Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485857/Gau-16797.inp" -scrdir="/scratch/webmo-13362/485857/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16798. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --- NF3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.38399 B2 1.38399 B3 1.38399 A1 101.84895 A2 101.84895 D1 104.97444 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.383990 3 9 0 1.354501 0.000000 -0.284178 4 9 0 -0.349987 -1.308504 -0.284178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383990 0.000000 3 F 1.383991 2.148827 0.000000 4 F 1.383991 2.148827 2.148828 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 0.487123 2 9 0 -0.000000 1.240626 -0.126291 3 9 0 -1.074414 -0.620313 -0.126291 4 9 0 1.074414 -0.620313 -0.126291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5085913 10.5085913 5.7609895 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 132.1072773955 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= 2.20D-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 (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) (A1) (E) (E) (E) (E) (A1) (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=2565322. 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) = -354.071310700 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0067 ********************************************************************** 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 -- -24.76572 -24.76572 -24.76572 -14.62709 -1.35870 Alpha occ. eigenvalues -- -1.23345 -1.23345 -0.81873 -0.61984 -0.61984 Alpha occ. eigenvalues -- -0.57101 -0.47940 -0.47940 -0.43594 -0.43594 Alpha occ. eigenvalues -- -0.42227 -0.35153 Alpha virt. eigenvalues -- 0.01958 0.01958 0.02258 0.58306 0.58306 Alpha virt. eigenvalues -- 0.61684 0.66975 1.01707 1.01707 1.04367 Alpha virt. eigenvalues -- 1.04367 1.05575 1.22730 1.30393 1.31074 Alpha virt. eigenvalues -- 1.31074 1.35994 1.35994 1.41554 1.53149 Alpha virt. eigenvalues -- 1.53149 1.75694 1.81598 1.82055 1.82055 Alpha virt. eigenvalues -- 1.84346 1.84346 2.07326 2.07326 2.08574 Alpha virt. eigenvalues -- 2.10590 2.10590 2.12815 2.57313 2.57313 Alpha virt. eigenvalues -- 2.61043 2.94693 2.94693 2.99526 3.54785 Alpha virt. eigenvalues -- 3.96265 3.96265 5.04320 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76572 -24.76572 -24.76572 -14.62709 -1.35870 1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10495 2 2S 0.00000 0.00000 -0.00034 0.03360 0.24423 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 0.06202 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 0.00124 0.01089 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 0.24487 18 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00051 -0.00043 -0.00018 -0.06842 20 2PZ 0.00000 0.00025 0.00017 0.00012 0.02531 21 3S 0.00000 0.01180 0.00599 0.00006 0.23334 22 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 0.00100 -0.00005 -0.04894 24 3PZ 0.00000 -0.00019 -0.00018 -0.00016 0.01583 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 0.00320 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 -0.00942 31 3 F 1S 0.70219 -0.40541 0.57344 -0.00002 -0.11105 32 2S 0.01397 -0.00807 0.01210 0.00018 0.24487 33 2PX 0.00038 -0.00023 0.00038 0.00015 0.05926 34 2PY 0.00023 -0.00012 0.00022 0.00009 0.03421 35 2PZ 0.00022 -0.00013 0.00017 0.00012 0.02531 36 3S 0.01022 -0.00590 0.00599 0.00006 0.23334 37 3PX -0.00011 0.00015 -0.00086 0.00004 0.04238 38 3PY -0.00015 -0.00007 -0.00050 0.00003 0.02447 39 3PZ -0.00017 0.00010 -0.00018 -0.00016 0.01583 40 4XX -0.00564 0.00335 -0.00443 -0.00008 0.01655 41 4YY -0.00562 0.00315 -0.00422 0.00005 0.00590 42 4ZZ -0.00562 0.00325 -0.00412 0.00006 0.00320 43 4XY -0.00012 0.00001 -0.00021 -0.00013 0.01065 44 4XZ -0.00012 0.00006 -0.00011 -0.00012 0.00816 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 0.24487 48 2PX 0.00038 0.00023 -0.00038 -0.00015 -0.05926 49 2PY -0.00023 -0.00012 0.00022 0.00009 0.03421 50 2PZ -0.00022 -0.00013 0.00017 0.00012 0.02531 51 3S -0.01022 -0.00590 0.00599 0.00006 0.23334 52 3PX -0.00011 -0.00015 0.00086 -0.00004 -0.04238 53 3PY 0.00015 -0.00007 -0.00050 0.00003 0.02447 54 3PZ 0.00017 0.00010 -0.00018 -0.00016 0.01583 55 4XX 0.00564 0.00335 -0.00443 -0.00008 0.01655 56 4YY 0.00562 0.00315 -0.00422 0.00005 0.00590 57 4ZZ 0.00562 0.00325 -0.00412 0.00006 0.00320 58 4XY -0.00012 -0.00001 0.00021 0.00013 -0.01065 59 4XZ -0.00012 -0.00006 0.00011 0.00012 -0.00816 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 -- -1.23345 -1.23345 -0.81873 -0.61984 -0.61984 1 1 N 1S -0.00000 0.00000 -0.16415 0.00000 0.00000 2 2S -0.00000 0.00000 0.41014 0.00000 0.00000 3 2PX 0.00000 -0.13858 0.00000 0.00000 0.38355 4 2PY 0.13858 0.00000 0.00000 0.38355 0.00000 5 2PZ -0.00000 0.00000 -0.06353 0.00000 0.00000 6 3S 0.00000 0.00000 0.33786 -0.00000 0.00000 7 3PX 0.00000 -0.02020 0.00000 0.00000 0.13815 8 3PY 0.02020 0.00000 -0.00000 0.13815 0.00000 9 3PZ -0.00000 0.00000 -0.01750 0.00000 0.00000 10 4XX -0.01349 0.00000 -0.00263 -0.00650 0.00000 11 4YY 0.01349 0.00000 -0.00263 0.00650 0.00000 12 4ZZ -0.00000 0.00000 -0.00323 0.00000 0.00000 13 4XY 0.00000 0.01558 0.00000 0.00000 -0.00750 14 4XZ 0.00000 0.02124 0.00000 0.00000 -0.03114 15 4YZ -0.02124 0.00000 0.00000 -0.03114 0.00000 16 2 F 1S -0.18773 0.00000 0.08343 0.05561 0.00000 17 2S 0.42652 0.00000 -0.17006 -0.10648 0.00000 18 2PX 0.00000 -0.01401 0.00000 0.00000 0.18235 19 2PY -0.05706 0.00000 -0.16944 -0.32374 0.00000 20 2PZ 0.03195 0.00000 0.07994 0.21099 0.00000 21 3S 0.39358 0.00000 -0.28482 -0.22322 0.00000 22 3PX 0.00000 -0.00793 0.00000 0.00000 0.11345 23 3PY -0.03363 0.00000 -0.08615 -0.19131 0.00000 24 3PZ 0.01763 0.00000 0.04480 0.12146 0.00000 25 4XX 0.00659 0.00000 0.00214 0.00329 0.00000 26 4YY 0.02032 0.00000 0.02201 0.01866 0.00000 27 4ZZ 0.00949 0.00000 0.00733 0.00854 0.00000 28 4XY 0.00000 0.00236 0.00000 0.00000 -0.01240 29 4XZ 0.00000 -0.00094 0.00000 0.00000 0.00643 30 4YZ -0.00823 0.00000 -0.01090 -0.01339 0.00000 31 3 F 1S 0.09387 -0.16258 0.08343 -0.02780 -0.04816 32 2S -0.21326 0.36937 -0.17006 0.05324 0.09222 33 2PX -0.03077 0.03929 0.14674 -0.21914 -0.19722 34 2PY -0.00376 0.03077 0.08472 0.05582 -0.21914 35 2PZ -0.01597 0.02767 0.07994 -0.10550 -0.18273 36 3S -0.19679 0.34085 -0.28482 0.11161 0.19332 37 3PX -0.01800 0.02324 0.07461 -0.13196 -0.11512 38 3PY -0.00246 0.01800 0.04308 0.03726 -0.13196 39 3PZ -0.00882 0.01527 0.04480 -0.06073 -0.10519 40 4XX -0.00998 0.01374 0.01704 -0.01546 -0.00818 41 4YY -0.00348 0.00957 0.00711 0.00449 -0.01083 42 4ZZ -0.00475 0.00822 0.00733 -0.00427 -0.00739 43 4XY -0.00241 0.00653 0.00994 0.00153 -0.00976 44 4XZ -0.00397 0.00593 0.00944 -0.00858 -0.00843 45 4YZ -0.00135 0.00397 0.00545 0.00148 -0.00858 46 4 F 1S 0.09387 0.16258 0.08343 -0.02780 0.04816 47 2S -0.21326 -0.36937 -0.17006 0.05324 -0.09222 48 2PX 0.03077 0.03929 -0.14674 0.21914 -0.19722 49 2PY -0.00376 -0.03077 0.08472 0.05582 0.21914 50 2PZ -0.01597 -0.02767 0.07994 -0.10550 0.18273 51 3S -0.19679 -0.34085 -0.28482 0.11161 -0.19332 52 3PX 0.01800 0.02324 -0.07461 0.13196 -0.11512 53 3PY -0.00246 -0.01800 0.04308 0.03726 0.13196 54 3PZ -0.00882 -0.01527 0.04480 -0.06073 0.10519 55 4XX -0.00998 -0.01374 0.01704 -0.01546 0.00818 56 4YY -0.00348 -0.00957 0.00711 0.00449 0.01083 57 4ZZ -0.00475 -0.00822 0.00733 -0.00427 0.00739 58 4XY 0.00241 0.00653 -0.00994 -0.00153 -0.00976 59 4XZ 0.00397 0.00593 -0.00944 0.00858 -0.00843 60 4YZ -0.00135 -0.00397 0.00545 0.00148 0.00858 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.57101 -0.47940 -0.47940 -0.43594 -0.43594 1 1 N 1S -0.05328 -0.00000 0.00000 0.00000 0.00000 2 2S 0.12183 -0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.06776 0.00000 -0.03677 4 2PY -0.00000 0.06776 0.00000 -0.03677 0.00000 5 2PZ 0.35109 -0.00000 0.00000 0.00000 0.00000 6 3S 0.18093 0.00000 0.00000 -0.00000 0.00000 7 3PX 0.00000 0.00000 0.00243 0.00000 0.06369 8 3PY 0.00000 -0.00243 0.00000 0.06369 0.00000 9 3PZ 0.17801 -0.00000 0.00000 0.00000 0.00000 10 4XX 0.00963 -0.02893 0.00000 0.00892 0.00000 11 4YY 0.00963 0.02893 0.00000 -0.00892 0.00000 12 4ZZ -0.04054 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03341 0.00000 0.01030 14 4XZ 0.00000 0.00000 -0.00827 0.00000 0.01753 15 4YZ -0.00000 0.00827 0.00000 0.01753 0.00000 16 2 F 1S -0.00823 0.00350 0.00000 0.00174 0.00000 17 2S 0.01537 0.00791 0.00000 -0.01312 0.00000 18 2PX 0.00000 0.00000 0.42947 0.00000 0.24875 19 2PY 0.18517 -0.02066 0.00000 0.37849 0.00000 20 2PZ 0.22195 0.33012 0.00000 0.34641 0.00000 21 3S 0.03231 -0.03405 0.00000 -0.01225 0.00000 22 3PX 0.00000 0.00000 0.30132 0.00000 0.16094 23 3PY 0.11829 -0.00883 0.00000 0.26695 0.00000 24 3PZ 0.14725 0.22547 0.00000 0.22351 0.00000 25 4XX 0.00054 0.00123 0.00000 0.00062 0.00000 26 4YY -0.01402 0.00591 0.00000 -0.02195 0.00000 27 4ZZ 0.00907 0.01481 0.00000 0.00460 0.00000 28 4XY 0.00000 0.00000 -0.01532 0.00000 -0.00316 29 4XZ 0.00000 0.00000 0.00360 0.00000 0.00430 30 4YZ -0.01114 -0.01065 0.00000 -0.00127 0.00000 31 3 F 1S -0.00823 -0.00175 0.00303 -0.00087 -0.00151 32 2S 0.01537 -0.00396 0.00685 0.00656 0.01136 33 2PX -0.16036 0.17702 0.12286 0.05618 0.34606 34 2PY -0.09258 -0.32726 -0.17702 0.28119 0.05618 35 2PZ 0.22195 -0.16506 0.28589 -0.17320 -0.30000 36 3S 0.03231 0.01702 -0.02949 0.00612 0.01061 37 3PX -0.10244 0.12665 0.08195 0.04590 0.24045 38 3PY -0.05914 -0.22820 -0.12665 0.18744 0.04590 39 3PZ 0.14725 -0.11274 0.19526 -0.11176 -0.19357 40 4XX -0.01038 0.00758 0.00985 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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 0.56739 48 2PX 0.00000 0.00000 0.70767 49 2PY 0.00000 0.00000 0.00000 0.83329 50 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.85090 51 3S -0.04253 0.45717 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.23141 0.00000 -0.00000 53 3PY 0.00000 0.00000 0.00000 0.27845 -0.00000 54 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.28526 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 0.30643 53 3PY 0.00000 0.00000 0.37441 54 3PZ 0.00000 -0.00000 -0.00000 0.38559 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 0.95515 3 2PX 0.55380 4 2PY 0.55380 5 2PZ 0.90030 6 3S 0.74141 7 3PX 0.15680 8 3PY 0.15680 9 3PZ 0.30305 10 4XX 0.01157 11 4YY 0.01157 12 4ZZ -0.01276 13 4XY 0.02576 14 4XZ 0.02256 15 4YZ 0.02256 16 2 F 1S 1.99357 17 2S 0.96577 18 2PX 1.20610 19 2PY 0.90775 20 2PZ 1.15029 21 3S 0.98061 22 3PX 0.72204 23 3PY 0.53751 24 3PZ 0.67605 25 4XX 0.00488 26 4YY 0.03546 27 4ZZ 0.00936 28 4XY 0.00330 29 4XZ 0.00076 30 4YZ 0.00808 31 3 F 1S 1.99357 32 2S 0.96577 33 2PX 0.98234 34 2PY 1.13151 35 2PZ 1.15029 36 3S 0.98061 37 3PX 0.58364 38 3PY 0.67591 39 3PZ 0.67605 40 4XX 0.02637 41 4YY 0.01108 42 4ZZ 0.00936 43 4XY 0.00619 44 4XZ 0.00625 45 4YZ 0.00259 46 4 F 1S 1.99357 47 2S 0.96577 48 2PX 0.98234 49 2PY 1.13151 50 2PZ 1.15029 51 3S 0.98061 52 3PX 0.58364 53 3PY 0.67591 54 3PZ 0.67605 55 4XX 0.02637 56 4YY 0.01108 57 4ZZ 0.00936 58 4XY 0.00619 59 4XZ 0.00625 60 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112204 0.094404 0.094404 0.094404 2 F 0.094404 9.163784 -0.028330 -0.028330 3 F 0.094404 -0.028330 9.163784 -0.028330 4 F 0.094404 -0.028330 -0.028330 9.163784 Mulliken charges: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 Electronic spatial extent (au): = 199.4741 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0950 Tot= 0.0950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5690 YY= -19.5690 ZZ= -19.5075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0205 YY= -0.0205 ZZ= 0.0410 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2785 ZZZ= -3.4915 XYY= 0.0000 XXY= 0.2785 XXZ= -0.8972 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.8972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6088 YYYY= -73.6088 ZZZZ= -21.6568 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5594 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.5363 XXZZ= -15.4718 YYZZ= -15.4718 XXYZ= 0.5594 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321072773955D+02 E-N=-1.105999227666D+03 KE= 3.517123197665D+02 Symmetry A' KE= 2.435532770400D+02 Symmetry A" KE= 1.081590427265D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.765723 37.085044 2 (E)--O -24.765723 37.085044 3 (A1)--O -24.765723 37.089171 4 (A1)--O -14.627086 21.978834 5 (A1)--O -1.358704 3.108352 6 (E)--O -1.233451 3.871856 7 (E)--O -1.233451 3.871856 8 (A1)--O -0.818731 3.467761 9 (E)--O -0.619840 2.871840 10 (E)--O -0.619840 2.871840 11 (A1)--O -0.571013 2.426835 12 (E)--O -0.479398 3.189648 13 (E)--O -0.479398 3.189648 14 (E)--O -0.435942 3.480185 15 (E)--O -0.435942 3.480185 16 (A2)--O -0.422274 3.580947 17 (A1)--O -0.351527 3.207112 18 (E)--V 0.019579 3.656956 19 (E)--V 0.019579 3.656956 20 (A1)--V 0.022577 4.554477 21 (E)--V 0.583060 2.295710 22 (E)--V 0.583060 2.295710 23 (A1)--V 0.616844 2.251954 24 (A1)--V 0.669745 2.257430 25 (E)--V 1.017068 4.112367 26 (E)--V 1.017068 4.112367 27 (E)--V 1.043670 3.360189 28 (E)--V 1.043670 3.360189 29 (A1)--V 1.055754 4.068898 30 (A1)--V 1.227302 4.109856 31 (A2)--V 1.303934 4.393369 32 (E)--V 1.310739 4.249639 33 (E)--V 1.310739 4.249639 34 (E)--V 1.359942 2.724601 35 (E)--V 1.359942 2.724601 36 (A1)--V 1.415538 2.858889 37 (E)--V 1.531488 3.338732 38 (E)--V 1.531488 3.338732 39 (A1)--V 1.756943 2.813279 40 (A2)--V 1.815984 2.857774 41 (E)--V 1.820545 2.935185 42 (E)--V 1.820545 2.935185 43 (E)--V 1.843457 2.927506 44 (E)--V 1.843457 2.927506 45 (E)--V 2.073261 3.661683 46 (E)--V 2.073261 3.661683 47 (A2)--V 2.085741 3.473844 48 (E)--V 2.105896 4.477138 49 (E)--V 2.105896 4.477138 50 (A1)--V 2.128148 3.758210 51 (E)--V 2.573130 3.883768 52 (E)--V 2.573130 3.883768 53 (A1)--V 2.610427 4.217333 54 (E)--V 2.946931 5.438557 55 (E)--V 2.946931 5.438557 56 (A1)--V 2.995260 7.309629 57 (A1)--V 3.547845 7.872920 58 (E)--V 3.962645 11.081778 59 (E)--V 3.962645 11.081778 60 (A1)--V 5.043197 13.611507 Total kinetic energy from orbitals= 3.517123197665D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: NF3 Storage needed: 11124 in NPA, 14611 in NBO ( 104857488 available) GSVD: LWork= 2256 too small for GESVD, short by 216 words or 216 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.56096 2 N 1 S Val( 2S) 1.60449 -0.73368 3 N 1 S Ryd( 3S) 0.01022 1.60349 4 N 1 S Ryd( 4S) 0.00013 4.00742 5 N 1 px Val( 2p) 0.69990 -0.27080 6 N 1 px Ryd( 3p) 0.00846 0.70181 7 N 1 py Val( 2p) 0.69990 -0.27080 8 N 1 py Ryd( 3p) 0.00846 0.70181 9 N 1 pz Val( 2p) 1.28837 -0.32367 10 N 1 pz Ryd( 3p) 0.00468 0.70284 11 N 1 dxy Ryd( 3d) 0.00299 2.17138 12 N 1 dxz Ryd( 3d) 0.00340 2.21257 13 N 1 dyz Ryd( 3d) 0.00340 2.21257 14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17138 15 N 1 dz2 Ryd( 3d) 0.00262 2.04433 16 F 2 S Cor( 1S) 1.99996 -24.55564 17 F 2 S Val( 2S) 1.89755 -1.31498 18 F 2 S Ryd( 3S) 0.00211 1.53611 19 F 2 S Ryd( 4S) 0.00019 3.36187 20 F 2 px Val( 2p) 1.94024 -0.45068 21 F 2 px Ryd( 3p) 0.00026 1.22899 22 F 2 py Val( 2p) 1.51900 -0.44273 23 F 2 py Ryd( 3p) 0.00054 1.51556 24 F 2 pz Val( 2p) 1.85450 -0.44694 25 F 2 pz Ryd( 3p) 0.00041 1.27113 26 F 2 dxy Ryd( 3d) 0.00127 1.96845 27 F 2 dxz Ryd( 3d) 0.00025 1.89010 28 F 2 dyz Ryd( 3d) 0.00162 2.20728 29 F 2 dx2y2 Ryd( 3d) 0.00136 2.37434 30 F 2 dz2 Ryd( 3d) 0.00076 1.96536 31 F 3 S Cor( 1S) 1.99996 -24.55564 32 F 3 S Val( 2S) 1.89755 -1.31498 33 F 3 S Ryd( 3S) 0.00211 1.53611 34 F 3 S Ryd( 4S) 0.00019 3.36187 35 F 3 px Val( 2p) 1.62431 -0.44472 36 F 3 px Ryd( 3p) 0.00047 1.44392 37 F 3 py Val( 2p) 1.83493 -0.44869 38 F 3 py Ryd( 3p) 0.00033 1.30063 39 F 3 pz Val( 2p) 1.85450 -0.44694 40 F 3 pz Ryd( 3p) 0.00041 1.27113 41 F 3 dxy Ryd( 3d) 0.00133 2.27287 42 F 3 dxz Ryd( 3d) 0.00128 2.12798 43 F 3 dyz Ryd( 3d) 0.00059 1.96939 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.06992 45 F 3 dz2 Ryd( 3d) 0.00076 1.96536 46 F 4 S Cor( 1S) 1.99996 -24.55564 47 F 4 S Val( 2S) 1.89755 -1.31498 48 F 4 S Ryd( 3S) 0.00211 1.53611 49 F 4 S Ryd( 4S) 0.00019 3.36187 50 F 4 px Val( 2p) 1.62431 -0.44472 51 F 4 px Ryd( 3p) 0.00047 1.44392 52 F 4 py Val( 2p) 1.83493 -0.44869 53 F 4 py Ryd( 3p) 0.00033 1.30063 54 F 4 pz Val( 2p) 1.85450 -0.44694 55 F 4 pz Ryd( 3p) 0.00041 1.27113 56 F 4 dxy Ryd( 3d) 0.00133 2.27287 57 F 4 dxz Ryd( 3d) 0.00128 2.12798 58 F 4 dyz Ryd( 3d) 0.00059 1.96939 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.06992 60 F 4 dz2 Ryd( 3d) 0.00076 1.96536 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.66004 1.99996 4.29266 0.04734 6.33996 F 2 -0.22001 1.99996 7.21128 0.00877 9.22001 F 3 -0.22001 1.99996 7.21128 0.00877 9.22001 F 4 -0.22001 1.99996 7.21128 0.00877 9.22001 ======================================================================= * Total * 0.00000 7.99984 25.92650 0.07367 34.00000 Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92650 ( 99.7173% of 26) Natural Minimal Basis 33.92633 ( 99.7833% of 34) Natural Rydberg Basis 0.07367 ( 0.2167% 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 33.66855 0.33145 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66871 ( 98.726% of 26) ================== ============================ Total Lewis 33.66855 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28986 ( 0.853% of 34) Rydberg non-Lewis 0.04159 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33145 ( 0.975% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99187) BD ( 1) N 1 - F 2 ( 35.53%) 0.5960* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) -0.0001 -0.3453 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4598 -0.0010 -0.0000 -0.0000 0.0506 0.0313 -0.0041 ( 64.47%) 0.8030* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) -0.0000 -0.3798 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4089 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 2. (1.99187) BD ( 1) N 1 - F 3 ( 35.53%) 0.5960* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) -0.0001 -0.3453 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4598 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 64.47%) 0.8030* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) -0.0000 -0.3798 0.0281 -0.0012 -0.7174 0.0057 -0.4142 0.0033 -0.4089 0.0006 -0.0250 -0.0213 -0.0123 -0.0144 0.0117 3. (1.99187) BD ( 1) N 1 - F 4 ( 35.53%) 0.5960* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) 0.0001 0.3453 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4598 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 64.47%) 0.8030* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3798 -0.0281 0.0012 -0.7174 0.0057 0.4142 -0.0033 0.4089 -0.0006 -0.0250 -0.0213 0.0123 0.0144 -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( 64.12%)p 0.56( 35.85%)d 0.00( 0.03%) 0.0000 0.8003 0.0270 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.5977 -0.0350 0.0000 0.0000 -0.0000 -0.0000 -0.0172 9. (1.99637) LP ( 1) F 2 s( 83.57%)p 0.20( 16.43%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.0000 0.0000 0.2693 -0.0036 -0.3029 0.0011 0.0000 0.0000 0.0030 -0.0006 -0.0023 10. (1.96027) LP ( 2) F 2 s( 1.99%)p49.22( 97.96%)d 0.03( 0.05%) -0.0001 0.1410 -0.0043 -0.0001 0.0000 0.0000 0.4893 0.0032 0.8603 0.0010 0.0000 0.0000 -0.0142 0.0106 0.0149 11. (1.94147) 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( 83.57%)p 0.20( 16.43%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 -0.2332 0.0032 -0.1346 0.0018 -0.3029 0.0011 0.0005 -0.0026 -0.0015 0.0003 -0.0023 13. (1.96027) LP ( 2) F 3 s( 1.99%)p49.22( 97.96%)d 0.03( 0.05%) -0.0001 0.1410 -0.0043 -0.0001 -0.4238 -0.0028 -0.2447 -0.0016 0.8603 0.0010 -0.0092 0.0123 0.0071 -0.0053 0.0149 14. (1.94147) 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( 83.57%)p 0.20( 16.43%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.2332 -0.0032 -0.1346 0.0018 -0.3029 0.0011 -0.0005 0.0026 -0.0015 0.0003 -0.0023 16. (1.96027) LP ( 2) F 4 s( 1.99%)p49.22( 97.96%)d 0.03( 0.05%) -0.0001 0.1410 -0.0043 -0.0001 0.4238 0.0028 -0.2447 -0.0016 0.8603 0.0010 0.0092 -0.0123 0.0071 -0.0053 0.0149 17. (1.94147) 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. (0.00911) 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. (0.00911) 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. (0.00566) RY*( 3) N 1 s( 54.15%)p 0.49( 26.37%)d 0.36( 19.48%) -0.0000 0.0415 0.7343 0.0241 0.0000 0.0000 -0.0000 -0.0000 -0.0460 0.5114 -0.0000 0.0000 -0.0000 0.0000 0.4414 21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.45%)d17.33( 94.55%) -0.0000 -0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 -0.0000 0.0000 -0.0000 0.8331 -0.5015 -0.0000 -0.0000 -0.0000 22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.45%)d17.33( 94.55%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0128 0.2332 -0.0000 0.0000 -0.0000 -0.0000 -0.5015 0.8331 0.0000 23. (0.00163) RY*( 6) N 1 s( 8.39%)p 5.34( 44.80%)d 5.58( 46.82%) 0.0000 0.0092 -0.0640 0.2823 -0.0000 -0.0000 0.0000 0.0000 0.0102 0.6692 -0.0000 -0.0000 0.0000 0.0000 -0.6842 24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0551 0.2603 -0.0000 -0.0000 -0.0000 -0.0000 0.4432 0.8560 0.0000 0.0000 -0.0000 25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0551 0.2603 0.0000 0.0000 0.0000 -0.0000 0.8560 0.4432 0.0000 26. (0.00000) RY*( 9) N 1 s( 46.69%)p 0.61( 28.38%)d 0.53( 24.93%) 27. (0.00000) RY*(10) N 1 s( 90.10%)p 0.01( 1.17%)d 0.10( 8.73%) 28. (0.00194) RY*( 1) F 2 s( 63.69%)p 0.38( 24.50%)d 0.19( 11.81%) -0.0000 0.0022 0.7959 0.0586 0.0000 0.0000 -0.0204 -0.4936 0.0089 -0.0310 0.0000 0.0000 -0.2754 0.0093 0.2052 29. (0.00060) RY*( 2) F 2 s( 27.93%)p 2.40( 66.99%)d 0.18( 5.09%) -0.0000 0.0002 0.0821 0.5220 0.0000 0.0000 -0.0014 -0.0120 0.0061 0.8183 0.0000 0.0000 0.1693 -0.0367 -0.1445 30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.40%)d 0.98( 49.60%) 0.0000 0.0000 0.0000 0.0000 0.0157 -0.7097 0.0000 0.0000 0.0000 0.0000 0.6997 0.0804 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.52%)d 1.41( 58.48%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.6441 0.0000 0.0000 0.0000 0.0000 0.6906 -0.3283 0.0000 0.0000 0.0000 32. (0.00021) RY*( 5) F 2 s( 11.52%)p 0.41( 4.76%)d 7.27( 83.72%) -0.0000 0.0083 0.2866 -0.1815 0.0000 0.0000 -0.0175 -0.1603 0.0286 -0.1441 0.0000 0.0000 0.7792 0.2052 -0.4336 33. (0.00006) RY*( 6) F 2 s( 9.85%)p 0.85( 8.33%)d 8.31( 81.82%) 34. (0.00001) RY*( 7) F 2 s( 26.79%)p 0.22( 6.01%)d 2.51( 67.20%) 35. (0.00000) RY*( 8) F 2 s( 35.80%)p 0.60( 21.47%)d 1.19( 42.74%) 36. (0.00000) RY*( 9) F 2 s( 24.37%)p 2.80( 68.22%)d 0.30( 7.41%) 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( 63.69%)p 0.38( 24.50%)d 0.19( 11.81%) 0.0000 0.0022 0.7959 0.0586 0.0177 0.4274 0.0102 0.2468 0.0089 -0.0310 -0.0081 0.2385 0.1377 -0.0047 0.2052 39. (0.00060) RY*( 2) F 3 s( 27.93%)p 2.40( 66.99%)d 0.18( 5.09%) -0.0000 0.0002 0.0821 0.5220 0.0012 0.0104 0.0007 0.0060 0.0061 0.8183 0.0318 -0.1466 -0.0847 0.0184 -0.1445 40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.40%)d 0.98( 49.60%) -0.0000 0.0000 -0.0000 0.0000 0.0079 -0.3549 -0.0136 0.6146 0.0000 -0.0000 0.3498 0.0402 -0.0697 -0.6060 0.0000 41. (0.00021) RY*( 4) F 3 s( 11.33%)p 0.47( 5.36%)d 7.35( 83.31%) -0.0000 0.0082 0.2843 -0.1800 0.0138 0.0965 0.0107 0.1507 0.0283 -0.1429 -0.2204 -0.6483 -0.4227 -0.0253 -0.4301 42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.92%)d99.99( 58.89%) -0.0000 0.0011 0.0366 -0.0232 0.0112 0.3371 -0.0149 -0.5430 0.0036 -0.0184 0.3198 -0.2490 0.2322 -0.6063 -0.0554 43. (0.00006) RY*( 6) F 3 s( 9.85%)p 0.85( 8.33%)d 8.31( 81.82%) 44. (0.00001) RY*( 7) F 3 s( 61.35%)p 0.45( 27.73%)d 0.18( 10.93%) 45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 46. (0.00000) RY*( 9) F 3 s( 25.36%)p 2.56( 64.82%)d 0.39( 9.82%) 47. (0.00001) RY*(10) F 3 s( 0.14%)p20.53( 2.86%)d99.99( 97.00%) 48. (0.00194) RY*( 1) F 4 s( 63.69%)p 0.38( 24.50%)d 0.19( 11.81%) -0.0000 0.0022 0.7959 0.0586 -0.0177 -0.4274 0.0102 0.2468 0.0089 -0.0310 0.0081 -0.2385 0.1377 -0.0047 0.2052 49. (0.00060) RY*( 2) F 4 s( 27.93%)p 2.40( 66.99%)d 0.18( 5.09%) -0.0000 0.0002 0.0821 0.5220 -0.0012 -0.0104 0.0007 0.0060 0.0061 0.8183 -0.0318 0.1466 -0.0847 0.0184 -0.1445 50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.40%)d 0.98( 49.60%) 0.0000 0.0000 -0.0000 0.0000 -0.0079 0.3549 -0.0136 0.6146 0.0000 -0.0000 -0.3498 -0.0402 -0.0697 -0.6060 0.0000 51. (0.00021) RY*( 4) F 4 s( 11.33%)p 0.47( 5.36%)d 7.35( 83.31%) -0.0000 0.0082 0.2843 -0.1800 -0.0138 -0.0965 0.0107 0.1507 0.0283 -0.1429 0.2204 0.6483 -0.4227 -0.0253 -0.4301 52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.92%)d99.99( 58.89%) -0.0000 0.0011 0.0366 -0.0232 -0.0112 -0.3371 -0.0149 -0.5430 0.0036 -0.0184 -0.3198 0.2490 0.2322 -0.6063 -0.0554 53. (0.00006) RY*( 6) F 4 s( 9.85%)p 0.85( 8.33%)d 8.31( 81.82%) 54. (0.00001) RY*( 7) F 4 s( 61.35%)p 0.45( 27.73%)d 0.18( 10.93%) 55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 56. (0.00000) RY*( 9) F 4 s( 25.36%)p 2.56( 64.82%)d 0.39( 9.82%) 57. (0.00001) RY*(10) F 4 s( 0.14%)p20.53( 2.86%)d99.99( 97.00%) 58. (0.09662) BD*( 1) N 1 - F 2 ( 64.47%) 0.8030* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) -0.0001 -0.3453 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4598 -0.0010 -0.0000 -0.0000 0.0506 0.0313 -0.0041 ( 35.53%) -0.5960* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) -0.0000 -0.3798 0.0281 -0.0012 0.0000 0.0000 0.8284 -0.0066 -0.4089 0.0006 0.0000 0.0000 0.0246 0.0289 0.0117 59. (0.09662) BD*( 1) N 1 - F 3 ( 64.47%) 0.8030* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) -0.0001 -0.3453 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4598 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 35.53%) -0.5960* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) -0.0000 -0.3798 0.0281 -0.0012 -0.7174 0.0057 -0.4142 0.0033 -0.4089 0.0006 -0.0250 -0.0213 -0.0123 -0.0144 0.0117 60. (0.09662) BD*( 1) N 1 - F 4 ( 64.47%) 0.8030* N 1 s( 12.19%)p 7.17( 87.46%)d 0.03( 0.36%) 0.0001 0.3453 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4598 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 35.53%) -0.5960* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3798 -0.0281 0.0012 -0.7174 0.0057 0.4142 -0.0033 0.4089 -0.0006 -0.0250 -0.0213 0.0123 0.0144 -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 3 116.3 210.0 118.1 210.0 1.8 -- -- -- 3. BD ( 1) N 1 - F 4 116.3 330.0 118.1 330.0 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 -- -- 29.8 210.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 29.8 330.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 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 7.71 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.71 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 0.78 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 7.71 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.71 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 0.78 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 7.71 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.71 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 1.99187 -0.91154 59(g),60(g),38(v),48(v) 19(g) 2. BD ( 1) N 1 - F 3 1.99187 -0.91154 58(g),60(g),28(v),48(v) 3. BD ( 1) N 1 - F 4 1.99187 -0.91154 58(g),59(g),28(v),38(v) 4. CR ( 1) N 1 1.99996 -14.56086 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 -0.61573 9. LP ( 1) F 2 1.99637 -1.17880 19(v),20(v) 10. LP ( 2) F 2 1.96027 -0.46764 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.94147 -0.45131 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99637 -1.17880 18(v),20(v),19(v) 13. LP ( 2) F 3 1.96027 -0.46764 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.94147 -0.45131 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99637 -1.17880 18(v),20(v),19(v) 16. LP ( 2) F 4 1.96027 -0.46764 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.94147 -0.45131 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.00911 0.90670 19. RY*( 2) N 1 0.00911 0.90670 20. RY*( 3) N 1 0.00566 1.43140 21. RY*( 4) N 1 0.00247 1.91742 22. RY*( 5) N 1 0.00247 1.91742 23. RY*( 6) N 1 0.00163 1.48874 24. RY*( 7) N 1 0.00052 2.24519 25. RY*( 8) N 1 0.00052 2.24519 26. RY*( 9) N 1 0.00000 1.49686 27. RY*( 10) N 1 0.00000 3.92712 28. RY*( 1) F 2 0.00194 1.92600 29. RY*( 2) F 2 0.00060 1.71766 30. RY*( 3) F 2 0.00033 1.65584 31. RY*( 4) F 2 0.00022 1.60068 32. RY*( 5) F 2 0.00021 2.05797 33. RY*( 6) F 2 0.00006 1.83705 34. RY*( 7) F 2 0.00001 2.98673 35. RY*( 8) F 2 0.00000 2.42125 36. RY*( 9) F 2 0.00000 1.28162 37. RY*( 10) F 2 0.00000 1.83164 38. RY*( 1) F 3 0.00194 1.92600 39. RY*( 2) F 3 0.00060 1.71766 40. RY*( 3) F 3 0.00033 1.65584 41. RY*( 4) F 3 0.00021 2.05051 42. RY*( 5) F 3 0.00022 1.60814 43. RY*( 6) F 3 0.00006 1.83705 44. RY*( 7) F 3 0.00001 2.90979 45. RY*( 8) F 3 0.00000 1.82885 46. RY*( 9) F 3 0.00000 1.18991 47. RY*( 10) F 3 0.00001 2.59269 48. RY*( 1) F 4 0.00194 1.92600 49. RY*( 2) F 4 0.00060 1.71766 50. RY*( 3) F 4 0.00033 1.65584 51. RY*( 4) F 4 0.00021 2.05051 52. RY*( 5) F 4 0.00022 1.60814 53. RY*( 6) F 4 0.00006 1.83705 54. RY*( 7) F 4 0.00001 2.90979 55. RY*( 8) F 4 0.00000 1.82885 56. RY*( 9) F 4 0.00000 1.18991 57. RY*( 10) F 4 0.00001 2.59269 58. BD*( 1) N 1 - F 2 0.09662 0.04488 59. BD*( 1) N 1 - F 3 0.09662 0.04488 60. BD*( 1) N 1 - F 4 0.09662 0.04488 ------------------------------- Total Lewis 33.66855 ( 99.0251%) Valence non-Lewis 0.28986 ( 0.8525%) Rydberg non-Lewis 0.04159 ( 0.1223%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\F3N1\CESCHWARZ\16-Jun-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\NF 3\\0,1\N\F,1,1.383990465\F,1,1.38399075,2,101.8489539\F,1,1.38399075,2 ,101.8489539,3,104.9744365,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 354.0713107\RMSD=6.774e-09\Dipole=-0.0204076,0.0265834,-0.0165703\Quad rupole=-0.0016165,0.0078725,-0.006256,-0.0177383,0.0110569,-0.0144029\ PG=C03V [C3(N1),3SGV(F1)]\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:18:46 2020.