Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324054/Gau-28320.inp" -scrdir="/scratch/webmo-13362/324054/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28321. 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. 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 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: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------- OF Radical ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O F 1 B1 Variables: B1 1.35147 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.351468 --------------------------------------------------------------------- Stoichiometry FO(2) Framework group C*V[C*(OF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.715483 2 9 0 0.000000 0.000000 0.635985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 31.8633736 31.8633736 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 28.1921281292 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 7.89D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) Virtual (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2014825. 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(UB3LYP) = -174.936955425 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) (?A) Virtual (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (PI) (SG) (PI) (?B) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (?B) (?B) (?B) (?B) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (?B) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) Virtual (?A) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?C) (?C) (PI) (PI) (?C) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -24.79330 -19.30154 -1.34003 -0.97072 -0.58557 Alpha occ. eigenvalues -- -0.57425 -0.54094 -0.40693 -0.35304 Alpha virt. eigenvalues -- -0.05522 0.07406 0.13664 0.14123 0.14410 Alpha virt. eigenvalues -- 0.21880 0.24089 0.24472 0.41369 0.92296 Alpha virt. eigenvalues -- 0.93544 0.95767 1.18794 1.20781 1.22703 Alpha virt. eigenvalues -- 1.25462 1.35733 1.35898 1.37882 1.40155 Alpha virt. eigenvalues -- 1.84588 1.96754 1.96779 1.98592 2.40252 Alpha virt. eigenvalues -- 2.42404 2.91194 4.75752 4.81691 5.10542 Alpha virt. eigenvalues -- 6.17224 6.18943 6.48653 6.54522 6.54566 Alpha virt. eigenvalues -- 6.65465 6.71102 7.02038 8.93743 8.93749 Alpha virt. eigenvalues -- 9.09650 9.11309 9.54405 49.60938 66.68608 Beta occ. eigenvalues -- -24.78741 -19.27713 -1.31961 -0.91471 -0.56739 Beta occ. eigenvalues -- -0.53211 -0.50875 -0.33247 Beta virt. eigenvalues -- -0.20010 -0.03422 0.07781 0.14584 0.14589 Beta virt. eigenvalues -- 0.15078 0.21996 0.24523 0.24627 0.41409 Beta virt. eigenvalues -- 0.94582 0.96764 0.98717 1.20406 1.22996 Beta virt. eigenvalues -- 1.23191 1.27049 1.39805 1.40216 1.40495 Beta virt. eigenvalues -- 1.40557 1.85184 1.97991 1.98050 2.00549 Beta virt. eigenvalues -- 2.42587 2.42670 2.92073 4.83658 4.86279 Beta virt. eigenvalues -- 5.12252 6.19368 6.19757 6.49615 6.63382 Beta virt. eigenvalues -- 6.64586 6.72634 6.75216 7.05606 8.95962 Beta virt. eigenvalues -- 8.96016 9.11402 9.11716 9.54942 49.63403 Beta virt. eigenvalues -- 66.69171 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.79330 -19.30154 -1.34003 -0.97072 -0.58557 1 1 O 1S 0.00000 0.55101 -0.05650 -0.11289 -0.03837 2 2S -0.00002 0.47011 -0.09064 -0.18261 -0.06230 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00008 0.00128 0.05186 -0.00253 -0.19492 6 3S -0.00020 0.01292 0.26640 0.55923 0.19668 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00051 -0.00015 0.08430 0.00432 -0.29322 10 4S 0.00198 -0.00729 0.15155 0.42967 0.20972 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00160 -0.00124 0.02350 0.00985 -0.18550 14 5S -0.00654 0.00134 0.07590 -0.01419 0.00530 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00314 0.00001 0.03533 -0.01010 -0.01563 18 6D 0 0.00000 -0.00004 0.00597 -0.00163 -0.00921 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00049 -0.00212 -0.00461 -0.00177 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00059 -0.00044 0.01558 0.00177 -0.02673 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00012 -0.00436 -0.01007 -0.00487 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.54763 -0.00001 -0.10977 0.06886 -0.01729 29 2S 0.47195 -0.00002 -0.17761 0.11231 -0.02835 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00090 0.00000 -0.04593 -0.07352 0.23281 33 3S 0.01253 0.00005 0.53067 -0.34923 0.08986 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00008 -0.00025 -0.07614 -0.10808 0.34271 37 4S -0.00917 0.00108 0.40183 -0.31066 0.08983 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00202 -0.00063 -0.04714 -0.05325 0.25764 41 5S 0.00967 0.00085 -0.11482 0.00029 0.06812 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00291 -0.00091 0.04616 0.00245 -0.00265 45 6D 0 0.00015 0.00010 0.00277 0.00318 -0.00409 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00011 0.00000 -0.00082 0.00055 -0.00022 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00061 -0.00015 0.01750 0.01029 -0.01899 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00003 -0.00001 -0.00222 0.00149 -0.00030 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.57425 -0.54094 -0.40693 -0.35304 -0.05522 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.03563 2 2S 0.00000 0.00000 0.00000 0.00000 0.05892 3 2PX 0.00000 0.15275 0.00000 0.29108 0.00000 4 2PY 0.19140 0.00000 0.27551 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.26002 6 3S 0.00000 0.00000 0.00000 0.00000 -0.20467 7 3PX 0.00000 0.22369 0.00000 0.41938 0.00000 8 3PY 0.28313 0.00000 0.40171 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38318 10 4S 0.00000 0.00000 0.00000 0.00000 -0.39142 11 4PX 0.00000 0.16740 0.00000 0.37091 0.00000 12 4PY 0.20497 0.00000 0.33413 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.44916 14 5S 0.00000 0.00000 0.00000 0.00000 -0.44014 15 5PX 0.00000 0.01595 0.00000 0.06531 0.00000 16 5PY 0.01326 0.00000 0.03959 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.43914 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00625 19 6D+1 0.00000 0.00514 0.00000 0.00126 0.00000 20 6D-1 0.00530 0.00000 0.00057 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00174 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.02894 24 7D+1 0.00000 0.02322 0.00000 0.00289 0.00000 25 7D-1 0.02396 0.00000 -0.00079 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00376 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03616 29 2S 0.00000 0.00000 0.00000 0.00000 -0.06048 30 2PX 0.00000 0.27406 0.00000 -0.18945 0.00000 31 2PY 0.24991 0.00000 -0.22179 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.22398 33 3S 0.00000 0.00000 0.00000 0.00000 0.21364 34 3PX 0.00000 0.39352 0.00000 -0.26977 0.00000 35 3PY 0.36000 0.00000 -0.31641 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32373 37 4S 0.00000 0.00000 0.00000 0.00000 0.31670 38 4PX 0.00000 0.32010 0.00000 -0.24265 0.00000 39 4PY 0.28560 0.00000 -0.27865 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.35576 41 5S 0.00000 0.00000 0.00000 0.00000 0.54786 42 5PX 0.00000 0.03112 0.00000 -0.05909 0.00000 43 5PY 0.02402 0.00000 -0.05183 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.37216 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00387 46 6D+1 0.00000 -0.00305 0.00000 -0.00082 0.00000 47 6D-1 -0.00312 0.00000 -0.00053 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00034 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 -0.02077 51 7D+1 0.00000 -0.01980 0.00000 -0.00871 0.00000 52 7D-1 -0.01976 0.00000 -0.00447 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00046 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.07406 0.13664 0.14123 0.14410 0.21880 1 1 O 1S 0.03151 0.00000 -0.00534 0.00000 -0.01005 2 2S 0.05098 0.00000 -0.00833 0.00000 -0.01525 3 2PX 0.00000 0.00000 0.00000 -0.11262 0.00000 4 2PY 0.00000 -0.10814 0.00000 0.00000 0.00000 5 2PZ 0.01825 0.00000 -0.14989 0.00000 0.01433 6 3S -0.14228 0.00000 0.02122 0.00000 0.02090 7 3PX 0.00000 0.00000 0.00000 -0.11149 0.00000 8 3PY 0.00000 -0.11096 0.00000 0.00000 0.00000 9 3PZ -0.00733 0.00000 -0.19664 0.00000 0.00100 10 4S -0.67993 0.00000 0.16176 0.00000 0.53199 11 4PX 0.00000 0.00000 0.00000 -0.42475 0.00000 12 4PY 0.00000 -0.39024 0.00000 0.00000 0.00000 13 4PZ 0.08596 0.00000 -0.51896 0.00000 0.08204 14 5S 2.90314 0.00000 1.16637 0.00000 -1.37570 15 5PX 0.00000 0.00000 0.00000 1.17968 0.00000 16 5PY 0.00000 1.16655 0.00000 0.00000 0.00000 17 5PZ 0.78836 0.00000 1.83363 0.00000 -1.38567 18 6D 0 -0.00052 0.00000 0.00361 0.00000 0.00658 19 6D+1 0.00000 0.00000 0.00000 -0.00213 0.00000 20 6D-1 0.00000 -0.00213 0.00000 0.00000 0.00000 21 6D+2 0.00168 0.00000 -0.00034 0.00000 -0.00054 22 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0.03440 0.03711 -0.00271 15 5PX 0.05312 0.02374 0.02938 -0.00564 16 5PY 0.01888 0.01320 0.00568 0.00752 17 5PZ 0.03649 0.01749 0.01900 -0.00151 18 6D 0 0.00146 0.00073 0.00073 0.00000 19 6D+1 0.00034 0.00017 0.00017 0.00001 20 6D-1 0.00035 0.00017 0.00018 0.00000 21 6D+2 0.00008 0.00006 0.00002 0.00004 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01581 0.00821 0.00760 0.00061 24 7D+1 0.00867 0.00432 0.00436 -0.00004 25 7D-1 0.01020 0.00454 0.00566 -0.00112 26 7D+2 0.00020 0.00017 0.00002 0.00015 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 1.07745 0.53868 0.53877 -0.00009 29 2S 0.91714 0.45860 0.45854 0.00005 30 2PX 0.46545 0.23319 0.23226 0.00092 31 2PY 0.41525 0.23445 0.18081 0.05364 32 2PZ 0.27684 0.13553 0.14131 -0.00578 33 3S 1.11941 0.56242 0.55699 0.00542 34 3PX 0.88483 0.44314 0.44169 0.00145 35 3PY 0.80289 0.44570 0.35718 0.08852 36 3PZ 0.59219 0.29044 0.30175 -0.01131 37 4S 0.89065 0.44330 0.44735 -0.00405 38 4PX 0.60162 0.29990 0.30172 -0.00181 39 4PY 0.57890 0.29730 0.28160 0.01569 40 4PZ 0.36172 0.17624 0.18548 -0.00924 41 5S -0.11843 -0.06009 -0.05834 -0.00175 42 5PX 0.03025 0.01526 0.01500 0.00026 43 5PY 0.03678 0.01511 0.02167 -0.00656 44 5PZ -0.02352 -0.01194 -0.01158 -0.00036 45 6D 0 0.00048 0.00024 0.00024 0.00001 46 6D+1 0.00015 0.00008 0.00008 0.00000 47 6D-1 0.00013 0.00008 0.00006 0.00002 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.01088 0.00545 0.00543 0.00001 51 7D+1 0.00659 0.00319 0.00341 -0.00022 52 7D-1 0.00464 0.00280 0.00184 0.00096 53 7D+2 0.00001 0.00001 0.00000 0.00001 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.031384 0.036320 2 F 0.036320 8.895975 Atomic-Atomic Spin Densities. 1 2 1 O 0.956782 -0.082590 2 F -0.082590 0.208397 Mulliken charges and spin densities: 1 2 1 O -0.067705 0.874192 2 F 0.067705 0.125808 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.067705 0.874192 2 F 0.067705 0.125808 Electronic spatial extent (au): = 49.8248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0128 Tot= 0.0128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5671 YY= -9.5360 ZZ= -9.7571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6137 YY= 0.4174 ZZ= 0.1963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8989 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1265 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4367 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.6655 YYYY= -6.2991 ZZZZ= -31.4368 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3274 XXZZ= -7.5337 YYZZ= -6.6066 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.819212812918D+01 E-N=-4.726991889674D+02 KE= 1.745040219460D+02 Symmetry A1 KE= 1.533136304245D+02 Symmetry A2 KE= 3.134751628888D-35 Symmetry B1 KE= 1.205889457204D+01 Symmetry B2 KE= 9.131496949513D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.793305 37.180248 2 O -19.301538 29.120183 3 O -1.340026 3.572612 4 O -0.970720 3.752872 5 O -0.585571 3.073424 6 O -0.574246 2.852011 7 O -0.540944 2.921481 8 O -0.406928 3.328450 9 O -0.353039 3.142364 10 V -0.055224 3.763079 11 V 0.074064 0.561684 12 V 0.136639 0.524528 13 V 0.141234 1.004977 14 V 0.144104 0.541603 15 V 0.218800 0.536079 16 V 0.240889 0.647570 17 V 0.244725 0.656983 18 V 0.413691 0.860712 19 V 0.922955 2.648370 20 V 0.935445 2.337426 21 V 0.957669 2.710023 22 V 1.187941 3.635718 23 V 1.207809 3.179774 24 V 1.227030 3.222579 25 V 1.254616 3.374212 26 V 1.357326 2.257122 27 V 1.358983 2.273063 28 V 1.378821 2.525835 29 V 1.401552 2.493684 30 V 1.845877 5.636439 31 V 1.967541 3.127812 32 V 1.967789 3.133603 33 V 1.985917 3.975464 34 V 2.402517 3.664179 35 V 2.424040 3.659773 36 V 2.911940 5.058893 37 V 4.757517 11.655977 38 V 4.816907 11.670670 39 V 5.105420 12.003203 40 V 6.172238 15.034499 41 V 6.189425 15.038872 42 V 6.486527 14.722660 43 V 6.545216 10.248866 44 V 6.545662 10.116253 45 V 6.654647 10.251095 46 V 6.711018 10.253937 47 V 7.020379 10.876834 48 V 8.937434 13.706633 49 V 8.937495 13.706550 50 V 9.096499 13.872610 51 V 9.113089 13.872929 52 V 9.544055 14.328858 53 V 49.609378 123.761045 54 V 66.686085 163.899754 Orbital energies and kinetic energies (beta): 1 2 1 O -24.787408 37.189048 2 O -19.277130 29.159184 3 O -1.319609 3.589162 4 O -0.914715 3.612575 5 O -0.567394 3.064321 6 O -0.532115 2.937721 7 O -0.508750 2.951035 8 O -0.332466 3.057329 9 V -0.200099 2.738822 10 V -0.034222 3.626074 11 V 0.077809 0.586128 12 V 0.145840 1.110700 13 V 0.145885 0.554390 14 V 0.150778 0.616505 15 V 0.219961 0.535561 16 V 0.245234 0.662130 17 V 0.246275 0.689132 18 V 0.414086 0.860165 19 V 0.945816 2.358896 20 V 0.967643 2.741528 21 V 0.987172 2.850398 22 V 1.204061 3.457120 23 V 1.229957 3.231456 24 V 1.231909 3.259556 25 V 1.270492 3.612804 26 V 1.398052 2.252086 27 V 1.402157 2.253489 28 V 1.404953 2.489409 29 V 1.405574 2.485890 30 V 1.851840 5.623463 31 V 1.979907 3.123627 32 V 1.980497 3.126905 33 V 2.005487 4.022991 34 V 2.425870 3.655812 35 V 2.426699 3.658337 36 V 2.920732 5.064396 37 V 4.836577 11.682017 38 V 4.862789 11.742953 39 V 5.122521 12.023856 40 V 6.193684 15.042164 41 V 6.197572 15.061749 42 V 6.496149 14.869189 43 V 6.633819 10.123566 44 V 6.645858 10.129104 45 V 6.726338 10.255370 46 V 6.752159 10.258794 47 V 7.056062 10.849909 48 V 8.959624 13.708457 49 V 8.960165 13.708469 50 V 9.114018 13.873047 51 V 9.117156 13.874252 52 V 9.549424 14.328884 53 V 49.634034 123.740725 54 V 66.691711 163.895421 Total kinetic energy from orbitals= 1.745040219460D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.05094 -30.88212 -11.01951 -10.30117 2 F(19) 0.02956 124.35269 44.37213 41.47959 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.903319 3.777376 -1.874057 2 Atom -0.656853 1.472227 -0.815374 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.9033 137.723 49.143 45.939 1.0000 0.0000 0.0000 1 O(17) Bbb -1.8741 135.605 48.387 45.233 0.0000 0.0000 1.0000 Bcc 3.7774 -273.328 -97.530 -91.172 0.0000 1.0000 0.0000 Baa -0.8154 -409.502 -146.120 -136.595 0.0000 0.0000 1.0000 2 F(19) Bbb -0.6569 -329.888 -117.712 -110.039 1.0000 0.0000 0.0000 Bcc 1.4722 739.390 263.833 246.634 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324054/Gau-28321.EIn" output file "/scratch/webmo-13362/324054/Gau-28321.EOu" message file "/scratch/webmo-13362/324054/Gau-28321.EMs" fchk file "/scratch/webmo-13362/324054/Gau-28321.EFC" mat. el file "/scratch/webmo-13362/324054/Gau-28321.EUF" Writing Wrt12E file "/scratch/webmo-13362/324054/Gau-28321.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: OF Radical NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 0.00000 2 O 1 s Val( 2s) 1.91249 0.00595 3 O 1 s Ryd( 3s) 0.00722 -0.00034 4 O 1 s Ryd( 4s) 0.00026 0.00000 5 O 1 s Ryd( 5s) 0.00000 0.00000 6 O 1 px Val( 2p) 1.99627 0.00080 7 O 1 px Ryd( 3p) 0.00232 -0.00090 8 O 1 px Ryd( 4p) 0.00002 -0.00002 9 O 1 px Ryd( 5p) 0.00000 0.00000 10 O 1 py Val( 2p) 1.15025 0.84716 11 O 1 py Ryd( 3p) 0.00043 0.00014 12 O 1 py Ryd( 4p) 0.00007 0.00004 13 O 1 py Ryd( 5p) 0.00000 0.00000 14 O 1 pz Val( 2p) 0.83692 0.01616 15 O 1 pz Ryd( 3p) 0.00414 0.00032 16 O 1 pz Ryd( 4p) 0.00003 -0.00001 17 O 1 pz Ryd( 5p) 0.00001 0.00000 18 O 1 dxy Ryd( 3d) 0.00000 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 0.00000 20 O 1 dxz Ryd( 3d) 0.00131 0.00002 21 O 1 dxz Ryd( 4d) 0.00000 0.00000 22 O 1 dyz Ryd( 3d) 0.00144 -0.00004 23 O 1 dyz Ryd( 4d) 0.00000 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00027 0.00019 25 O 1 dx2y2 Ryd( 4d) 0.00001 0.00000 26 O 1 dz2 Ryd( 3d) 0.00327 0.00003 27 O 1 dz2 Ryd( 4d) 0.00000 0.00000 28 F 2 s Cor( 1s) 2.00000 0.00000 29 F 2 s Val( 2s) 1.91438 0.00226 30 F 2 s Ryd( 3s) 0.00612 0.00005 31 F 2 s Ryd( 4s) 0.00011 0.00000 32 F 2 s Ryd( 5s) 0.00000 0.00000 33 F 2 px Val( 2p) 1.99774 0.00013 34 F 2 px Ryd( 3p) 0.00092 0.00002 35 F 2 px Ryd( 4p) 0.00006 -0.00001 36 F 2 px Ryd( 5p) 0.00000 0.00000 37 F 2 py Val( 2p) 1.84558 0.15258 38 F 2 py Ryd( 3p) 0.00086 0.00026 39 F 2 py Ryd( 4p) 0.00001 0.00001 40 F 2 py Ryd( 5p) 0.00000 0.00000 41 F 2 pz Val( 2p) 1.30922 -0.02460 42 F 2 pz Ryd( 3p) 0.00186 0.00011 43 F 2 pz Ryd( 4p) 0.00005 -0.00001 44 F 2 pz Ryd( 5p) 0.00002 -0.00001 45 F 2 dxy Ryd( 3d) 0.00000 0.00000 46 F 2 dxy Ryd( 4d) 0.00000 0.00000 47 F 2 dxz Ryd( 3d) 0.00135 -0.00004 48 F 2 dxz Ryd( 4d) 0.00000 0.00000 49 F 2 dyz Ryd( 3d) 0.00137 -0.00015 50 F 2 dyz Ryd( 4d) 0.00000 0.00000 51 F 2 dx2y2 Ryd( 3d) 0.00001 0.00001 52 F 2 dx2y2 Ryd( 4d) 0.00000 0.00000 53 F 2 dz2 Ryd( 3d) 0.00363 -0.00011 54 F 2 dz2 Ryd( 4d) 0.00000 0.00000 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- O 1 0.08326 2.00000 5.89593 0.02081 7.91674 0.86951 F 2 -0.08326 2.00000 7.06691 0.01635 9.08326 0.13049 =============================================================================== * Total * 0.00000 3.99999 12.96285 0.03716 17.00000 1.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9999% of 4) Valence 12.96285 ( 99.7142% of 13) Natural Minimal Basis 16.96284 ( 99.7814% of 17) Natural Rydberg Basis 0.03716 ( 0.2186% of 17) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.91)2p( 3.98)3s( 0.01)3p( 0.01)3d( 0.01) F 2 [core]2s( 1.91)2p( 5.15)3s( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -19.30133 2 O 1 s Val( 2s) 0.95922 -0.96265 3 O 1 s Ryd( 3s) 0.00344 0.78392 4 O 1 s Ryd( 4s) 0.00013 0.79268 5 O 1 s Ryd( 5s) 0.00000 49.37802 6 O 1 px Val( 2p) 0.99854 -0.39995 7 O 1 px Ryd( 3p) 0.00071 0.58201 8 O 1 px Ryd( 5p) 0.00000 0.62911 9 O 1 px Ryd( 4p) 0.00000 4.74503 10 O 1 py Val( 2p) 0.99870 -0.46823 11 O 1 py Ryd( 3p) 0.00028 0.54956 12 O 1 py Ryd( 4p) 0.00006 0.62218 13 O 1 py Ryd( 5p) 0.00000 4.68393 14 O 1 pz Val( 2p) 0.42654 -0.31675 15 O 1 pz Ryd( 3p) 0.00223 0.80002 16 O 1 pz Ryd( 4p) 0.00001 0.65690 17 O 1 pz Ryd( 5p) 0.00001 5.16819 18 O 1 dxy Ryd( 3d) 0.00000 1.59566 19 O 1 dxy Ryd( 4d) 0.00000 6.34654 20 O 1 dxz Ryd( 3d) 0.00067 1.84080 21 O 1 dxz Ryd( 4d) 0.00000 6.54075 22 O 1 dyz Ryd( 3d) 0.00070 1.79848 23 O 1 dyz Ryd( 4d) 0.00000 6.48900 24 O 1 dx2y2 Ryd( 3d) 0.00023 1.59567 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.34629 26 O 1 dz2 Ryd( 3d) 0.00165 2.16945 27 O 1 dz2 Ryd( 4d) 0.00000 6.82424 28 F 2 s Cor( 1s) 1.00000 -24.79310 29 F 2 s Val( 2s) 0.95832 -1.17698 30 F 2 s Ryd( 3s) 0.00308 0.45152 31 F 2 s Ryd( 4s) 0.00006 2.62151 32 F 2 s Ryd( 5s) 0.00000 65.87947 33 F 2 px Val( 2p) 0.99894 -0.49020 34 F 2 px Ryd( 3p) 0.00047 0.38172 35 F 2 px Ryd( 4p) 0.00002 1.16128 36 F 2 px Ryd( 5p) 0.00000 6.12117 37 F 2 py Val( 2p) 0.99908 -0.50941 38 F 2 py Ryd( 3p) 0.00056 0.37340 39 F 2 py Ryd( 4p) 0.00001 1.15181 40 F 2 py Ryd( 5p) 0.00000 6.10461 41 F 2 pz Val( 2p) 0.64231 -0.45133 42 F 2 pz Ryd( 3p) 0.00098 0.79961 43 F 2 pz Ryd( 4p) 0.00002 1.18237 44 F 2 pz Ryd( 5p) 0.00001 6.08904 45 F 2 dxy Ryd( 3d) 0.00000 1.97588 46 F 2 dxy Ryd( 4d) 0.00000 8.88995 47 F 2 dxz Ryd( 3d) 0.00065 2.15324 48 F 2 dxz Ryd( 4d) 0.00000 9.07060 49 F 2 dyz Ryd( 3d) 0.00061 2.13968 50 F 2 dyz Ryd( 4d) 0.00000 9.05436 51 F 2 dx2y2 Ryd( 3d) 0.00001 1.97590 52 F 2 dx2y2 Ryd( 4d) 0.00000 8.88998 53 F 2 dz2 Ryd( 3d) 0.00176 2.40334 54 F 2 dz2 Ryd( 4d) 0.00000 9.37844 Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.39312 1.00000 3.38301 0.01012 4.39312 F 2 -0.10688 1.00000 3.59864 0.00824 4.60688 ==================================================================== * Total * -0.50000 2.00000 6.98164 0.01836 9.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 6.98164 ( 99.7378% of 7) Natural Minimal Basis 8.98164 ( 99.7960% of 9) Natural Rydberg Basis 0.01836 ( 0.2040% of 9) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.96)2p( 2.42) F 2 [core]2s( 0.96)2p( 2.64) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 8.99675 0.00325 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 6.99676 ( 99.954% of 7) ================== ============================= Total Lewis 8.99675 ( 99.964% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.00325 ( 0.036% of 9) ================== ============================= Total non-Lewis 0.00325 ( 0.036% of 9) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99984) LP ( 1) O 1 s( 93.38%)p 0.07( 6.59%)d 0.00( 0.03%) 0.0000 0.9663 0.0026 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2567 0.0009 -0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0016 -0.0086 -0.0009 4. (0.99926) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0199 -0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99917) LP ( 3) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0093 0.0071 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0004 0.0000 0.0000 0.0000 0.0000 6. (0.99973) LP ( 1) F 2 s( 89.55%)p 0.12( 10.45%)d 0.00( 0.00%) 0.0000 0.9462 0.0133 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3232 -0.0024 -0.0025 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0006 -0.0025 -0.0008 7. (0.99942) LP ( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 -0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99934) LP ( 3) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0106 -0.0011 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) BD ( 1) O 1- F 2 ( 39.34%) 0.6272* O 1 s( 7.36%)p12.54( 92.24%)d 0.05( 0.40%) 0.0000 0.2551 -0.0922 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9575 0.0744 -0.0027 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0007 0.0633 0.0009 ( 60.66%) 0.7789* F 2 s( 10.90%)p 8.15( 88.82%)d 0.03( 0.28%) 0.0000 0.3228 -0.0689 -0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9416 0.0393 -0.0036 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0001 0.0531 -0.0003 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) O 1- F 2 ( 60.66%) 0.7789* O 1 s( 7.36%)p12.54( 92.24%)d 0.05( 0.40%) ( 39.34%) -0.6272* F 2 s( 10.90%)p 8.15( 88.82%)d 0.03( 0.28%) 11. (0.00066) RY ( 1) O 1 s( 0.00%)p 1.00( 47.74%)d 1.09( 52.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.6875 -0.0373 -0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7226 -0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00058) RY ( 2) O 1 s( 0.00%)p 1.00( 35.49%)d 1.82( 64.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.5847 -0.0963 -0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8027 -0.0270 0.0000 0.0000 0.0000 0.0000 13. (0.00027) RY ( 3) O 1 s( 78.81%)p 0.25( 19.94%)d 0.02( 1.25%) 0.0000 -0.0209 -0.5740 0.6769 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0753 0.4303 -0.0868 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 -0.0113 -0.0820 -0.0561 14. (0.00000) RY ( 4) O 1 s( 0.00%)p 1.00( 52.27%)d 0.91( 47.73%) 15. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 64.51%)d 0.55( 35.49%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 18.32%)p 2.12( 38.83%)d 2.34( 42.85%) 21. (0.00000) RY (11) O 1 s( 17.08%)p 3.58( 61.16%)d 1.27( 21.76%) 22. (0.00000) RY (12) O 1 s( 12.03%)p 6.93( 83.35%)d 0.38( 4.63%) 23. (0.00000) RY (13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 62.64%)p 0.57( 35.83%)d 0.02( 1.53%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 27. (0.00000) RY (17) O 1 s( 97.84%)p 0.02( 1.96%)d 0.00( 0.19%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 29. (0.00000) RY (19) O 1 s( 0.20%)p35.31( 7.05%)d99.99( 92.75%) 30. (0.00000) RY (20) O 1 s( 0.43%)p41.47( 17.82%)d99.99( 81.75%) 31. (0.00000) RY (21) O 1 s( 7.20%)p 3.05( 21.98%)d 9.83( 70.82%) 32. (0.00000) RY (22) O 1 s( 4.72%)p 2.81( 13.25%)d17.40( 82.04%) 33. (0.00083) RY ( 1) F 2 s( 0.00%)p 1.00( 63.62%)d 0.57( 36.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.7935 0.0807 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6030 0.0161 0.0000 0.0000 0.0000 0.0000 34. (0.00074) RY ( 2) F 2 s( 0.00%)p 1.00( 51.09%)d 0.96( 48.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6937 0.1724 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6993 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00016) RY ( 3) F 2 s( 45.56%)p 0.61( 27.59%)d 0.59( 26.84%) 0.0000 0.0098 -0.3591 0.5715 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.4811 0.1529 -0.1437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0069 -0.5150 -0.0519 36. (0.00000) RY ( 4) F 2 s( 0.00%)p 1.00( 50.43%)d 0.98( 49.57%) 37. (0.00000) RY ( 5) F 2 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 38. (0.00000) RY ( 6) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) F 2 s( 68.57%)p 0.25( 17.07%)d 0.21( 14.36%) 40. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) F 2 s( 41.77%)p 1.29( 53.88%)d 0.10( 4.35%) 43. (0.00000) RY (11) F 2 s( 21.37%)p 2.95( 63.12%)d 0.73( 15.52%) 44. (0.00000) RY (12) F 2 s( 4.55%)p13.56( 61.77%)d 7.39( 33.67%) 45. (0.00000) RY (13) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (14) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) F 2 s( 99.13%)p 0.01( 0.75%)d 0.00( 0.12%) 48. (0.00000) RY (16) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (17) F 2 s( 0.00%)p 1.00( 36.40%)d 1.75( 63.60%) 50. (0.00000) RY (18) F 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 51. (0.00000) RY (19) F 2 s( 0.04%)p 5.10( 0.19%)d99.99( 99.77%) 52. (0.00000) RY (20) F 2 s( 0.06%)p34.91( 2.24%)d99.99( 97.70%) 53. (0.00000) RY (21) F 2 s( 15.54%)p 2.99( 46.42%)d 2.45( 38.04%) 54. (0.00000) RY (22) F 2 s( 2.95%)p 9.41( 27.71%)d23.55( 69.35%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2) O 1 -- -- 89.5 180.0 -- -- -- -- 5. LP ( 3) O 1 -- -- 89.5 90.0 -- -- -- -- 7. LP ( 2) F 2 -- -- 90.3 90.0 -- -- -- -- 8. LP ( 3) F 2 -- -- 90.3 180.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 2) O 1 34. RY ( 2) F 2 0.79 1.69 0.046 5. LP ( 3) O 1 33. RY ( 1) F 2 0.77 1.47 0.043 6. LP ( 1) F 2 13. RY ( 3) O 1 0.29 1.68 0.028 7. LP ( 2) F 2 12. RY ( 2) O 1 0.66 1.83 0.044 8. LP ( 3) F 2 11. RY ( 1) O 1 0.70 1.68 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FO) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.30133 2. CR ( 1) F 2 1.00000 -24.79310 3. LP ( 1) O 1 0.99984 -0.93367 4. LP ( 2) O 1 0.99926 -0.40079 34(v) 5. LP ( 3) O 1 0.99917 -0.46888 33(v) 6. LP ( 1) F 2 0.99973 -1.10904 13(v) 7. LP ( 2) F 2 0.99942 -0.51001 12(v) 8. LP ( 3) F 2 0.99934 -0.49082 11(v) 9. BD ( 1) O 1- F 2 1.00000 -0.85312 ------ non-Lewis ---------------------------------- 10. BD*( 1) O 1- F 2 0.00000 0.00957 11. RY ( 1) O 1 0.00066 1.18635 12. RY ( 2) O 1 0.00058 1.31667 13. RY ( 3) O 1 0.00027 0.56774 14. RY ( 4) O 1 0.00000 1.27850 15. RY ( 5) O 1 0.00000 0.58572 16. RY ( 6) O 1 0.00000 4.72106 17. RY ( 7) O 1 0.00000 1.14087 18. RY ( 8) O 1 0.00000 0.49623 19. RY ( 9) O 1 0.00000 4.66570 20. RY (10) O 1 0.00000 2.84386 21. RY (11) O 1 0.00000 4.34437 22. RY (12) O 1 0.00000 0.92690 23. RY (13) O 1 0.00000 1.59566 24. RY (14) O 1 0.00000 6.34654 25. RY (15) O 1 0.00000 1.01318 26. RY (16) O 1 0.00000 6.56692 27. RY (17) O 1 0.00000 48.41357 28. RY (18) O 1 0.00000 6.52432 29. RY (19) O 1 0.00000 1.85402 30. RY (20) O 1 0.00000 5.67430 31. RY (21) O 1 0.00000 2.77997 32. RY (22) O 1 0.00000 6.08151 33. RY ( 1) F 2 0.00083 1.00485 34. RY ( 2) F 2 0.00074 1.28883 35. RY ( 3) F 2 0.00016 1.30723 36. RY ( 4) F 2 0.00000 1.33847 37. RY ( 5) F 2 0.00000 1.07605 38. RY ( 6) F 2 0.00000 6.12153 39. RY ( 7) F 2 0.00000 1.53323 40. RY ( 8) F 2 0.00000 1.07181 41. RY ( 9) F 2 0.00000 6.10371 42. RY (10) F 2 0.00000 1.14394 43. RY (11) F 2 0.00000 2.88487 44. RY (12) F 2 0.00000 2.22481 45. RY (13) F 2 0.00000 1.97588 46. RY (14) F 2 0.00000 8.88995 47. RY (15) F 2 0.00000 65.42725 48. RY (16) F 2 0.00000 9.06375 49. RY (17) F 2 0.00000 1.60066 50. RY (18) F 2 0.00000 9.04343 51. RY (19) F 2 0.00000 1.97926 52. RY (20) F 2 0.00000 8.77150 53. RY (21) F 2 0.00000 7.21056 54. RY (22) F 2 0.00000 7.18303 ------------------------------- Total Lewis 8.99675 ( 99.9639%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00325 ( 0.0361%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -0.50000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00325, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00325 0.00028 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 3 1 2. F 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 1.5000 0.5000 c --- 0.3934 i --- 0.1066 2. F t 0.5000 1.5000 c 0.3934 --- i 0.1066 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 0.5000 0.3934 0.1066 2. F 0.5000 0.3934 0.1066 $NRTSTRA STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -19.27683 2 O 1 s Val( 2s) 0.95327 -0.88844 3 O 1 s Ryd( 3s) 0.00378 0.81056 4 O 1 s Ryd( 4s) 0.00013 0.79843 5 O 1 s Ryd( 5s) 0.00000 49.40242 6 O 1 px Val( 2p) 0.99774 -0.37489 7 O 1 px Ryd( 3p) 0.00161 0.59111 8 O 1 px Ryd( 4p) 0.00002 0.63049 9 O 1 px Ryd( 5p) 0.00000 4.76544 10 O 1 py Val( 2p) 0.15154 -0.23856 11 O 1 py Ryd( 3p) 0.00015 0.60977 12 O 1 py Ryd( 4p) 0.00001 0.63170 13 O 1 py Ryd( 5p) 0.00000 4.79333 14 O 1 pz Val( 2p) 0.41038 -0.28593 15 O 1 pz Ryd( 3p) 0.00191 0.80748 16 O 1 pz Ryd( 4p) 0.00002 0.65988 17 O 1 pz Ryd( 5p) 0.00000 5.18997 18 O 1 dxy Ryd( 3d) 0.00000 1.65120 19 O 1 dxy Ryd( 4d) 0.00000 6.42340 20 O 1 dxz Ryd( 3d) 0.00065 1.85021 21 O 1 dxz Ryd( 4d) 0.00000 6.55397 22 O 1 dyz Ryd( 3d) 0.00074 1.85978 23 O 1 dyz Ryd( 4d) 0.00000 6.57457 24 O 1 dx2y2 Ryd( 3d) 0.00004 1.65698 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.43425 26 O 1 dz2 Ryd( 3d) 0.00162 2.19563 27 O 1 dz2 Ryd( 4d) 0.00000 6.85919 28 F 2 s Cor( 1s) 1.00000 -24.78719 29 F 2 s Val( 2s) 0.95606 -1.16221 30 F 2 s Ryd( 3s) 0.00304 0.45445 31 F 2 s Ryd( 4s) 0.00005 2.62612 32 F 2 s Ryd( 5s) 0.00000 65.88504 33 F 2 px Val( 2p) 0.99880 -0.48509 34 F 2 px Ryd( 3p) 0.00045 0.38302 35 F 2 px Ryd( 4p) 0.00004 1.16277 36 F 2 px Ryd( 5p) 0.00000 6.12506 37 F 2 py Val( 2p) 0.84650 -0.45897 38 F 2 py Ryd( 3p) 0.00030 0.38368 39 F 2 py Ryd( 5p) 0.00000 1.16248 40 F 2 py Ryd( 4p) 0.00000 6.12752 41 F 2 pz Val( 2p) 0.66691 -0.45288 42 F 2 pz Ryd( 3p) 0.00088 0.79990 43 F 2 pz Ryd( 4p) 0.00003 1.18509 44 F 2 pz Ryd( 5p) 0.00002 6.09264 45 F 2 dxy Ryd( 3d) 0.00000 1.98596 46 F 2 dxy Ryd( 4d) 0.00000 8.91085 47 F 2 dxz Ryd( 3d) 0.00070 2.15294 48 F 2 dxz Ryd( 4d) 0.00000 9.07139 49 F 2 dyz Ryd( 3d) 0.00076 2.14919 50 F 2 dyz Ryd( 4d) 0.00000 9.07392 51 F 2 dx2y2 Ryd( 3d) 0.00000 1.98614 52 F 2 dx2y2 Ryd( 4d) 0.00000 8.91136 53 F 2 dz2 Ryd( 3d) 0.00187 2.40796 54 F 2 dz2 Ryd( 4d) 0.00000 9.38420 Population inversion found on atom O 1 Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.47639 1.00000 2.51293 0.01069 3.52361 F 2 0.02361 1.00000 3.46828 0.00812 4.47639 ==================================================================== * Total * 0.50000 2.00000 5.98120 0.01880 8.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 5.98120 ( 99.6867% of 6) Natural Minimal Basis 7.98120 ( 99.7650% of 8) Natural Rydberg Basis 0.01880 ( 0.2350% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.95)2p( 1.56) F 2 [core]2s( 0.96)2p( 2.51) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 7.99801 0.00199 2 2 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 5.99801 ( 99.967% of 6) ================== ============================= Total Lewis 7.99801 ( 99.975% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.00199 ( 0.025% of 8) ================== ============================= Total non-Lewis 0.00199 ( 0.025% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99975) LP ( 1) O 1 s( 92.70%)p 0.08( 7.29%)d 0.00( 0.00%) 0.0000 0.9627 0.0169 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2699 0.0071 -0.0036 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0018 0.0011 0.0011 4. (0.99929) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0353 -0.0044 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99970) LP ( 1) F 2 s( 88.34%)p 0.13( 11.66%)d 0.00( 0.00%) 0.0000 0.9398 0.0159 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3414 -0.0014 -0.0016 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 -0.0011 0.0001 6. (0.99927) LP ( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0130 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) BD ( 1) O 1- F 2 ( 15.24%) 0.3904* O 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0311 -0.0086 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0695 -0.0043 0.0000 0.0000 0.0000 0.0000 ( 84.76%) 0.9206* F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0188 -0.0003 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0003 0.0000 0.0000 0.0000 0.0000 8. (1.00000) BD ( 2) O 1- F 2 ( 37.11%) 0.6092* O 1 s( 8.12%)p11.26( 91.44%)d 0.05( 0.44%) 0.0000 0.2685 -0.0955 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 0.0696 -0.0035 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0010 0.0661 0.0015 ( 62.89%) 0.7930* F 2 s( 12.06%)p 7.27( 87.65%)d 0.02( 0.29%) 0.0000 0.3411 -0.0654 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9355 0.0369 -0.0048 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0003 0.0535 -0.0003 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) O 1- F 2 ( 84.76%) 0.9206* O 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) ( 15.24%) -0.3904* F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 10. (0.00000) BD*( 2) O 1- F 2 ( 62.89%) 0.7930* O 1 s( 8.12%)p11.26( 91.44%)d 0.05( 0.44%) ( 37.11%) -0.6092* F 2 s( 12.06%)p 7.27( 87.65%)d 0.02( 0.29%) 11. (0.00073) RY ( 1) O 1 s( 0.00%)p 1.00( 50.82%)d 0.97( 49.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.7105 -0.0008 -0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7008 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00030) RY ( 2) O 1 s( 78.09%)p 0.28( 21.50%)d 0.01( 0.41%) 0.0000 -0.0170 -0.6060 0.6430 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0843 0.4376 -0.1257 -0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0430 0.0043 -0.0342 -0.0325 13. (0.00000) RY ( 3) O 1 s( 10.12%)p 6.30( 63.72%)d 2.59( 26.16%) 14. (0.00000) RY ( 4) O 1 s( 95.00%)p 0.00( 0.38%)d 0.05( 4.62%) 15. (0.00000) RY ( 5) O 1 s( 49.23%)p 0.55( 26.87%)d 0.49( 23.89%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY (11) O 1 s( 5.90%)p11.20( 66.12%)d 4.74( 27.97%) 22. (0.00000) RY (12) O 1 s( 48.91%)p 0.59( 29.02%)d 0.45( 22.07%) 23. (0.00000) RY (13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 49.33%)d 1.03( 50.67%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (19) O 1 s( 0.49%)p10.12( 4.96%)d99.99( 94.54%) 30. (0.00000) RY (20) O 1 s( 1.99%)p 3.00( 5.97%)d46.23( 92.04%) 31. (0.00000) RY (21) O 1 s( 2.17%)p 3.01( 6.53%)d42.02( 91.29%) 32. (0.00000) RY (22) O 1 s( 7.27%)p10.48( 76.18%)d 2.28( 16.55%) 33. (0.00071) RY ( 1) F 2 s( 0.00%)p 1.00( 44.53%)d 1.25( 55.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.6278 0.2261 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7448 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00025) RY ( 2) F 2 s( 56.57%)p 0.27( 15.53%)d 0.49( 27.91%) 0.0000 -0.0078 0.6020 -0.4508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.2784 -0.2069 0.1870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0015 0.5282 0.0083 35. (0.00000) RY ( 3) F 2 s( 99.84%)p 0.00( 0.08%)d 0.00( 0.08%) 36. (0.00000) RY ( 4) F 2 s( 0.00%)p 1.00( 55.50%)d 0.80( 44.50%) 37. (0.00000) RY ( 5) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY ( 6) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) F 2 s( 4.99%)p14.77( 73.78%)d 4.25( 21.23%) 43. (0.00000) RY (11) F 2 s( 14.14%)p 5.37( 75.86%)d 0.71( 10.01%) 44. (0.00000) RY (12) F 2 s( 6.31%)p14.15( 89.24%)d 0.71( 4.46%) 45. (0.00000) RY (13) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (14) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) F 2 s( 21.79%)p 1.12( 24.32%)d 2.47( 53.89%) 48. (0.00000) RY (16) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (17) F 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 50. (0.00000) RY (18) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (19) F 2 s( 0.08%)p 4.97( 0.40%)d99.99( 99.52%) 52. (0.00000) RY (20) F 2 s( 0.01%)p 1.00( 1.21%)d81.93( 98.79%) 53. (0.00000) RY (21) F 2 s( 68.30%)p 0.13( 8.96%)d 0.33( 22.74%) 54. (0.00000) RY (22) F 2 s( 27.56%)p 0.41( 11.34%)d 2.22( 61.10%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2) O 1 -- -- 89.5 180.0 -- -- -- -- 6. LP ( 2) F 2 -- -- 90.3 180.0 -- -- -- -- 7. BD ( 1) O 1- F 2 0.0 0.0 88.2 90.0 88.2 90.6 90.0 89.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) O 1 34. RY ( 2) F 2 0.31 2.00 0.032 4. LP ( 2) O 1 33. RY ( 1) F 2 0.81 1.81 0.048 5. LP ( 1) F 2 12. RY ( 2) O 1 0.31 1.63 0.028 6. LP ( 2) F 2 11. RY ( 1) O 1 0.74 1.62 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FO) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.27683 2. CR ( 1) F 2 1.00000 -24.78719 3. LP ( 1) O 1 0.99975 -0.86128 34(v) 4. LP ( 2) O 1 0.99929 -0.37633 33(v) 5. LP ( 1) F 2 0.99970 -1.08632 12(v) 6. LP ( 2) F 2 0.99927 -0.48579 11(v) 7. BD ( 1) O 1- F 2 1.00000 -0.50875 8. BD ( 2) O 1- F 2 1.00000 -0.85357 ------ non-Lewis ---------------------------------- 9. BD*( 1) O 1- F 2 0.00000 -0.18780 10. BD*( 2) O 1- F 2 0.00000 0.03496 11. RY ( 1) O 1 0.00073 1.13561 12. RY ( 2) O 1 0.00030 0.54857 13. RY ( 3) O 1 0.00000 4.38796 14. RY ( 4) O 1 0.00000 46.96159 15. RY ( 5) O 1 0.00000 3.03178 16. RY ( 6) O 1 0.00000 0.63009 17. RY ( 7) O 1 0.00000 4.75195 18. RY ( 8) O 1 0.00000 0.61311 19. RY ( 9) O 1 0.00000 0.63154 20. RY (10) O 1 0.00000 4.79333 21. RY (11) O 1 0.00000 5.98727 22. RY (12) O 1 0.00000 2.34442 23. RY (13) O 1 0.00000 1.65120 24. RY (14) O 1 0.00000 6.42340 25. RY (15) O 1 0.00000 1.29219 26. RY (16) O 1 0.00000 6.58282 27. RY (17) O 1 0.00000 1.85443 28. RY (18) O 1 0.00000 6.57491 29. RY (19) O 1 0.00000 1.81704 30. RY (20) O 1 0.00000 6.09536 31. RY (21) O 1 0.00000 1.99596 32. RY (22) O 1 0.00000 1.62652 33. RY ( 1) F 2 0.00071 1.43793 34. RY ( 2) F 2 0.00025 1.14017 35. RY ( 3) F 2 0.00000 65.66478 36. RY ( 4) F 2 0.00000 1.42316 37. RY ( 5) F 2 0.00000 0.84130 38. RY ( 6) F 2 0.00000 6.12664 39. RY ( 7) F 2 0.00000 0.38405 40. RY ( 8) F 2 0.00000 1.16248 41. RY ( 9) F 2 0.00000 6.12753 42. RY (10) F 2 0.00000 2.36399 43. RY (11) F 2 0.00000 3.61947 44. RY (12) F 2 0.00000 4.43707 45. RY (13) F 2 0.00000 1.98596 46. RY (14) F 2 0.00000 8.91085 47. RY (15) F 2 0.00000 4.79512 48. RY (16) F 2 0.00000 9.06683 49. RY (17) F 2 0.00000 2.14966 50. RY (18) F 2 0.00000 9.07392 51. RY (19) F 2 0.00000 1.99041 52. RY (20) F 2 0.00000 8.81666 53. RY (21) F 2 0.00000 2.07884 54. RY (22) F 2 0.00000 4.82148 ------------------------------- Total Lewis 7.99801 ( 99.9751%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00199 ( 0.0249%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.50000 $CHOOSE ALPHA LONE 1 3 2 3 END BOND S 1 2 END END BETA LONE 1 2 2 2 END BOND D 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00199, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00199 0.00021 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 2 2 2. F 2 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 1.0000 1.0000 c --- 0.5235 i --- 0.4765 2. F t 1.0000 1.0000 c 0.5235 --- i 0.4765 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.0000 0.5235 0.4765 2. F 1.0000 0.5235 0.4765 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. O 2.5000 1.5000 2. F 1.5000 2.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.5000 0.9169 0.5831 2. F 1.5000 0.9169 0.5831 $NRTSTRB STR ! Wgt =100.00% LONE 1 2 2 2 END BOND D 1 2 END END $END Maximum scratch memory used by NBO was 1171488 words (8.94 MB) Maximum scratch memory used by G09NBO was 29020 words (0.22 MB) Read Unf file /scratch/webmo-13362/324054/Gau-28321.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title OF Radical NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 0 Multip= 2 NE= 17 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -174.936955425 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\F1O1(2)\ZDANOVSKAIA\19-Ja n-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\OF Radical\\0,2\O\F,1,1.351468\\Version=EM64L-G09RevD.01\ HF=-174.9369554\S2=0.753254\S2-1=0.\S2A=0.750008\RMSD=7.428e-09\Dipole =0.,0.,0.0050455\Quadrupole=-0.4562615,0.3103359,0.1459256,0.,0.,0.\PG =C*V [C*(O1F1)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:38:19 2019.