.0638 0.2826 0.0000 0.0000 0.0000 0.0000 0.0102 0.6695 0.0000 0.0000 0.0000 0.0000 -0.6839 24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 0.0000 0.0000 0.0000 0.0000 0.0551 0.2604 0.0000 0.0000 0.0000 0.0000 0.4433 0.8559 0.0000 0.0000 0.0000 25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0551 0.2604 0.0000 0.0000 0.0000 0.0000 0.8559 0.4433 0.0000 26. (0.00000) RY*( 9) N 1 s( 46.65%)p 0.61( 28.40%)d 0.53( 24.95%) 27. (0.00000) RY*(10) N 1 s( 90.06%)p 0.01( 1.17%)d 0.10( 8.76%) 28. (0.00194) RY*( 1) F 2 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 0.0000 0.0000 -0.0204 -0.4935 0.0089 -0.0315 0.0000 0.0000 -0.2757 0.0092 0.2053 29. (0.00060) RY*( 2) F 2 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 0.0000 0.0000 -0.0014 -0.0124 0.0061 0.8183 0.0000 0.0000 0.1691 -0.0368 -0.1443 30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 0.0157 -0.7095 0.0000 0.0000 0.0000 0.0000 0.6999 0.0804 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.56%)d 1.41( 58.44%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.6444 0.0000 0.0000 0.0000 0.0000 0.6905 -0.3282 0.0000 0.0000 0.0000 32. (0.00021) RY*( 5) F 2 s( 11.54%)p 0.41( 4.75%)d 7.26( 83.72%) 0.0000 0.0083 0.2869 -0.1817 0.0000 0.0000 -0.0175 -0.1602 0.0286 -0.1438 0.0000 0.0000 0.7791 0.2057 -0.4333 33. (0.00006) RY*( 6) F 2 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 34. (0.00001) RY*( 7) F 2 s( 26.77%)p 0.22( 6.01%)d 2.51( 67.22%) 35. (0.00000) RY*( 8) F 2 s( 35.77%)p 0.60( 21.48%)d 1.20( 42.76%) 36. (0.00000) RY*( 9) F 2 s( 24.36%)p 2.80( 68.21%)d 0.31( 7.43%) 37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.28( 91.85%) 38. (0.00194) RY*( 1) F 3 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 -0.0177 -0.4274 0.0102 0.2467 0.0089 -0.0315 0.0080 -0.2388 0.1379 -0.0046 0.2053 39. (0.00060) RY*( 2) F 3 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 -0.0012 -0.0107 0.0007 0.0062 0.0061 0.8183 -0.0319 0.1464 -0.0845 0.0184 -0.1443 40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3547 -0.0136 0.6144 0.0000 0.0000 -0.3500 -0.0402 -0.0697 -0.6062 0.0000 41. (0.00021) RY*( 4) F 3 s( 11.35%)p 0.47( 5.35%)d 7.34( 83.30%) 0.0000 0.0082 0.2845 -0.1802 -0.0138 -0.0966 0.0107 0.1506 0.0283 -0.1426 0.2207 0.6483 -0.4226 -0.0258 -0.4298 42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.96%)d99.99( 58.85%) 0.0000 0.0011 0.0366 -0.0232 -0.0112 -0.3373 -0.0149 -0.5433 0.0036 -0.0183 -0.3197 0.2487 0.2322 -0.6062 -0.0552 43. (0.00006) RY*( 6) F 3 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 44. (0.00001) RY*( 7) F 3 s( 61.30%)p 0.45( 27.73%)d 0.18( 10.96%) 45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.70( 8.44%)d99.99( 91.45%) 46. (0.00000) RY*( 9) F 3 s( 25.35%)p 2.56( 64.81%)d 0.39( 9.85%) 47. (0.00001) RY*(10) F 3 s( 0.14%)p20.42( 2.86%)d99.99( 97.00%) 48. (0.00194) RY*( 1) F 4 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 0.0177 0.4274 0.0102 0.2467 0.0089 -0.0315 -0.0080 0.2388 0.1379 -0.0046 0.2053 49. (0.00060) RY*( 2) F 4 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 0.0012 0.0107 0.0007 0.0062 0.0061 0.8183 0.0319 -0.1464 -0.0845 0.0184 -0.1443 50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3547 -0.0136 0.6144 0.0000 0.0000 0.3500 0.0402 -0.0697 -0.6062 0.0000 51. (0.00021) RY*( 4) F 4 s( 11.35%)p 0.47( 5.35%)d 7.34( 83.30%) 0.0000 0.0082 0.2845 -0.1802 0.0138 0.0966 0.0107 0.1506 0.0283 -0.1426 -0.2207 -0.6483 -0.4226 -0.0258 -0.4298 52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.96%)d99.99( 58.85%) 0.0000 0.0011 0.0366 -0.0232 0.0112 0.3373 -0.0149 -0.5433 0.0036 -0.0183 0.3197 -0.2487 0.2322 -0.6062 -0.0552 53. (0.00006) RY*( 6) F 4 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 54. (0.00001) RY*( 7) F 4 s( 61.30%)p 0.45( 27.73%)d 0.18( 10.96%) 55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.70( 8.44%)d99.99( 91.45%) 56. (0.00000) RY*( 9) F 4 s( 25.35%)p 2.56( 64.81%)d 0.39( 9.85%) 57. (0.00001) RY*(10) F 4 s( 0.14%)p20.42( 2.86%)d99.99( 97.00%) 58. (0.09664) BD*( 1) N 1 - F 2 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4597 -0.0010 0.0000 0.0000 0.0506 0.0313 -0.0041 ( 35.53%) -0.5960* F 2 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4086 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 59. (0.09664) BD*( 1) N 1 - F 3 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) 0.0001 0.3454 -0.0515 0.0012 0.7040 0.0411 -0.4065 -0.0237 -0.4597 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 35.53%) -0.5960* F 3 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 0.3799 -0.0281 0.0012 -0.7175 0.0057 0.4142 -0.0033 0.4086 -0.0006 -0.0250 -0.0213 0.0123 0.0145 -0.0117 60. (0.09664) BD*( 1) N 1 - F 4 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.7040 0.0411 0.4065 0.0237 0.4597 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 35.53%) -0.5960* F 4 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 -0.7175 0.0057 -0.4142 0.0033 -0.4086 0.0006 -0.0250 -0.0213 -0.0123 -0.0145 0.0117 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 - F 2 116.3 90.0 118.1 90.0 1.8 -- -- -- 2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.8 -- -- -- 3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.8 -- -- -- 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 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 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.39 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.72 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.72 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.39 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.79 1.36 0.030 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.72 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.72 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.39 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.79 1.36 0.030 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.72 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.72 0.50 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99186 -0.91176 59(g),60(g),38(v),48(v) 19(g) 2. BD ( 1) N 1 - F 3 1.99186 -0.91176 58(g),60(g),28(v),48(v) 3. BD ( 1) N 1 - F 4 1.99186 -0.91176 58(g),59(g),28(v),38(v) 4. CR ( 1) N 1 1.99996 -14.56079 5. CR ( 1) F 2 1.99996 -24.55599 19(v) 6. CR ( 1) F 3 1.99996 -24.55599 18(v) 7. CR ( 1) F 4 1.99996 -24.55599 18(v) 8. LP ( 1) N 1 1.99876 -0.61554 9. LP ( 1) F 2 1.99637 -1.17869 19(v),20(v) 10. LP ( 2) F 2 1.96027 -0.46771 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.94146 -0.45133 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99637 -1.17869 18(v),20(v),19(v) 13. LP ( 2) F 3 1.96027 -0.46771 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.94146 -0.45133 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99637 -1.17869 18(v),20(v),19(v) 16. LP ( 2) F 4 1.96027 -0.46771 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.94146 -0.45133 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.00912 0.90681 19. RY*( 2) N 1 0.00912 0.90681 20. RY*( 3) N 1 0.00567 1.43126 21. RY*( 4) N 1 0.00247 1.91763 22. RY*( 5) N 1 0.00247 1.91763 23. RY*( 6) N 1 0.00163 1.48895 24. RY*( 7) N 1 0.00052 2.24506 25. RY*( 8) N 1 0.00052 2.24506 26. RY*( 9) N 1 0.00000 1.49712 27. RY*( 10) N 1 0.00000 3.92700 28. RY*( 1) F 2 0.00194 1.92617 29. RY*( 2) F 2 0.00060 1.71781 30. RY*( 3) F 2 0.00033 1.65612 31. RY*( 4) F 2 0.00022 1.60044 32. RY*( 5) F 2 0.00021 2.05813 33. RY*( 6) F 2 0.00006 1.83710 34. RY*( 7) F 2 0.00001 2.98648 35. RY*( 8) F 2 0.00000 2.42075 36. RY*( 9) F 2 0.00000 1.28228 37. RY*( 10) F 2 0.00000 1.83167 38. RY*( 1) F 3 0.00194 1.92617 39. RY*( 2) F 3 0.00060 1.71781 40. RY*( 3) F 3 0.00033 1.65612 41. RY*( 4) F 3 0.00021 2.05069 42. RY*( 5) F 3 0.00022 1.60788 43. RY*( 6) F 3 0.00006 1.83710 44. RY*( 7) F 3 0.00001 2.90956 45. RY*( 8) F 3 0.00000 1.82890 46. RY*( 9) F 3 0.00000 1.19018 47. RY*( 10) F 3 0.00001 2.59255 48. RY*( 1) F 4 0.00194 1.92617 49. RY*( 2) F 4 0.00060 1.71781 50. RY*( 3) F 4 0.00033 1.65612 51. RY*( 4) F 4 0.00021 2.05069 52. RY*( 5) F 4 0.00022 1.60788 53. RY*( 6) F 4 0.00006 1.83710 54. RY*( 7) F 4 0.00001 2.90956 55. RY*( 8) F 4 0.00000 1.82890 56. RY*( 9) F 4 0.00000 1.19018 57. RY*( 10) F 4 0.00001 2.59255 58. BD*( 1) N 1 - F 2 0.09664 0.04504 59. BD*( 1) N 1 - F 3 0.09664 0.04504 60. BD*( 1) N 1 - F 4 0.09664 0.04504 ------------------------------- Total Lewis 33.66848 ( 99.0249%) Valence non-Lewis 0.28991 ( 0.8527%) Rydberg non-Lewis 0.04161 ( 0.1224%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|F3N1|DLK18|0 1-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop(full,nbo)||nf3_opt||0,1|N,0.,-0.0000000026,-0.478432 9125|F,0.0000000008,1.240622631,0.1346522126|F,-1.0744107177,-0.620311 3188,0.1346522126|F,1.0744107169,-0.6203113201,0.1346522126||Version=E M64W-G09RevD.01|State=1-A1|HF=-354.0713107|RMSD=2.425e-009|RMSF=6.772e -005|Dipole=0.,0.,-0.036953|Quadrupole=-0.014902,-0.014902,0.0298041,0 .,0.,0.|PG=C03V [C3(N1),3SGV(F1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 10:46:10 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Molecular modelling 2\nf3_dlk18.chk" ------- nf3_opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000000026,-0.4784329125 F,0,0.0000000008,1.240622631,0.1346522126 F,0,-1.0744107177,-0.6203113188,0.1346522126 F,0,1.0744107169,-0.6203113201,0.1346522126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3838 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3838 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.8637 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.8637 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 101.8637 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 104.9982 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 -0.478433 2 9 0 0.000000 1.240623 0.134652 3 9 0 -1.074411 -0.620311 0.134652 4 9 0 1.074411 -0.620311 0.134652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383842 0.000000 3 F 1.383842 2.148821 0.000000 4 F 1.383842 2.148821 2.148821 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.486862 2 9 0 0.000000 1.240623 -0.126223 3 9 0 1.074411 -0.620311 -0.126223 4 9 0 -1.074411 -0.620311 -0.126223 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5096342 10.5096342 5.7610208 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1152070978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "H:\Molecular modelling 2\nf3_dlk18.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. 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) = -354.071310661 A.U. after 1 cycles NFock= 1 Conv=0.48D-09 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 60 NOA= 17 NOB= 17 NVA= 43 NVB= 43 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=2562022. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.12D-15 1.11D-08 XBig12= 1.10D+01 1.99D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.12D-15 1.11D-08 XBig12= 2.58D+00 6.38D-01. 9 vectors produced by pass 2 Test12= 8.12D-15 1.11D-08 XBig12= 1.03D-01 1.32D-01. 9 vectors produced by pass 3 Test12= 8.12D-15 1.11D-08 XBig12= 6.64D-04 6.10D-03. 9 vectors produced by pass 4 Test12= 8.12D-15 1.11D-08 XBig12= 8.66D-06 8.44D-04. 9 vectors produced by pass 5 Test12= 8.12D-15 1.11D-08 XBig12= 2.23D-08 3.73D-05. 7 vectors produced by pass 6 Test12= 8.12D-15 1.11D-08 XBig12= 8.46D-11 3.55D-06. 3 vectors produced by pass 7 Test12= 8.12D-15 1.11D-08 XBig12= 1.52D-13 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 13.44 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76574 -24.76574 -24.76574 -14.62703 -1.35879 Alpha occ. eigenvalues -- -1.23351 -1.23351 -0.81871 -0.61990 -0.61990 Alpha occ. eigenvalues -- -0.57105 -0.47942 -0.47942 -0.43598 -0.43598 Alpha occ. eigenvalues -- -0.42230 -0.35142 Alpha virt. eigenvalues -- 0.01976 0.01976 0.02266 0.58305 0.58305 Alpha virt. eigenvalues -- 0.61690 0.66963 1.01711 1.01711 1.04366 Alpha virt. eigenvalues -- 1.04366 1.05581 1.22733 1.30392 1.31073 Alpha virt. eigenvalues -- 1.31073 1.35993 1.35993 1.41561 1.53156 Alpha virt. eigenvalues -- 1.53156 1.75696 1.81597 1.82056 1.82056 Alpha virt. eigenvalues -- 1.84345 1.84345 2.07358 2.07358 2.08569 Alpha virt. eigenvalues -- 2.10588 2.10588 2.12836 2.57344 2.57344 Alpha virt. eigenvalues -- 2.61056 2.94683 2.94683 2.99530 3.54808 Alpha virt. eigenvalues -- 3.96278 3.96278 5.04325 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76574 -24.76574 -24.76574 -14.62703 -1.35879 1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10497 2 2S 0.00000 0.00000 -0.00034 0.03360 0.24427 3 2PX 0.00051 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00051 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09735 6 3S 0.00000 0.00000 0.00194 0.00191 0.06198 7 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00139 0.00123 0.01090 10 4XX 0.00000 -0.00024 0.00040 -0.00738 0.00266 11 4YY 0.00000 0.00024 0.00040 -0.00738 0.00266 12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00091 13 4XY -0.00028 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.81082 0.57344 -0.00002 -0.11105 17 2S 0.00000 0.01613 0.01210 0.00018 0.24486 18 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00051 -0.00043 -0.00018 -0.06844 20 2PZ 0.00000 0.00025 0.00017 0.00012 0.02530 21 3S 0.00000 0.01180 0.00599 0.00005 0.23333 22 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 0.00100 -0.00005 -0.04895 24 3PZ 0.00000 -0.00019 -0.00018 -0.00017 0.01582 25 4XX 0.00000 -0.00639 -0.00412 0.00012 0.00057 26 4YY 0.00000 -0.00661 -0.00453 -0.00015 0.02188 27 4ZZ 0.00000 -0.00650 -0.00412 0.00006 0.00319 28 4XY 0.00011 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00015 0.00012 0.00014 -0.00941 31 3 F 1S 0.70219 -0.40541 0.57344 -0.00002 -0.11105 32 2S 0.01397 -0.00807 0.01210 0.00018 0.24486 33 2PX -0.00038 0.00023 -0.00038 -0.00015 -0.05927 34 2PY 0.00023 -0.00012 0.00022 0.00009 0.03422 35 2PZ 0.00022 -0.00013 0.00017 0.00012 0.02530 36 3S 0.01022 -0.00590 0.00599 0.00005 0.23333 37 3PX 0.00011 -0.00015 0.00086 -0.00004 -0.04240 38 3PY -0.00015 -0.00007 -0.00050 0.00003 0.02448 39 3PZ -0.00017 0.00010 -0.00018 -0.00017 0.01582 40 4XX -0.00564 0.00335 -0.00443 -0.00008 0.01656 41 4YY -0.00562 0.00315 -0.00422 0.00005 0.00590 42 4ZZ -0.00562 0.00325 -0.00412 0.00006 0.00319 43 4XY 0.00012 -0.00001 0.00021 0.00013 -0.01066 44 4XZ 0.00012 -0.00006 0.00011 0.00012 -0.00815 45 4YZ -0.00006 0.00005 -0.00006 -0.00007 0.00471 46 4 F 1S -0.70219 -0.40541 0.57344 -0.00002 -0.11105 47 2S -0.01397 -0.00807 0.01210 0.00018 0.24486 48 2PX -0.00038 -0.00023 0.00038 0.00015 0.05927 49 2PY -0.00023 -0.00012 0.00022 0.00009 0.03422 50 2PZ -0.00022 -0.00013 0.00017 0.00012 0.02530 51 3S -0.01022 -0.00590 0.00599 0.00005 0.23333 52 3PX 0.00011 0.00015 -0.00086 0.00004 0.04240 53 3PY 0.00015 -0.00007 -0.00050 0.00003 0.02448 54 3PZ 0.00017 0.00010 -0.00018 -0.00017 0.01582 55 4XX 0.00564 0.00335 -0.00443 -0.00008 0.01656 56 4YY 0.00562 0.00315 -0.00422 0.00005 0.00590 57 4ZZ 0.00562 0.00325 -0.00412 0.00006 0.00319 58 4XY 0.00012 0.00001 -0.00021 -0.00013 0.01066 59 4XZ 0.00012 0.00006 -0.00011 -0.00012 0.00815 60 4YZ 0.00006 0.00005 -0.00006 -0.00007 0.00471 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.23351 -1.23351 -0.81871 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4YY 0.03547 27 4ZZ 0.00935 28 4XY 0.00331 29 4XZ 0.00076 30 4YZ 0.00808 31 3 F 1S 1.99357 32 2S 0.96576 33 2PX 0.98229 34 2PY 1.13149 35 2PZ 1.15041 36 3S 0.98059 37 3PX 0.58359 38 3PY 0.67588 39 3PZ 0.67608 40 4XX 0.02638 41 4YY 0.01108 42 4ZZ 0.00935 43 4XY 0.00620 44 4XZ 0.00625 45 4YZ 0.00259 46 4 F 1S 1.99357 47 2S 0.96576 48 2PX 0.98229 49 2PY 1.13149 50 2PZ 1.15041 51 3S 0.98059 52 3PX 0.58359 53 3PY 0.67588 54 3PZ 0.67608 55 4XX 0.02638 56 4YY 0.01108 57 4ZZ 0.00935 58 4XY 0.00620 59 4XZ 0.00625 60 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112249 0.094400 0.094400 0.094400 2 F 0.094400 9.163774 -0.028328 -0.028328 3 F 0.094400 -0.028328 9.163774 -0.028328 4 F 0.094400 -0.028328 -0.028328 9.163774 Mulliken charges: 1 1 N 0.604553 2 F -0.201518 3 F -0.201518 4 F -0.201518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604553 2 F -0.201518 3 F -0.201518 4 F -0.201518 APT charges: 1 1 N 1.180299 2 F -0.393430 3 F -0.393432 4 F -0.393432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.180299 2 F -0.393430 3 F -0.393432 4 F -0.393432 Electronic spatial extent (au): = 199.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0939 Tot= 0.0939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5685 YY= -19.5685 ZZ= -19.5083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0200 YY= -0.0200 ZZ= 0.0401 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2784 ZZZ= -3.4910 XYY= 0.0000 XXY= 0.2784 XXZ= -0.8965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6065 YYYY= -73.6065 ZZZZ= -21.6484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5590 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.5355 XXZZ= -15.4706 YYZZ= -15.4706 XXYZ= 0.5590 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321152070978D+02 E-N=-1.106014927959D+03 KE= 3.517129917168D+02 Symmetry A' KE= 2.435537981014D+02 Symmetry A" KE= 1.081591936155D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.765736 37.085042 2 (E)--O -24.765736 37.085042 3 (A1)--O -24.765736 37.089169 4 (A1)--O -14.627034 21.978825 5 (A1)--O -1.358788 3.108336 6 (E)--O -1.233512 3.871750 7 (E)--O -1.233512 3.871750 8 (A1)--O -0.818711 3.467979 9 (E)--O -0.619895 2.872050 10 (E)--O -0.619895 2.872050 11 (A1)--O -0.571046 2.426817 12 (E)--O -0.479422 3.189696 13 (E)--O -0.479422 3.189696 14 (E)--O -0.435980 3.480100 15 (E)--O -0.435980 3.480100 16 (A2)--O -0.422299 3.580959 17 (A1)--O -0.351422 3.207135 18 (E)--V 0.019755 3.657364 19 (E)--V 0.019755 3.657364 20 (A1)--V 0.022665 4.555050 21 (E)--V 0.583053 2.295639 22 (E)--V 0.583053 2.295639 23 (A1)--V 0.616900 2.252029 24 (A1)--V 0.669634 2.257229 25 (E)--V 1.017112 4.112783 26 (E)--V 1.017112 4.112783 27 (E)--V 1.043657 3.360103 28 (E)--V 1.043657 3.360103 29 (A1)--V 1.055812 4.068301 30 (A1)--V 1.227326 4.109873 31 (A2)--V 1.303921 4.393331 32 (E)--V 1.310731 4.249385 33 (E)--V 1.310731 4.249385 34 (E)--V 1.359927 2.724520 35 (E)--V 1.359927 2.724520 36 (A1)--V 1.415607 2.859219 37 (E)--V 1.531557 3.338590 38 (E)--V 1.531557 3.338590 39 (A1)--V 1.756961 2.813463 40 (A2)--V 1.815969 2.857777 41 (E)--V 1.820558 2.935027 42 (E)--V 1.820558 2.935027 43 (E)--V 1.843446 2.927677 44 (E)--V 1.843446 2.927677 45 (E)--V 2.073580 3.656450 46 (E)--V 2.073580 3.656450 47 (A2)--V 2.085686 3.473879 48 (E)--V 2.105875 4.483187 49 (E)--V 2.105875 4.483187 50 (A1)--V 2.128364 3.758187 51 (E)--V 2.573437 3.884173 52 (E)--V 2.573437 3.884173 53 (A1)--V 2.610564 4.217140 54 (E)--V 2.946828 5.438810 55 (E)--V 2.946828 5.438810 56 (A1)--V 2.995301 7.311138 57 (A1)--V 3.548083 7.872693 58 (E)--V 3.962778 11.082156 59 (E)--V 3.962778 11.082156 60 (A1)--V 5.043248 13.611216 Total kinetic energy from orbitals= 3.517129917168D+02 Exact polarizability: 15.606 0.000 15.606 0.000 0.000 9.113 Approx polarizability: 25.200 0.000 25.200 0.000 0.000 13.096 ******************************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: nf3_opt Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.56089 2 N 1 S Val( 2S) 1.60423 -0.73357 3 N 1 S Ryd( 3S) 0.01023 1.60304 4 N 1 S Ryd( 4S) 0.00013 4.00767 5 N 1 px Val( 2p) 0.69988 -0.27074 6 N 1 px Ryd( 3p) 0.00847 0.70184 7 N 1 py Val( 2p) 0.69988 -0.27074 8 N 1 py Ryd( 3p) 0.00847 0.70184 9 N 1 pz Val( 2p) 1.28867 -0.32366 10 N 1 pz Ryd( 3p) 0.00468 0.70282 11 N 1 dxy Ryd( 3d) 0.00299 2.17158 12 N 1 dxz Ryd( 3d) 0.00340 2.21253 13 N 1 dyz Ryd( 3d) 0.00340 2.21253 14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17158 15 N 1 dz2 Ryd( 3d) 0.00262 2.04477 16 F 2 S Cor( 1S) 1.99996 -24.55563 17 F 2 S Val( 2S) 1.89749 -1.31497 18 F 2 S Ryd( 3S) 0.00211 1.53625 19 F 2 S Ryd( 4S) 0.00019 3.36172 20 F 2 px Val( 2p) 1.94022 -0.45070 21 F 2 px Ryd( 3p) 0.00026 1.22901 22 F 2 py Val( 2p) 1.51891 -0.44276 23 F 2 py Ryd( 3p) 0.00054 1.51568 24 F 2 pz Val( 2p) 1.85465 -0.44697 25 F 2 pz Ryd( 3p) 0.00041 1.27113 26 F 2 dxy Ryd( 3d) 0.00127 1.96848 27 F 2 dxz Ryd( 3d) 0.00025 1.89011 28 F 2 dyz Ryd( 3d) 0.00162 2.20726 29 F 2 dx2y2 Ryd( 3d) 0.00136 2.37464 30 F 2 dz2 Ryd( 3d) 0.00076 1.96539 31 F 3 S Cor( 1S) 1.99996 -24.55563 32 F 3 S Val( 2S) 1.89749 -1.31497 33 F 3 S Ryd( 3S) 0.00211 1.53625 34 F 3 S Ryd( 4S) 0.00019 3.36172 35 F 3 px Val( 2p) 1.62424 -0.44474 36 F 3 px Ryd( 3p) 0.00047 1.44402 37 F 3 py Val( 2p) 1.83489 -0.44872 38 F 3 py Ryd( 3p) 0.00033 1.30068 39 F 3 pz Val( 2p) 1.85465 -0.44697 40 F 3 pz Ryd( 3p) 0.00041 1.27113 41 F 3 dxy Ryd( 3d) 0.00134 2.27310 42 F 3 dxz Ryd( 3d) 0.00128 2.12797 43 F 3 dyz Ryd( 3d) 0.00059 1.96939 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.07002 45 F 3 dz2 Ryd( 3d) 0.00076 1.96539 46 F 4 S Cor( 1S) 1.99996 -24.55563 47 F 4 S Val( 2S) 1.89749 -1.31497 48 F 4 S Ryd( 3S) 0.00211 1.53625 49 F 4 S Ryd( 4S) 0.00019 3.36172 50 F 4 px Val( 2p) 1.62424 -0.44474 51 F 4 px Ryd( 3p) 0.00047 1.44402 52 F 4 py Val( 2p) 1.83489 -0.44872 53 F 4 py Ryd( 3p) 0.00033 1.30068 54 F 4 pz Val( 2p) 1.85465 -0.44697 55 F 4 pz Ryd( 3p) 0.00041 1.27113 56 F 4 dxy Ryd( 3d) 0.00134 2.27310 57 F 4 dxz Ryd( 3d) 0.00128 2.12797 58 F 4 dyz Ryd( 3d) 0.00059 1.96939 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.07002 60 F 4 dz2 Ryd( 3d) 0.00076 1.96539 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.66002 1.99996 4.29266 0.04737 6.33998 F 2 -0.22001 1.99996 7.21127 0.00878 9.22001 F 3 -0.22001 1.99996 7.21127 0.00878 9.22001 F 4 -0.22001 1.99996 7.21127 0.00878 9.22001 ======================================================================= * Total * 0.00000 7.99984 25.92647 0.07370 34.00000 Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92647 ( 99.7172% of 26) Natural Minimal Basis 33.92630 ( 99.7832% of 34) Natural Rydberg Basis 0.07370 ( 0.2168% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02) F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.31)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 33.66848 0.33152 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66864 ( 98.726% of 26) ================== ============================ Total Lewis 33.66848 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28991 ( 0.853% of 34) Rydberg non-Lewis 0.04161 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33152 ( 0.975% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99186) BD ( 1) N 1 - F 2 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4597 -0.0010 0.0000 0.0000 0.0506 0.0313 -0.0041 ( 64.47%) 0.8030* F 2 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4086 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 2. (1.99186) BD ( 1) N 1 - F 3 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) 0.0001 0.3454 -0.0515 0.0012 0.7040 0.0411 -0.4065 -0.0237 -0.4597 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 64.47%) 0.8030* F 3 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 0.3799 -0.0281 0.0012 -0.7175 0.0057 0.4142 -0.0033 0.4086 -0.0006 -0.0250 -0.0213 0.0123 0.0145 -0.0117 3. (1.99186) BD ( 1) N 1 - F 4 ( 35.53%) 0.5960* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.7040 0.0411 0.4065 0.0237 0.4597 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 64.47%) 0.8030* F 4 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 -0.7175 0.0057 -0.4142 0.0033 -0.4086 0.0006 -0.0250 -0.0213 -0.0123 -0.0145 0.0117 4. (1.99996) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99876) LP ( 1) N 1 s( 64.09%)p 0.56( 35.88%)d 0.00( 0.03%) 0.0000 0.8001 0.0270 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5980 -0.0351 0.0000 0.0000 0.0000 0.0000 -0.0172 9. (1.99637) LP ( 1) F 2 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 0.0000 0.0000 0.2694 -0.0036 -0.3030 0.0011 0.0000 0.0000 0.0030 -0.0006 -0.0023 10. (1.96027) LP ( 2) F 2 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 0.0000 0.0000 0.4891 0.0032 0.8604 0.0010 0.0000 0.0000 -0.0142 0.0106 0.0149 11. (1.94146) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0108 0.0000 0.0000 0.0000 12. (1.99637) LP ( 1) F 3 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 0.2333 -0.0032 -0.1347 0.0018 -0.3030 0.0011 -0.0005 0.0026 -0.0015 0.0003 -0.0023 13. (1.96027) LP ( 2) F 3 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 0.4236 0.0028 -0.2446 -0.0016 0.8604 0.0010 0.0092 -0.0123 0.0071 -0.0053 0.0149 14. (1.94146) 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 0.4998 0.0005 0.8657 0.0008 0.0000 0.0000 -0.0114 0.0054 0.0094 -0.0197 0.0000 15. (1.99637) LP ( 1) F 4 s( 83.56%)p 0.20( 16.44%)d 0.00( 0.00%) -0.0001 0.9141 0.0072 -0.0007 -0.2333 0.0032 -0.1347 0.0018 -0.3030 0.0011 0.0005 -0.0026 -0.0015 0.0003 -0.0023 16. (1.96027) LP ( 2) F 4 s( 2.00%)p49.08( 97.95%)d 0.03( 0.05%) -0.0001 0.1412 -0.0043 -0.0001 -0.4236 -0.0028 -0.2446 -0.0016 0.8604 0.0010 -0.0092 0.0123 0.0071 -0.0053 0.0149 17. (1.94146) 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 -0.4998 -0.0005 0.8657 0.0008 0.0000 0.0000 0.0114 -0.0054 0.0094 -0.0197 0.0000 18. (0.00912) RY*( 1) N 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 -0.0740 0.9351 0.0000 0.0000 0.0000 0.0000 -0.3288 -0.1094 0.0000 0.0000 0.0000 19. (0.00912) RY*( 2) N 1 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0740 0.9351 0.0000 0.0000 0.0000 0.0000 -0.1094 -0.3288 0.0000 20. (0.00567) RY*( 3) N 1 s( 54.20%)p 0.49( 26.32%)d 0.36( 19.49%) 0.0000 0.0415 0.7346 0.0240 0.0000 0.0000 0.0000 0.0000 -0.0461 0.5109 0.0000 0.0000 0.0000 0.0000 0.4414 21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.46%)d17.33( 94.54%) 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 0.8330 -0.5016 0.0000 0.0000 0.0000 22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.46%)d17.33( 94.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 -0.5016 0.8330 0.0000 23. (0.00163) RY*( 6) N 1 s( 8.40%)p 5.33( 44.83%)d 5.56( 46.77%) 0.0000 0.0093 -0.0638 0.2826 0.0000 0.0000 0.0000 0.0000 0.0102 0.6695 0.0000 0.0000 0.0000 0.0000 -0.6839 24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 0.0000 0.0000 0.0000 0.0000 0.0551 0.2604 0.0000 0.0000 0.0000 0.0000 0.4433 0.8559 0.0000 0.0000 0.0000 25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0551 0.2604 0.0000 0.0000 0.0000 0.0000 0.8559 0.4433 0.0000 26. (0.00000) RY*( 9) N 1 s( 46.65%)p 0.61( 28.40%)d 0.53( 24.95%) 27. (0.00000) RY*(10) N 1 s( 90.06%)p 0.01( 1.17%)d 0.10( 8.76%) 28. (0.00194) RY*( 1) F 2 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 0.0000 0.0000 -0.0204 -0.4935 0.0089 -0.0315 0.0000 0.0000 -0.2757 0.0092 0.2053 29. (0.00060) RY*( 2) F 2 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 0.0000 0.0000 -0.0014 -0.0124 0.0061 0.8183 0.0000 0.0000 0.1691 -0.0368 -0.1443 30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 0.0157 -0.7095 0.0000 0.0000 0.0000 0.0000 0.6999 0.0804 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.56%)d 1.41( 58.44%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.6444 0.0000 0.0000 0.0000 0.0000 0.6905 -0.3282 0.0000 0.0000 0.0000 32. (0.00021) RY*( 5) F 2 s( 11.54%)p 0.41( 4.75%)d 7.26( 83.72%) 0.0000 0.0083 0.2869 -0.1817 0.0000 0.0000 -0.0175 -0.1602 0.0286 -0.1438 0.0000 0.0000 0.7791 0.2057 -0.4333 33. (0.00006) RY*( 6) F 2 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 34. (0.00001) RY*( 7) F 2 s( 26.77%)p 0.22( 6.01%)d 2.51( 67.22%) 35. (0.00000) RY*( 8) F 2 s( 35.77%)p 0.60( 21.48%)d 1.20( 42.76%) 36. (0.00000) RY*( 9) F 2 s( 24.36%)p 2.80( 68.21%)d 0.31( 7.43%) 37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.28( 91.85%) 38. (0.00194) RY*( 1) F 3 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 -0.0177 -0.4274 0.0102 0.2467 0.0089 -0.0315 0.0080 -0.2388 0.1379 -0.0046 0.2053 39. (0.00060) RY*( 2) F 3 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 -0.0012 -0.0107 0.0007 0.0062 0.0061 0.8183 -0.0319 0.1464 -0.0845 0.0184 -0.1443 40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3547 -0.0136 0.6144 0.0000 0.0000 -0.3500 -0.0402 -0.0697 -0.6062 0.0000 41. (0.00021) RY*( 4) F 3 s( 11.35%)p 0.47( 5.35%)d 7.34( 83.30%) 0.0000 0.0082 0.2845 -0.1802 -0.0138 -0.0966 0.0107 0.1506 0.0283 -0.1426 0.2207 0.6483 -0.4226 -0.0258 -0.4298 42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.96%)d99.99( 58.85%) 0.0000 0.0011 0.0366 -0.0232 -0.0112 -0.3373 -0.0149 -0.5433 0.0036 -0.0183 -0.3197 0.2487 0.2322 -0.6062 -0.0552 43. (0.00006) RY*( 6) F 3 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 44. (0.00001) RY*( 7) F 3 s( 61.30%)p 0.45( 27.73%)d 0.18( 10.96%) 45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.70( 8.44%)d99.99( 91.45%) 46. (0.00000) RY*( 9) F 3 s( 25.35%)p 2.56( 64.81%)d 0.39( 9.85%) 47. (0.00001) RY*(10) F 3 s( 0.14%)p20.42( 2.86%)d99.99( 97.00%) 48. (0.00194) RY*( 1) F 4 s( 63.67%)p 0.38( 24.50%)d 0.19( 11.82%) 0.0000 0.0023 0.7958 0.0585 0.0177 0.4274 0.0102 0.2467 0.0089 -0.0315 -0.0080 0.2388 0.1379 -0.0046 0.2053 49. (0.00060) RY*( 2) F 4 s( 27.95%)p 2.40( 66.97%)d 0.18( 5.08%) 0.0000 0.0002 0.0824 0.5222 0.0012 0.0107 0.0007 0.0062 0.0061 0.8183 0.0319 -0.1464 -0.0845 0.0184 -0.1443 50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.36%)d 0.99( 49.64%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3547 -0.0136 0.6144 0.0000 0.0000 0.3500 0.0402 -0.0697 -0.6062 0.0000 51. (0.00021) RY*( 4) F 4 s( 11.35%)p 0.47( 5.35%)d 7.34( 83.30%) 0.0000 0.0082 0.2845 -0.1802 0.0138 0.0966 0.0107 0.1506 0.0283 -0.1426 -0.2207 -0.6483 -0.4226 -0.0258 -0.4298 52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.96%)d99.99( 58.85%) 0.0000 0.0011 0.0366 -0.0232 0.0112 0.3373 -0.0149 -0.5433 0.0036 -0.0183 0.3197 -0.2487 0.2322 -0.6062 -0.0552 53. (0.00006) RY*( 6) F 4 s( 9.87%)p 0.85( 8.36%)d 8.28( 81.76%) 54. (0.00001) RY*( 7) F 4 s( 61.30%)p 0.45( 27.73%)d 0.18( 10.96%) 55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.70( 8.44%)d99.99( 91.45%) 56. (0.00000) RY*( 9) F 4 s( 25.35%)p 2.56( 64.81%)d 0.39( 9.85%) 57. (0.00001) RY*(10) F 4 s( 0.14%)p20.42( 2.86%)d99.99( 97.00%) 58. (0.09664) BD*( 1) N 1 - F 2 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4597 -0.0010 0.0000 0.0000 0.0506 0.0313 -0.0041 ( 35.53%) -0.5960* F 2 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4086 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 59. (0.09664) BD*( 1) N 1 - F 3 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) 0.0001 0.3454 -0.0515 0.0012 0.7040 0.0411 -0.4065 -0.0237 -0.4597 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 35.53%) -0.5960* F 3 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 0.3799 -0.0281 0.0012 -0.7175 0.0057 0.4142 -0.0033 0.4086 -0.0006 -0.0250 -0.0213 0.0123 0.0145 -0.0117 60. (0.09664) BD*( 1) N 1 - F 4 ( 64.47%) 0.8030* N 1 s( 12.20%)p 7.17( 87.45%)d 0.03( 0.36%) -0.0001 -0.3454 0.0515 -0.0012 0.7040 0.0411 0.4065 0.0237 0.4597 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 35.53%) -0.5960* F 4 s( 14.51%)p 5.88( 85.33%)d 0.01( 0.16%) 0.0000 -0.3799 0.0281 -0.0012 -0.7175 0.0057 -0.4142 0.0033 -0.4086 0.0006 -0.0250 -0.0213 -0.0123 -0.0145 0.0117 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 - F 2 116.3 90.0 118.1 90.0 1.8 -- -- -- 2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.8 -- -- -- 3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.8 -- -- -- 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 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 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.39 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.72 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.72 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.39 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.79 1.36 0.030 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.72 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.72 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.39 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.79 1.36 0.030 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.72 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.72 0.50 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99186 -0.91176 59(g),60(g),38(v),48(v) 19(g) 2. BD ( 1) N 1 - F 3 1.99186 -0.91176 58(g),60(g),28(v),48(v) 3. BD ( 1) N 1 - F 4 1.99186 -0.91176 58(g),59(g),28(v),38(v) 4. CR ( 1) N 1 1.99996 -14.56079 5. CR ( 1) F 2 1.99996 -24.55599 19(v) 6. CR ( 1) F 3 1.99996 -24.55599 18(v) 7. CR ( 1) F 4 1.99996 -24.55599 18(v) 8. LP ( 1) N 1 1.99876 -0.61554 9. LP ( 1) F 2 1.99637 -1.17869 19(v),20(v) 10. LP ( 2) F 2 1.96027 -0.46771 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.94146 -0.45133 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99637 -1.17869 18(v),20(v),19(v) 13. LP ( 2) F 3 1.96027 -0.46771 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.94146 -0.45133 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99637 -1.17869 18(v),20(v),19(v) 16. LP ( 2) F 4 1.96027 -0.46771 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.94146 -0.45133 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.00912 0.90681 19. RY*( 2) N 1 0.00912 0.90681 20. RY*( 3) N 1 0.00567 1.43126 21. RY*( 4) N 1 0.00247 1.91763 22. RY*( 5) N 1 0.00247 1.91763 23. RY*( 6) N 1 0.00163 1.48895 24. RY*( 7) N 1 0.00052 2.24506 25. RY*( 8) N 1 0.00052 2.24506 26. RY*( 9) N 1 0.00000 1.49712 27. RY*( 10) N 1 0.00000 3.92700 28. RY*( 1) F 2 0.00194 1.92617 29. RY*( 2) F 2 0.00060 1.71781 30. RY*( 3) F 2 0.00033 1.65612 31. RY*( 4) F 2 0.00022 1.60044 32. RY*( 5) F 2 0.00021 2.05813 33. RY*( 6) F 2 0.00006 1.83710 34. RY*( 7) F 2 0.00001 2.98648 35. RY*( 8) F 2 0.00000 2.42075 36. RY*( 9) F 2 0.00000 1.28228 37. RY*( 10) F 2 0.00000 1.83167 38. RY*( 1) F 3 0.00194 1.92617 39. RY*( 2) F 3 0.00060 1.71781 40. RY*( 3) F 3 0.00033 1.65612 41. RY*( 4) F 3 0.00021 2.05069 42. RY*( 5) F 3 0.00022 1.60788 43. RY*( 6) F 3 0.00006 1.83710 44. RY*( 7) F 3 0.00001 2.90956 45. RY*( 8) F 3 0.00000 1.82890 46. RY*( 9) F 3 0.00000 1.19018 47. RY*( 10) F 3 0.00001 2.59255 48. RY*( 1) F 4 0.00194 1.92617 49. RY*( 2) F 4 0.00060 1.71781 50. RY*( 3) F 4 0.00033 1.65612 51. RY*( 4) F 4 0.00021 2.05069 52. RY*( 5) F 4 0.00022 1.60788 53. RY*( 6) F 4 0.00006 1.83710 54. RY*( 7) F 4 0.00001 2.90956 55. RY*( 8) F 4 0.00000 1.82890 56. RY*( 9) F 4 0.00000 1.19018 57. RY*( 10) F 4 0.00001 2.59255 58. BD*( 1) N 1 - F 2 0.09664 0.04504 59. BD*( 1) N 1 - F 3 0.09664 0.04504 60. BD*( 1) N 1 - F 4 0.09664 0.04504 ------------------------------- Total Lewis 33.66848 ( 99.0249%) Valence non-Lewis 0.28991 ( 0.8527%) Rydberg non-Lewis 0.04161 ( 0.1224%) ------------------------------- Total unit 1 34.00000 (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 --- -5.8287 -5.7650 -5.7445 -0.0019 0.0240 0.0390 Low frequencies --- 481.9878 481.9888 643.9861 Diagonal vibrational polarizability: 6.5335687 6.5335631 1.1300314 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 E E A1 Frequencies -- 481.9878 481.9888 643.9861 Red. masses -- 18.7242 18.7242 18.2141 Frc consts -- 2.5629 2.5629 4.4505 IR Inten -- 0.5220 0.5220 2.7588 Atom AN X Y Z X Y Z X Y Z 1 7 -0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.00 -0.40 2 9 0.61 0.00 0.00 0.00 0.50 0.06 0.00 0.52 0.10 3 9 -0.22 0.48 -0.05 -0.48 -0.34 -0.03 0.45 -0.26 0.10 4 9 -0.22 -0.48 0.05 0.48 -0.34 -0.03 -0.45 -0.26 0.10 4 5 6 E E A1 Frequencies -- 930.5275 930.5297 1062.6609 Red. masses -- 15.2406 15.2406 15.2805 Frc consts -- 7.7752 7.7752 10.1666 IR Inten -- 208.2751 208.2759 39.9064 Atom AN X Y Z X Y Z X Y Z 1 7 0.87 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.86 2 9 -0.09 0.00 0.00 0.00 -0.34 0.21 0.00 0.20 -0.21 3 9 -0.27 0.11 0.18 0.11 -0.15 -0.11 0.17 -0.10 -0.21 4 9 -0.27 -0.11 -0.18 -0.11 -0.15 -0.11 -0.17 -0.10 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 70.99828 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 171.72255 171.72255 313.26761 X -0.28978 0.95709 0.00000 Y 0.95709 0.28978 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.50438 0.50438 0.27649 Rotational constants (GHZ): 10.50963 10.50963 5.76102 Zero-point vibrational energy 27105.5 (Joules/Mol) 6.47836 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 693.47 693.47 926.55 1338.82 1338.82 (Kelvin) 1528.93 Zero-point correction= 0.010324 (Hartree/Particle) Thermal correction to Energy= 0.013894 Thermal correction to Enthalpy= 0.014839 Thermal correction to Gibbs Free Energy= -0.014792 Sum of electronic and zero-point Energies= -354.060987 Sum of electronic and thermal Energies= -354.057416 Sum of electronic and thermal Enthalpies= -354.056472 Sum of electronic and thermal Free Energies= -354.086102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.719 10.715 62.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.697 Rotational 0.889 2.981 21.556 Vibrational 6.941 4.753 2.109 Vibration 1 0.838 1.290 0.705 Vibration 2 0.838 1.290 0.705 Q Log10(Q) Ln(Q) Total Bot 0.636361D+07 6.803704 15.666107 Total V=0 0.356756D+12 11.552371 26.600317 Vib (Bot) 0.235975D-04 -4.627134 -10.654369 Vib (Bot) 1 0.346401D+00 -0.460420 -1.060157 Vib (Bot) 2 0.346400D+00 -0.460422 -1.060160 Vib (V=0) 0.132292D+01 0.121534 0.279842 Vib (V=0) 1 0.110827D+01 0.044646 0.102801 Vib (V=0) 2 0.110827D+01 0.044646 0.102801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235140D+08 7.371327 16.973108 Rotational 0.114686D+05 4.059510 9.347368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000198963 2 9 0.000000000 0.000027350 0.000066321 3 9 -0.000023686 -0.000013675 0.000066321 4 9 0.000023686 -0.000013675 0.000066321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198963 RMS 0.000067716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081983 RMS 0.000063232 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 0.28244 R2 0.05625 0.28244 R3 0.05625 0.05625 0.28244 A1 0.01738 0.01738 -0.01206 0.11479 A2 0.03827 -0.00813 0.04266 -0.05704 0.40663 A3 -0.00813 0.03827 0.04266 -0.05704 0.02425 D1 0.02664 0.02664 0.01060 0.09020 0.05762 A3 D1 A3 0.40663 D1 0.05762 0.12697 ITU= 0 Eigenvalues --- 0.18687 0.21344 0.23768 0.36700 0.39512 Eigenvalues --- 0.50222 Angle between quadratic step and forces= 17.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015665 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00005 0.00000 0.00018 0.00018 2.61527 R2 2.61508 0.00005 0.00000 0.00018 0.00018 2.61527 R3 2.61508 0.00005 0.00000 0.00018 0.00018 2.61527 A1 1.77786 -0.00003 0.00000 -0.00020 -0.00020 1.77765 A2 1.77786 -0.00008 0.00000 -0.00020 -0.00020 1.77765 A3 1.77786 -0.00008 0.00000 -0.00020 -0.00020 1.77765 D1 1.83256 -0.00007 0.00000 -0.00033 -0.00033 1.83224 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.598548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3838 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 101.8637 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.8637 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 101.8637 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 104.9982 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|F3N1|DLK18|0 1-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||nf3_opt||0,1|N,0.,-0.0000000026,-0.4784329125|F,0.0000 000008,1.240622631,0.1346522126|F,-1.0744107177,-0.6203113188,0.134652 2126|F,1.0744107169,-0.6203113201,0.1346522126||Version=EM64W-G09RevD. 01|State=1-A1|HF=-354.0713107|RMSD=4.781e-010|RMSF=6.772e-005|ZeroPoin t=0.0103239|Thermal=0.0138944|Dipole=0.,0.,-0.036953|DipoleDeriv=1.423 2297,0.,0.,0.,1.4232349,0.000008,0.,0.0000123,0.6944312,-0.1424138,0., 0.,0.,-0.8063939,-0.0740406,0.,-0.4583774,-0.2314834,-0.6404034,-0.287 5138,0.064118,-0.2875137,-0.3084147,0.0370183,0.3969646,0.2291856,-0.2 314787,-0.6404034,0.2875138,-0.064118,0.2875137,-0.3084147,0.0370183,- 0.3969646,0.2291856,-0.2314787|Polar=15.6059924,0.,15.6059003,0.,0.000 0942,9.1130492|PG=C03V [C3(N1),3SGV(F1)]|NImag=0||0.32216905,0.,0.3221 7191,0.,0.00000205,0.43468431,-0.06294477,0.,0.,0.07034660,0.,-0.15183 458,-0.08154767,0.,0.25475219,0.,-0.10620584,-0.14489505,0.,0.07723234 ,0.08329218,-0.12961214,-0.03849002,0.07062146,-0.00370063,-0.03995480 ,-0.01085491,0.20865079,-0.03849060,-0.08516794,0.04077332,-0.04276528 ,-0.05145909,0.01448643,0.07984997,0.11644800,0.09197646,0.05310241,-0 .14489484,-0.01797307,0.00215742,0.03080143,-0.06688517,-0.03861617,0. 08329218,-0.12961214,0.03849002,-0.07062146,-0.00370063,0.03995480,0.0 1085491,-0.07533832,0.00140524,-0.00711816,0.20865079,0.03849060,-0.08 516794,0.04077332,0.04276528,-0.05145909,0.01448643,-0.00140524,0.0201 7860,-0.01664384,-0.07984997,0.11644800,-0.09197646,0.05310241,-0.1448 9484,0.01797307,0.00215742,0.03080143,0.00711816,-0.01664384,0.0308014 3,0.06688517,-0.03861617,0.08329218||0.,0.,0.00019896,0.,-0.00002735,- 0.00006632,0.00002369,0.00001368,-0.00006632,-0.00002369,0.00001368,-0 .00006632|||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 10:46:41 2019.