Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7304. 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: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dhk3517\1styearlab\kwundahye_f2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------ F2 opt ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.65 F 0. 0. -0.65 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.650000 2 9 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.650000 2 9 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 31.4806279 31.4806279 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 32.9718106891 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 7.65D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -199.488743815 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.78998 -24.78989 -1.39736 -1.06205 -0.60814 Alpha occ. eigenvalues -- -0.54784 -0.54784 -0.37284 -0.37284 Alpha virt. eigenvalues -- -0.04404 0.83749 0.93630 1.07891 1.07891 Alpha virt. eigenvalues -- 1.21386 1.24506 1.24506 1.54573 1.54573 Alpha virt. eigenvalues -- 1.65403 1.65499 1.65500 1.96984 1.96985 Alpha virt. eigenvalues -- 2.30021 2.56421 2.56421 3.31809 3.36423 Alpha virt. eigenvalues -- 4.04880 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.78998 -24.78989 -1.39736 -1.06205 -0.60814 1 1 F 1S 0.70225 0.70227 -0.15577 -0.17406 -0.05397 2 2S 0.01444 0.01423 0.35993 0.39855 0.09089 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 -0.00090 -0.00037 -0.12009 0.06648 0.46030 6 3S 0.00896 0.00883 0.26600 0.42374 0.24706 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 0.00023 0.00127 -0.04644 0.02081 0.25862 10 4XX -0.00525 -0.00521 0.00506 0.00664 -0.00503 11 4YY -0.00525 -0.00521 0.00506 0.00664 -0.00503 12 4ZZ -0.00524 -0.00615 0.04043 0.00491 -0.04241 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70225 -0.70227 -0.15577 0.17406 -0.05397 17 2S 0.01444 -0.01423 0.35993 -0.39855 0.09089 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00090 -0.00037 0.12009 0.06648 -0.46030 21 3S 0.00896 -0.00883 0.26600 -0.42374 0.24706 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00023 0.00127 0.04644 0.02081 -0.25862 25 4XX -0.00525 0.00521 0.00506 -0.00664 -0.00503 26 4YY -0.00525 0.00521 0.00506 -0.00664 -0.00503 27 4ZZ -0.00524 0.00615 0.04043 -0.00491 -0.04241 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.54784 -0.54784 -0.37284 -0.37284 -0.04404 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.05548 2 2S 0.00000 0.00000 0.00000 0.00000 -0.17405 3 2PX 0.46153 0.00000 0.51889 0.00000 0.00000 4 2PY 0.00000 0.46153 0.00000 0.51889 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55233 6 3S 0.00000 0.00000 0.00000 0.00000 -0.26556 7 3PX 0.29676 0.00000 0.35232 0.00000 0.00000 8 3PY 0.00000 0.29676 0.00000 0.35232 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51524 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.02042 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.02042 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02301 0.00000 0.00241 0.00000 0.00000 15 4YZ 0.00000 -0.02301 0.00000 0.00241 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.05548 17 2S 0.00000 0.00000 0.00000 0.00000 0.17405 18 2PX 0.46153 0.00000 -0.51889 0.00000 0.00000 19 2PY 0.00000 0.46153 0.00000 -0.51889 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55233 21 3S 0.00000 0.00000 0.00000 0.00000 0.26556 22 3PX 0.29676 0.00000 -0.35232 0.00000 0.00000 23 3PY 0.00000 0.29676 0.00000 -0.35232 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.51524 25 4XX 0.00000 0.00000 0.00000 0.00000 0.02042 26 4YY 0.00000 0.00000 0.00000 0.00000 0.02042 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02301 0.00000 0.00241 0.00000 0.00000 30 4YZ 0.00000 0.02301 0.00000 0.00241 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83749 0.93630 1.07891 1.07891 1.21386 1 1 F 1S -0.06156 -0.02559 0.00000 0.00000 0.00959 2 2S -1.26735 -0.70792 0.00000 0.00000 0.00032 3 2PX 0.00000 0.00000 0.00000 0.67206 0.00000 4 2PY 0.00000 0.00000 0.67206 0.00000 0.00000 5 2PZ -0.08697 -0.47876 0.00000 0.00000 -0.55119 6 3S 2.30316 0.97836 0.00000 0.00000 0.10130 7 3PX 0.00000 0.00000 0.00000 -0.63978 0.00000 8 3PY 0.00000 0.00000 -0.63978 0.00000 0.00000 9 3PZ 0.08364 1.03562 0.00000 0.00000 0.66261 10 4XX -0.54061 -0.28185 0.00000 0.00000 -0.12607 11 4YY -0.54061 -0.28185 0.00000 0.00000 -0.12607 12 4ZZ -0.66492 -0.59345 0.00000 0.00000 0.29141 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00283 0.00000 15 4YZ 0.00000 0.00000 0.00283 0.00000 0.00000 16 2 F 1S -0.06156 0.02559 0.00000 0.00000 0.00959 17 2S -1.26735 0.70792 0.00000 0.00000 0.00032 18 2PX 0.00000 0.00000 0.00000 0.67206 0.00000 19 2PY 0.00000 0.00000 0.67206 0.00000 0.00000 20 2PZ 0.08697 -0.47876 0.00000 0.00000 0.55119 21 3S 2.30316 -0.97836 0.00000 0.00000 0.10130 22 3PX 0.00000 0.00000 0.00000 -0.63978 0.00000 23 3PY 0.00000 0.00000 -0.63978 0.00000 0.00000 24 3PZ -0.08364 1.03562 0.00000 0.00000 -0.66261 25 4XX -0.54061 0.28185 0.00000 0.00000 -0.12607 26 4YY -0.54061 0.28185 0.00000 0.00000 -0.12607 27 4ZZ -0.66492 0.59345 0.00000 0.00000 0.29141 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00283 0.00000 30 4YZ 0.00000 0.00000 -0.00283 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24506 1.24506 1.54573 1.54573 1.65403 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07938 2 2S 0.00000 0.00000 0.00000 0.00000 -1.27287 3 2PX 0.00000 -0.63304 0.00000 0.00380 0.00000 4 2PY -0.63304 0.00000 0.00380 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34194 6 3S 0.00000 0.00000 0.00000 0.00000 3.23306 7 3PX 0.00000 0.90643 0.00000 0.13485 0.00000 8 3PY 0.90643 0.00000 0.13485 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.37809 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34143 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.34143 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.65191 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08562 0.00000 0.62088 0.00000 15 4YZ 0.08562 0.00000 0.62088 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07938 17 2S 0.00000 0.00000 0.00000 0.00000 1.27287 18 2PX 0.00000 0.63304 0.00000 0.00380 0.00000 19 2PY 0.63304 0.00000 0.00380 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34194 21 3S 0.00000 0.00000 0.00000 0.00000 -3.23306 22 3PX 0.00000 -0.90643 0.00000 0.13485 0.00000 23 3PY -0.90643 0.00000 0.13485 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.37809 25 4XX 0.00000 0.00000 0.00000 0.00000 0.34143 26 4YY 0.00000 0.00000 0.00000 0.00000 0.34143 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.65191 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08562 0.00000 -0.62088 0.00000 30 4YZ 0.08562 0.00000 -0.62088 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.65499 1.65500 1.96984 1.96985 2.30021 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.01485 2 2S 0.00000 0.00000 0.00000 0.00000 -0.49203 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 0.00000 0.00000 0.00000 0.00000 0.47741 6 3S 0.00000 0.00000 0.00000 0.00000 0.41064 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 0.00000 0.00000 0.00000 0.00000 -0.35087 10 4XX 0.58669 0.00000 0.64175 0.00000 -0.40523 11 4YY -0.58669 0.00000 -0.64175 0.00000 -0.40523 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.49812 13 4XY 0.00000 0.67746 0.00000 0.74103 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.01485 17 2S 0.00000 0.00000 0.00000 0.00000 -0.49203 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.47741 21 3S 0.00000 0.00000 0.00000 0.00000 0.41064 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.35087 25 4XX 0.58669 0.00000 -0.64175 0.00000 -0.40523 26 4YY -0.58669 0.00000 0.64175 0.00000 -0.40523 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.49812 28 4XY 0.00000 0.67746 0.00000 -0.74103 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.56421 2.56421 3.31809 3.36423 4.04880 1 1 F 1S 0.00000 0.00000 -0.35506 -0.09901 -0.46718 2 2S 0.00000 0.00000 -0.43387 0.62310 -1.75637 3 2PX 0.00000 0.13253 0.00000 0.00000 0.00000 4 2PY 0.13253 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.04421 0.12700 0.14796 6 3S 0.00000 0.00000 3.00404 -1.27526 7.49002 7 3PX 0.00000 -0.49186 0.00000 0.00000 0.00000 8 3PY -0.49186 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.09768 1.94409 -2.35084 10 4XX 0.00000 0.00000 -1.43107 0.02703 -2.18179 11 4YY 0.00000 0.00000 -1.43107 0.02703 -2.18179 12 4ZZ 0.00000 0.00000 -1.13053 -1.81849 -0.79621 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.94307 0.00000 0.00000 0.00000 15 4YZ 0.94307 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35506 0.09901 0.46718 17 2S 0.00000 0.00000 -0.43387 -0.62310 1.75637 18 2PX 0.00000 -0.13253 0.00000 0.00000 0.00000 19 2PY -0.13253 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.04421 0.12700 0.14796 21 3S 0.00000 0.00000 3.00404 1.27526 -7.49002 22 3PX 0.00000 0.49186 0.00000 0.00000 0.00000 23 3PY 0.49186 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.09768 1.94409 -2.35084 25 4XX 0.00000 0.00000 -1.43107 -0.02703 2.18179 26 4YY 0.00000 0.00000 -1.43107 -0.02703 2.18179 27 4ZZ 0.00000 0.00000 -1.13053 1.81849 0.79621 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.94307 0.00000 0.00000 0.00000 30 4YZ 0.94307 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08765 2 2S -0.22043 0.59413 3 2PX 0.00000 0.00000 0.96451 4 2PY 0.00000 0.00000 0.00000 0.96451 5 2PZ -0.03720 0.05018 0.00000 0.00000 0.46144 6 3S -0.23206 0.57466 0.00000 0.00000 0.21988 7 3PX 0.00000 0.00000 0.63955 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63955 0.00000 9 3PZ -0.01859 0.03021 0.00000 0.00000 0.25201 10 4XX -0.01803 0.00772 0.00000 0.00000 -0.00495 11 4YY -0.01803 0.00772 0.00000 0.00000 -0.00495 12 4ZZ -0.02572 0.02498 0.00000 0.00000 -0.04809 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01874 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01874 0.00000 16 2 F 1S -0.00630 0.01709 0.00000 0.00000 0.01012 17 2S 0.01709 -0.04205 0.00000 0.00000 -0.05578 18 2PX 0.00000 0.00000 -0.11246 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.11246 0.00000 20 2PZ -0.01012 0.05578 0.00000 0.00000 -0.44376 21 3S 0.03816 -0.10136 0.00000 0.00000 0.10721 22 3PX 0.00000 0.00000 -0.09170 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.09170 0.00000 24 3PZ 0.00767 0.00304 0.00000 0.00000 -0.24647 25 4XX 0.00122 -0.00257 0.00000 0.00000 -0.00672 26 4YY 0.00122 -0.00257 0.00000 0.00000 -0.00672 27 4ZZ -0.00503 0.01750 0.00000 0.00000 -0.04940 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02374 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02374 0.00000 6 7 8 9 10 6 3S 0.62301 7 3PX 0.00000 0.42439 8 3PY 0.00000 0.00000 0.42439 9 3PZ 0.12075 0.00000 0.00000 0.13895 10 4XX 0.00565 0.00000 0.00000 -0.00281 0.00030 11 4YY 0.00565 0.00000 0.00000 -0.00281 0.00030 12 4ZZ 0.00451 0.00000 0.00000 -0.02551 0.00102 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01196 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01196 0.00000 0.00000 16 2 F 1S 0.03816 0.00000 0.00000 -0.00767 0.00122 17 2S -0.10136 0.00000 0.00000 -0.00304 -0.00257 18 2PX 0.00000 -0.09170 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.09170 0.00000 0.00000 20 2PZ -0.10721 0.00000 0.00000 -0.24647 0.00672 21 3S -0.09551 0.00000 0.00000 0.08543 -0.00543 22 3PX 0.00000 -0.07213 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.07213 0.00000 0.00000 24 3PZ -0.08543 0.00000 0.00000 -0.13721 0.00334 25 4XX -0.00543 0.00000 0.00000 -0.00334 0.00001 26 4YY -0.00543 0.00000 0.00000 -0.00334 0.00001 27 4ZZ -0.00360 0.00000 0.00000 -0.02588 0.00076 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01535 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01535 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00102 0.00705 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00107 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 16 2 F 1S 0.00122 -0.00503 0.00000 0.00000 0.00000 17 2S -0.00257 0.01750 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02374 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02374 20 2PZ 0.00672 0.04940 0.00000 0.00000 0.00000 21 3S -0.00543 -0.00360 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01535 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01535 24 3PZ 0.00334 0.02588 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00076 0.00000 0.00000 0.00000 26 4YY 0.00001 0.00076 0.00000 0.00000 0.00000 27 4ZZ 0.00076 0.00680 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00105 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00105 16 17 18 19 20 16 2 F 1S 2.08765 17 2S -0.22043 0.59413 18 2PX 0.00000 0.00000 0.96451 19 2PY 0.00000 0.00000 0.00000 0.96451 20 2PZ 0.03720 -0.05018 0.00000 0.00000 0.46144 21 3S -0.23206 0.57466 0.00000 0.00000 -0.21988 22 3PX 0.00000 0.00000 0.63955 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63955 0.00000 24 3PZ 0.01859 -0.03021 0.00000 0.00000 0.25201 25 4XX -0.01803 0.00772 0.00000 0.00000 0.00495 26 4YY -0.01803 0.00772 0.00000 0.00000 0.00495 27 4ZZ -0.02572 0.02498 0.00000 0.00000 0.04809 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01874 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01874 0.00000 21 22 23 24 25 21 3S 0.62301 22 3PX 0.00000 0.42439 23 3PY 0.00000 0.00000 0.42439 24 3PZ -0.12075 0.00000 0.00000 0.13895 25 4XX 0.00565 0.00000 0.00000 0.00281 0.00030 26 4YY 0.00565 0.00000 0.00000 0.00281 0.00030 27 4ZZ 0.00451 0.00000 0.00000 0.02551 0.00102 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01196 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01196 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00030 27 4ZZ 0.00102 0.00705 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00107 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08765 2 2S -0.05385 0.59413 3 2PX 0.00000 0.00000 0.96451 4 2PY 0.00000 0.00000 0.00000 0.96451 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46144 6 3S -0.03983 0.43876 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31947 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31947 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12588 10 4XX -0.00042 0.00345 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00345 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.01118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00001 0.00000 0.00000 -0.00001 17 2S 0.00001 -0.00091 0.00000 0.00000 0.00227 18 2PX 0.00000 0.00000 -0.00108 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00108 0.00000 20 2PZ -0.00001 0.00227 0.00000 0.00000 0.03142 21 3S 0.00081 -0.01439 0.00000 0.00000 -0.01379 22 3PX 0.00000 0.00000 -0.00802 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00802 0.00000 24 3PZ 0.00046 0.00099 0.00000 0.00000 0.05336 25 4XX 0.00000 -0.00006 0.00000 0.00000 0.00021 26 4YY 0.00000 -0.00006 0.00000 0.00000 0.00021 27 4ZZ -0.00016 0.00414 0.00000 0.00000 0.01339 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00232 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00232 0.00000 6 7 8 9 10 6 3S 0.62301 7 3PX 0.00000 0.42439 8 3PY 0.00000 0.00000 0.42439 9 3PZ 0.00000 0.00000 0.00000 0.13895 10 4XX 0.00400 0.00000 0.00000 0.00000 0.00030 11 4YY 0.00400 0.00000 0.00000 0.00000 0.00010 12 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00081 0.00000 0.00000 0.00046 0.00000 17 2S -0.01439 0.00000 0.00000 0.00099 -0.00006 18 2PX 0.00000 -0.00802 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00802 0.00000 0.00000 20 2PZ -0.01379 0.00000 0.00000 0.05336 0.00021 21 3S -0.03241 0.00000 0.00000 -0.04262 -0.00086 22 3PX 0.00000 -0.02448 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02448 0.00000 0.00000 24 3PZ -0.04262 0.00000 0.00000 0.05408 0.00108 25 4XX -0.00086 0.00000 0.00000 0.00108 0.00000 26 4YY -0.00086 0.00000 0.00000 0.00108 0.00000 27 4ZZ -0.00134 0.00000 0.00000 0.01207 0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00385 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00385 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00034 0.00705 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00107 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 16 2 F 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 17 2S -0.00006 0.00414 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00232 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00232 20 2PZ 0.00021 0.01339 0.00000 0.00000 0.00000 21 3S -0.00086 -0.00134 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00385 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00385 24 3PZ 0.00108 0.01207 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00013 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00013 0.00000 0.00000 0.00000 27 4ZZ 0.00013 0.00338 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00036 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 17 18 19 20 16 2 F 1S 2.08765 17 2S -0.05385 0.59413 18 2PX 0.00000 0.00000 0.96451 19 2PY 0.00000 0.00000 0.00000 0.96451 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.46144 21 3S -0.03983 0.43876 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31947 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31947 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12588 25 4XX -0.00042 0.00345 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00345 0.00000 0.00000 0.00000 27 4ZZ -0.00059 0.01118 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.62301 22 3PX 0.00000 0.42439 23 3PY 0.00000 0.00000 0.42439 24 3PZ 0.00000 0.00000 0.00000 0.13895 25 4XX 0.00400 0.00000 0.00000 0.00000 0.00030 26 4YY 0.00400 0.00000 0.00000 0.00000 0.00010 27 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00034 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00030 27 4ZZ 0.00034 0.00705 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00107 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 Gross orbital populations: 1 1 1 F 1S 1.99365 2 2S 0.98913 3 2PX 1.27719 4 2PY 1.27719 5 2PZ 0.67439 6 3S 0.92768 7 3PX 0.71521 8 3PY 0.71521 9 3PZ 0.34534 10 4XX 0.00828 11 4YY 0.00828 12 4ZZ 0.05324 13 4XY 0.00000 14 4XZ 0.00760 15 4YZ 0.00760 16 2 F 1S 1.99365 17 2S 0.98913 18 2PX 1.27719 19 2PY 1.27719 20 2PZ 0.67439 21 3S 0.92768 22 3PX 0.71521 23 3PY 0.71521 24 3PZ 0.34534 25 4XX 0.00828 26 4YY 0.00828 27 4ZZ 0.05324 28 4XY 0.00000 29 4XZ 0.00760 30 4YZ 0.00760 Condensed to atoms (all electrons): 1 2 1 F 8.969842 0.030158 2 F 0.030158 8.969842 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 47.1910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1645 YY= -9.1645 ZZ= -8.6163 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1827 YY= -0.1827 ZZ= 0.3654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7116 YYYY= -4.7116 ZZZZ= -24.4721 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5705 XXZZ= -5.4544 YYZZ= -5.4544 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.297181068907D+01 E-N=-5.423384352461D+02 KE= 1.984738934240D+02 Symmetry AG KE= 8.816327659753D+01 Symmetry B1G KE= 1.548937231588D-34 Symmetry B2G KE= 7.541117765032D+00 Symmetry B3G KE= 7.541117765032D+00 Symmetry AU KE= 2.769562021439D-34 Symmetry B1U KE= 8.306414727227D+01 Symmetry B2U KE= 6.082117012052D+00 Symmetry B3U KE= 6.082117012052D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.789985 37.087089 2 (SGU)--O -24.789887 37.090589 3 (SGG)--O -1.397358 3.588028 4 (SGU)--O -1.062052 4.441485 5 (SGG)--O -0.608139 3.406521 6 (PIU)--O -0.547841 3.041059 7 (PIU)--O -0.547841 3.041059 8 (PIG)--O -0.372842 3.770559 9 (PIG)--O -0.372842 3.770559 10 (SGU)--V -0.044043 4.772245 11 (SGG)--V 0.837491 2.169975 12 (SGU)--V 0.936297 3.265985 13 (PIU)--V 1.078912 4.706044 14 (PIU)--V 1.078912 4.706044 15 (SGG)--V 1.213862 3.728653 16 (PIG)--V 1.245063 4.314725 17 (PIG)--V 1.245063 4.314725 18 (PIU)--V 1.545730 2.611294 19 (PIU)--V 1.545730 2.611294 20 (SGU)--V 1.654033 3.411292 21 (DLTG)--V 1.654994 2.641430 22 (DLTG)--V 1.654995 2.641430 23 (DLTU)--V 1.969845 2.989726 24 (DLTU)--V 1.969846 2.989726 25 (SGG)--V 2.300212 5.175043 26 (PIG)--V 2.564208 3.764384 27 (PIG)--V 2.564208 3.764384 28 (SGG)--V 3.318090 10.144578 29 (SGU)--V 3.364229 6.243660 30 (SGU)--V 4.048802 10.224289 Total kinetic energy from orbitals= 1.984738934240D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: F2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.66936 2 F 1 S Val( 2S) 1.92451 -1.25860 3 F 1 S Ryd( 3S) 0.00377 1.50658 4 F 1 S Ryd( 4S) 0.00000 3.38958 5 F 1 px Val( 2p) 1.99855 -0.45886 6 F 1 px Ryd( 3p) 0.00030 1.19790 7 F 1 py Val( 2p) 1.99855 -0.45886 8 F 1 py Ryd( 3p) 0.00030 1.19790 9 F 1 pz Val( 2p) 1.06643 -0.40170 10 F 1 pz Ryd( 3p) 0.00134 1.54629 11 F 1 dxy Ryd( 3d) 0.00000 1.81242 12 F 1 dxz Ryd( 3d) 0.00114 2.01757 13 F 1 dyz Ryd( 3d) 0.00114 2.01757 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81242 15 F 1 dz2 Ryd( 3d) 0.00397 2.37799 16 F 2 S Cor( 1S) 1.99999 -24.66936 17 F 2 S Val( 2S) 1.92451 -1.25860 18 F 2 S Ryd( 3S) 0.00377 1.50658 19 F 2 S Ryd( 4S) 0.00000 3.38958 20 F 2 px Val( 2p) 1.99855 -0.45886 21 F 2 px Ryd( 3p) 0.00030 1.19790 22 F 2 py Val( 2p) 1.99855 -0.45886 23 F 2 py Ryd( 3p) 0.00030 1.19790 24 F 2 pz Val( 2p) 1.06643 -0.40170 25 F 2 pz Ryd( 3p) 0.00134 1.54629 26 F 2 dxy Ryd( 3d) 0.00000 1.81242 27 F 2 dxz Ryd( 3d) 0.00114 2.01757 28 F 2 dyz Ryd( 3d) 0.00114 2.01757 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81242 30 F 2 dz2 Ryd( 3d) 0.00397 2.37799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.98805 0.01197 9.00000 F 2 0.00000 1.99999 6.98805 0.01197 9.00000 ======================================================================= * Total * 0.00000 3.99998 13.97609 0.02393 18.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9994% of 4) Valence 13.97609 ( 99.8292% of 14) Natural Minimal Basis 17.97607 ( 99.8670% of 18) Natural Rydberg Basis 0.02393 ( 0.1330% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.92)2p( 5.06)3d( 0.01) F 2 [core]2S( 1.92)2p( 5.06)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 17.99749 0.00251 2 1 0 6 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99998 ( 99.999% of 4) Valence Lewis 13.99752 ( 99.982% of 14) ================== ============================ Total Lewis 17.99749 ( 99.986% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00251 ( 0.014% of 18) ================== ============================ Total non-Lewis 0.00251 ( 0.014% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 7.81%)p11.75( 91.80%)d 0.05( 0.39%) 0.0000 -0.2730 0.0601 0.0001 0.0000 0.0000 0.0000 0.0000 0.9574 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0625 ( 50.00%) 0.7071* F 2 s( 7.81%)p11.75( 91.80%)d 0.05( 0.39%) 0.0000 -0.2730 0.0601 0.0001 0.0000 0.0000 0.0000 0.0000 -0.9574 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0625 2. (1.99999) CR ( 1) F 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 3. (1.99999) 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 4. (1.99993) LP ( 1) F 1 s( 92.51%)p 0.08( 7.49%)d 0.00( 0.00%) 0.0000 0.9618 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.2737 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0009 5. (1.99941) LP ( 2) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0000 6. (1.99941) LP ( 3) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 92.51%)p 0.08( 7.49%)d 0.00( 0.00%) 0.0000 0.9618 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2737 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0009 8. (1.99941) LP ( 2) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 9. (1.99941) LP ( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0086 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 10. (0.00059) RY*( 1) F 1 s( 0.00%)p 1.00( 26.74%)d 2.74( 73.26%) 0.0000 0.0000 0.0000 0.0000 0.0117 0.5170 0.0000 0.0000 0.0000 0.0000 0.0000 0.8559 0.0000 0.0000 0.0000 11. (0.00059) RY*( 2) F 1 s( 0.00%)p 1.00( 26.74%)d 2.74( 73.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.5170 0.0000 0.0000 0.0000 0.0000 0.8559 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 18.05%)p 0.43( 7.80%)d 4.11( 74.15%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 14. (0.00001) RY*( 5) F 1 s( 1.44%)p64.19( 92.27%)d 4.38( 6.29%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 81.68%)p 0.01( 0.64%)d 0.22( 17.67%) 17. (0.00000) RY*( 8) F 1 s( 98.51%)p 0.00( 0.00%)d 0.02( 1.49%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 20. (0.00059) RY*( 1) F 2 s( 0.00%)p 1.00( 26.74%)d 2.74( 73.26%) 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.5170 0.0000 0.0000 0.0000 0.0000 0.0000 0.8559 0.0000 0.0000 0.0000 21. (0.00059) RY*( 2) F 2 s( 0.00%)p 1.00( 26.74%)d 2.74( 73.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.5170 0.0000 0.0000 0.0000 0.0000 0.8559 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 18.05%)p 0.43( 7.80%)d 4.11( 74.15%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 24. (0.00001) RY*( 5) F 2 s( 1.44%)p64.19( 92.27%)d 4.38( 6.29%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 81.68%)p 0.01( 0.64%)d 0.22( 17.67%) 27. (0.00000) RY*( 8) F 2 s( 98.51%)p 0.00( 0.00%)d 0.02( 1.49%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 7.81%)p11.75( 91.80%)d 0.05( 0.39%) ( 50.00%) -0.7071* F 2 s( 7.81%)p11.75( 91.80%)d 0.05( 0.39%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 2) F 1 / 20. RY*( 1) F 2 0.79 2.14 0.037 6. LP ( 3) F 1 / 21. RY*( 2) F 2 0.79 2.14 0.037 8. LP ( 2) F 2 / 10. RY*( 1) F 1 0.79 2.14 0.037 9. LP ( 3) F 2 / 11. RY*( 2) F 1 0.79 2.14 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.90610 2. CR ( 1) F 1 1.99999 -24.66935 3. CR ( 1) F 2 1.99999 -24.66935 4. LP ( 1) F 1 1.99993 -1.20101 5. LP ( 2) F 1 1.99941 -0.45972 20(v) 6. LP ( 3) F 1 1.99941 -0.45972 21(v) 7. LP ( 1) F 2 1.99993 -1.20101 8. LP ( 2) F 2 1.99941 -0.45972 10(v) 9. LP ( 3) F 2 1.99941 -0.45972 11(v) 10. RY*( 1) F 1 0.00059 1.67968 11. RY*( 2) F 1 0.00059 1.67968 12. RY*( 3) F 1 0.00007 2.95264 13. RY*( 4) F 1 0.00000 1.53665 14. RY*( 5) F 1 0.00001 1.26097 15. RY*( 6) F 1 0.00000 1.81242 16. RY*( 7) F 1 0.00000 1.24146 17. RY*( 8) F 1 0.00000 3.35486 18. RY*( 9) F 1 0.00000 1.81242 19. RY*( 10) F 1 0.00000 1.53665 20. RY*( 1) F 2 0.00059 1.67968 21. RY*( 2) F 2 0.00059 1.67968 22. RY*( 3) F 2 0.00007 2.95264 23. RY*( 4) F 2 0.00000 1.53665 24. RY*( 5) F 2 0.00001 1.26097 25. RY*( 6) F 2 0.00000 1.81242 26. RY*( 7) F 2 0.00000 1.24146 27. RY*( 8) F 2 0.00000 3.35486 28. RY*( 9) F 2 0.00000 1.81242 29. RY*( 10) F 2 0.00000 1.53665 30. BD*( 1) F 1 - F 2 0.00000 0.00852 ------------------------------- Total Lewis 17.99749 ( 99.9861%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00251 ( 0.0139%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.108231146 2 9 0.000000000 0.000000000 -0.108231146 ------------------------------------------------------------------- Cartesian Forces: Max 0.108231146 RMS 0.062487281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108231146 RMS 0.108231146 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.67193 ITU= 0 Eigenvalues --- 0.67193 RFO step: Lambda=-1.70030431D-02 EMin= 6.71931335D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11108602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.81D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.10823 0.00000 0.15710 0.15710 2.61374 Item Value Threshold Converged? Maximum Force 0.108231 0.000450 NO RMS Force 0.108231 0.000300 NO Maximum Displacement 0.078550 0.001800 NO RMS Displacement 0.111086 0.001200 NO Predicted change in Energy=-8.711341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.691567 2 9 0 0.000000 0.000000 -0.691567 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.691567 2 9 0 0.000000 0.000000 -0.691567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.8100618 27.8100618 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.9900360770 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.40D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dhk3517\1styearlab\kwundahye_f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -199.497954193 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.016208067 2 9 0.000000000 0.000000000 -0.016208067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208067 RMS 0.009357732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016208067 RMS 0.016208067 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.21D-03 DEPred=-8.71D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7130D-01 Trust test= 1.06D+00 RLast= 1.57D-01 DXMaxT set to 4.71D-01 The second derivative matrix: R1 R1 0.58576 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.58576 RFO step: Lambda= 0.00000000D+00 EMin= 5.85763572D-01 Quartic linear search produced a step of 0.24263. Iteration 1 RMS(Cart)= 0.02695239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 0.01621 0.03812 0.00000 0.03812 2.65186 Item Value Threshold Converged? Maximum Force 0.016208 0.000450 NO RMS Force 0.016208 0.000300 NO Maximum Displacement 0.019058 0.001800 NO RMS Displacement 0.026952 0.001200 NO Predicted change in Energy=-1.922768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0163530 27.0163530 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5446016832 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.84D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dhk3517\1styearlab\kwundahye_f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252123 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000250177 2 9 0.000000000 0.000000000 0.000250177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250177 RMS 0.000144440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000250177 RMS 0.000250177 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.98D-04 DEPred=-1.92D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 7.9263D-01 1.1435D-01 Trust test= 1.55D+00 RLast= 3.81D-02 DXMaxT set to 4.71D-01 The second derivative matrix: R1 R1 0.43179 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.43179 RFO step: Lambda= 0.00000000D+00 EMin= 4.31788720D-01 Quartic linear search produced a step of -0.01613. Iteration 1 RMS(Cart)= 0.00043482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65186 -0.00025 -0.00061 0.00000 -0.00061 2.65124 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000250 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-7.220369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4033 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0163530 27.0163530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33635 -1.09059 -0.58744 Alpha occ. eigenvalues -- -0.52322 -0.52322 -0.39198 -0.39198 Alpha virt. eigenvalues -- -0.12713 0.83923 0.96489 1.06236 1.06236 Alpha virt. eigenvalues -- 1.23816 1.24084 1.24084 1.54023 1.54023 Alpha virt. eigenvalues -- 1.60428 1.69314 1.69315 1.93371 1.93371 Alpha virt. eigenvalues -- 2.04202 2.44380 2.44380 3.30169 3.45603 Alpha virt. eigenvalues -- 3.93710 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79733 -24.79726 -1.33635 -1.09059 -0.58744 1 1 F 1S 0.70227 0.70229 -0.15828 -0.17460 -0.04633 2 2S 0.01427 0.01436 0.36461 0.39976 0.08162 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 -0.00065 -0.00037 -0.09291 0.04983 0.45987 6 3S 0.00891 0.00879 0.29289 0.41105 0.20514 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 0.00014 0.00126 -0.03921 0.01497 0.26958 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03396 0.00824 -0.03724 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15828 0.17460 -0.04633 17 2S 0.01427 -0.01436 0.36461 -0.39976 0.08162 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09291 0.04983 -0.45987 21 3S 0.00891 -0.00879 0.29289 -0.41105 0.20514 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03921 0.01497 -0.26958 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03396 -0.00824 -0.03724 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52322 -0.52322 -0.39198 -0.39198 -0.12713 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04427 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14643 3 2PX 0.46436 0.00000 0.51433 0.00000 0.00000 4 2PY 0.00000 0.46436 0.00000 0.51433 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54785 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16201 7 3PX 0.30498 0.00000 0.34185 0.00000 0.00000 8 3PY 0.00000 0.30498 0.00000 0.34185 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44871 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01965 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01965 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00192 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01821 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01821 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04427 17 2S 0.00000 0.00000 0.00000 0.00000 0.14643 18 2PX 0.46436 0.00000 -0.51433 0.00000 0.00000 19 2PY 0.00000 0.46436 0.00000 -0.51433 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54785 21 3S 0.00000 0.00000 0.00000 0.00000 0.16201 22 3PX 0.30498 0.00000 -0.34185 0.00000 0.00000 23 3PY 0.00000 0.30498 0.00000 -0.34185 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44871 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01965 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01965 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00192 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01821 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01821 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96489 1.06236 1.06236 1.23816 1 1 F 1S -0.06026 -0.03388 0.00000 0.00000 0.00858 2 2S -1.27695 -0.83943 0.00000 0.00000 0.04878 3 2PX 0.00000 0.00000 0.66518 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66518 0.00000 5 2PZ -0.07758 -0.47213 0.00000 0.00000 -0.58059 6 3S 2.33552 1.44736 0.00000 0.00000 0.00396 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11326 0.75947 0.00000 0.00000 0.64858 10 4XX -0.54971 -0.35036 0.00000 0.00000 -0.10412 11 4YY -0.54971 -0.35036 0.00000 0.00000 -0.10412 12 4ZZ -0.66402 -0.53029 0.00000 0.00000 0.31896 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04781 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04781 0.00000 16 2 F 1S -0.06026 0.03388 0.00000 0.00000 0.00858 17 2S -1.27695 0.83943 0.00000 0.00000 0.04878 18 2PX 0.00000 0.00000 0.66518 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66518 0.00000 20 2PZ 0.07758 -0.47213 0.00000 0.00000 0.58059 21 3S 2.33552 -1.44736 0.00000 0.00000 0.00396 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11326 0.75947 0.00000 0.00000 -0.64858 25 4XX -0.54971 0.35036 0.00000 0.00000 -0.10412 26 4YY -0.54971 0.35036 0.00000 0.00000 -0.10412 27 4ZZ -0.66402 0.53029 0.00000 0.00000 0.31896 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04781 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04781 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24084 1.24084 1.54023 1.54023 1.60428 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07354 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13925 3 2PX -0.63334 0.00000 -0.06239 0.00000 0.00000 4 2PY 0.00000 -0.63334 0.00000 -0.06239 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36911 6 3S 0.00000 0.00000 0.00000 0.00000 2.72330 7 3PX 0.86935 0.00000 0.17320 0.00000 0.00000 8 3PY 0.00000 0.86935 0.00000 0.17320 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17760 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29430 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29430 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67265 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10301 0.00000 0.63252 0.00000 0.00000 15 4YZ 0.00000 0.10301 0.00000 0.63252 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07354 17 2S 0.00000 0.00000 0.00000 0.00000 1.13925 18 2PX 0.63334 0.00000 -0.06239 0.00000 0.00000 19 2PY 0.00000 0.63334 0.00000 -0.06239 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36911 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72330 22 3PX -0.86935 0.00000 0.17320 0.00000 0.00000 23 3PY 0.00000 -0.86935 0.00000 0.17320 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17760 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29430 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29430 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67265 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10301 0.00000 -0.63252 0.00000 0.00000 30 4YZ 0.00000 0.10301 0.00000 -0.63252 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69314 1.69315 1.93371 1.93371 2.04202 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03404 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36189 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 0.00000 0.00000 0.00000 0.00000 0.42067 6 3S 0.00000 0.00000 0.00000 0.00000 0.19832 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 0.00000 0.00000 0.00000 0.00000 -0.27980 10 4XX 0.59478 0.00000 0.63162 0.00000 -0.31237 11 4YY -0.59478 0.00000 -0.63162 0.00000 -0.31237 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53791 13 4XY 0.00000 0.68679 0.00000 0.72934 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.03404 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36189 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42067 21 3S 0.00000 0.00000 0.00000 0.00000 0.19832 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27980 25 4XX 0.59478 0.00000 -0.63162 0.00000 -0.31237 26 4YY -0.59478 0.00000 0.63162 0.00000 -0.31237 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53791 28 4XY 0.00000 0.68679 0.00000 -0.72934 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.44380 2.44380 3.30169 3.45603 3.93710 1 1 F 1S 0.00000 0.00000 -0.35030 0.11383 -0.44531 2 2S 0.00000 0.00000 -0.42832 -0.60722 -1.62696 3 2PX 0.15230 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15230 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06227 0.04141 0.20955 6 3S 0.00000 0.00000 2.99163 0.63335 6.56258 7 3PX -0.41173 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41173 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07639 -1.54172 -1.91043 10 4XX 0.00000 0.00000 -1.42354 0.03592 -2.08633 11 4YY 0.00000 0.00000 -1.42354 0.03592 -2.08633 12 4ZZ 0.00000 0.00000 -1.12666 1.64524 -0.82599 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86829 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86829 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35030 -0.11383 0.44531 17 2S 0.00000 0.00000 -0.42832 0.60722 1.62696 18 2PX -0.15230 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15230 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06227 0.04141 0.20955 21 3S 0.00000 0.00000 2.99163 -0.63335 -6.56258 22 3PX 0.41173 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41173 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07639 -1.54172 -1.91043 25 4XX 0.00000 0.00000 -1.42354 -0.03592 2.08633 26 4YY 0.00000 0.00000 -1.42354 -0.03592 2.08633 27 4ZZ 0.00000 0.00000 -1.12666 -1.64524 0.82599 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86829 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86829 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.22237 0.59964 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ -0.03203 0.04712 0.00000 0.00000 0.44519 6 3S -0.23040 0.57622 0.00000 0.00000 0.17519 7 3PX 0.00000 0.00000 0.63489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 9 3PZ -0.01583 0.02743 0.00000 0.00000 0.25672 10 4XX -0.01799 0.00774 0.00000 0.00000 -0.00439 11 4YY -0.01799 0.00774 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02495 0.00000 0.00000 -0.03973 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01457 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01457 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00382 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03253 18 2PX 0.00000 0.00000 -0.09781 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09781 0.00000 20 2PZ -0.00382 0.03253 0.00000 0.00000 -0.43526 21 3S 0.03198 -0.08156 0.00000 0.00000 0.09328 22 3PX 0.00000 0.00000 -0.06840 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06840 0.00000 24 3PZ 0.00892 -0.00341 0.00000 0.00000 -0.25374 25 4XX 0.00053 -0.00151 0.00000 0.00000 -0.00559 26 4YY 0.00053 -0.00151 0.00000 0.00000 -0.00559 27 4ZZ -0.00270 0.01213 0.00000 0.00000 -0.04138 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01926 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01926 0.00000 6 7 8 9 10 6 3S 0.59397 7 3PX 0.00000 0.41974 8 3PY 0.00000 0.00000 0.41974 9 3PZ 0.09997 0.00000 0.00000 0.14887 10 4XX 0.00614 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00614 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01119 0.00000 0.00000 -0.02251 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00955 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00955 0.00000 0.00000 16 2 F 1S 0.03198 0.00000 0.00000 -0.00892 0.00053 17 2S -0.08156 0.00000 0.00000 0.00341 -0.00151 18 2PX 0.00000 -0.06840 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06840 0.00000 0.00000 20 2PZ -0.09328 0.00000 0.00000 -0.25374 0.00559 21 3S -0.08218 0.00000 0.00000 0.07531 -0.00350 22 3PX 0.00000 -0.04769 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04769 0.00000 0.00000 24 3PZ -0.07531 0.00000 0.00000 -0.14797 0.00293 25 4XX -0.00350 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00350 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02298 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00053 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00151 0.01213 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01926 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01926 20 2PZ 0.00559 0.04138 0.00000 0.00000 0.00000 21 3S -0.00350 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 24 3PZ 0.00293 0.02298 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.22237 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03203 -0.04712 0.00000 0.00000 0.44519 21 3S -0.23040 0.57622 0.00000 0.00000 -0.17519 22 3PX 0.00000 0.00000 0.63489 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 24 3PZ 0.01583 -0.02743 0.00000 0.00000 0.25672 25 4XX -0.01799 0.00774 0.00000 0.00000 0.00439 26 4YY -0.01799 0.00774 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02495 0.00000 0.00000 0.03973 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01457 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01457 0.00000 21 22 23 24 25 21 3S 0.59397 22 3PX 0.00000 0.41974 23 3PY 0.00000 0.00000 0.41974 24 3PZ -0.09997 0.00000 0.00000 0.14887 25 4XX 0.00614 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00614 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01119 0.00000 0.00000 0.02251 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00955 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00955 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.05433 0.59964 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44519 6 3S -0.03954 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01819 21 3S 0.00048 -0.00876 0.00000 0.00000 -0.00972 22 3PX 0.00000 0.00000 -0.00449 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00449 0.00000 24 3PZ 0.00041 -0.00091 0.00000 0.00000 0.05074 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00202 0.00000 0.00000 0.00874 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59397 7 3PX 0.00000 0.41974 8 3PY 0.00000 0.00000 0.41974 9 3PZ 0.00000 0.00000 0.00000 0.14887 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00876 0.00000 0.00000 -0.00091 -0.00002 18 2PX 0.00000 -0.00449 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00449 0.00000 0.00000 20 2PZ -0.00972 0.00000 0.00000 0.05074 0.00011 21 3S -0.02333 0.00000 0.00000 -0.03392 -0.00044 22 3PX 0.00000 -0.01354 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01354 0.00000 0.00000 24 3PZ -0.03392 0.00000 0.00000 0.06378 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01042 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00202 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00874 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01042 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00230 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.05433 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44519 21 3S -0.03954 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59397 22 3PX 0.00000 0.41974 23 3PY 0.00000 0.00000 0.41974 24 3PZ 0.00000 0.00000 0.00000 0.14887 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99595 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64232 6 3S 0.93421 7 3PX 0.72153 8 3PY 0.72153 9 3PZ 0.36923 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04734 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99595 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64232 21 3S 0.93421 22 3PX 0.72153 23 3PY 0.72153 24 3PZ 0.36923 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04734 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928416 0.071584 2 F 0.071584 8.928416 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.6094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2344 YY= -9.2344 ZZ= -8.3832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2837 YY= -0.2837 ZZ= 0.5675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7709 YYYY= -4.7709 ZZZZ= -27.4923 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0795 YYZZ= -6.0795 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.054460168319D+01 E-N=-5.373586458804D+02 KE= 1.981993067829D+02 Symmetry AG KE= 8.804388817070D+01 Symmetry B1G KE= 9.513116135864D-35 Symmetry B2G KE= 7.415014251878D+00 Symmetry B3G KE= 7.415014251878D+00 Symmetry AU KE= 1.567097539858D-34 Symmetry B1U KE= 8.303444361418D+01 Symmetry B2U KE= 6.145473247150D+00 Symmetry B3U KE= 6.145473247150D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797333 37.090231 2 (SGU)--O -24.797262 37.091578 3 (SGG)--O -1.336350 3.617029 4 (SGU)--O -1.090594 4.425644 5 (SGG)--O -0.587436 3.314683 6 (PIU)--O -0.523222 3.072737 7 (PIU)--O -0.523222 3.072737 8 (PIG)--O -0.391979 3.707507 9 (PIG)--O -0.391979 3.707507 10 (SGU)--V -0.127128 4.523439 11 (SGG)--V 0.839227 2.179919 12 (SGU)--V 0.964886 3.323690 13 (PIU)--V 1.062361 4.654451 14 (PIU)--V 1.062361 4.654451 15 (SGG)--V 1.238159 3.968851 16 (PIG)--V 1.240839 4.324289 17 (PIG)--V 1.240839 4.324289 18 (PIU)--V 1.540227 2.570030 19 (PIU)--V 1.540227 2.570030 20 (SGU)--V 1.604278 3.387826 21 (DLTG)--V 1.693145 2.672565 22 (DLTG)--V 1.693146 2.672565 23 (DLTU)--V 1.933706 2.943711 24 (DLTU)--V 1.933707 2.943711 25 (SGG)--V 2.042016 4.716170 26 (PIG)--V 2.443802 3.665140 27 (PIG)--V 2.443802 3.665140 28 (SGG)--V 3.301689 9.969467 29 (SGU)--V 3.456029 6.515304 30 (SGU)--V 3.937096 9.868685 Total kinetic energy from orbitals= 1.981993067829D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: F2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69734 2 F 1 S Val( 2S) 1.95221 -1.25739 3 F 1 S Ryd( 3S) 0.00211 1.41007 4 F 1 S Ryd( 4S) 0.00000 3.39968 5 F 1 px Val( 2p) 1.99925 -0.45683 6 F 1 px Ryd( 3p) 0.00010 1.18882 7 F 1 py Val( 2p) 1.99925 -0.45683 8 F 1 py Ryd( 3p) 0.00010 1.18882 9 F 1 pz Val( 2p) 1.04260 -0.40410 10 F 1 pz Ryd( 3p) 0.00069 1.55318 11 F 1 dxy Ryd( 3d) 0.00000 1.81343 12 F 1 dxz Ryd( 3d) 0.00065 1.95403 13 F 1 dyz Ryd( 3d) 0.00065 1.95403 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81343 15 F 1 dz2 Ryd( 3d) 0.00240 2.31953 16 F 2 S Cor( 1S) 1.99999 -24.69734 17 F 2 S Val( 2S) 1.95221 -1.25739 18 F 2 S Ryd( 3S) 0.00211 1.41007 19 F 2 S Ryd( 4S) 0.00000 3.39968 20 F 2 px Val( 2p) 1.99925 -0.45683 21 F 2 px Ryd( 3p) 0.00010 1.18882 22 F 2 py Val( 2p) 1.99925 -0.45683 23 F 2 py Ryd( 3p) 0.00010 1.18882 24 F 2 pz Val( 2p) 1.04260 -0.40410 25 F 2 pz Ryd( 3p) 0.00069 1.55318 26 F 2 dxy Ryd( 3d) 0.00000 1.81343 27 F 2 dxz Ryd( 3d) 0.00065 1.95403 28 F 2 dyz Ryd( 3d) 0.00065 1.95403 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81343 30 F 2 dz2 Ryd( 3d) 0.00240 2.31953 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99331 0.00670 9.00000 F 2 0.00000 1.99999 6.99331 0.00670 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98661 0.01340 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98661 ( 99.9044% of 14) Natural Minimal Basis 17.98660 ( 99.9256% of 18) Natural Rydberg Basis 0.01340 ( 0.0744% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99887 0.00113 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99887 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00113 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00113 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 0.0000 -0.2173 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 0.0000 -0.2173 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0260 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 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 3. (1.99999) 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 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.74%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2178 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.74%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2178 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3132 0.0000 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3132 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.27%)p 2.91( 3.70%)d74.73( 95.03%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.48%)d65.54( 3.47%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3132 0.0000 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3132 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.27%)p 2.91( 3.70%)d74.73( 95.03%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.48%)d65.54( 3.47%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77541 2. CR ( 1) F 1 1.99999 -24.69733 3. CR ( 1) F 2 1.99999 -24.69733 4. LP ( 1) F 1 1.99993 -1.21926 5. LP ( 2) F 1 1.99975 -0.45732 6. LP ( 3) F 1 1.99975 -0.45732 7. LP ( 1) F 2 1.99993 -1.21926 8. LP ( 2) F 2 1.99975 -0.45732 9. LP ( 3) F 2 1.99975 -0.45732 10. RY*( 1) F 1 0.00025 1.81629 11. RY*( 2) F 1 0.00025 1.81629 12. RY*( 3) F 1 0.00007 2.57915 13. RY*( 4) F 1 0.00000 1.32704 14. RY*( 5) F 1 0.00000 1.38554 15. RY*( 6) F 1 0.00000 1.81343 16. RY*( 7) F 1 0.00000 1.32765 17. RY*( 8) F 1 0.00000 3.38458 18. RY*( 9) F 1 0.00000 1.81343 19. RY*( 10) F 1 0.00000 1.32704 20. RY*( 1) F 2 0.00025 1.81629 21. RY*( 2) F 2 0.00025 1.81629 22. RY*( 3) F 2 0.00007 2.57915 23. RY*( 4) F 2 0.00000 1.32704 24. RY*( 5) F 2 0.00000 1.38554 25. RY*( 6) F 2 0.00000 1.81343 26. RY*( 7) F 2 0.00000 1.32765 27. RY*( 8) F 2 0.00000 3.38458 28. RY*( 9) F 2 0.00000 1.81343 29. RY*( 10) F 2 0.00000 1.32704 30. BD*( 1) F 1 - F 2 0.00000 -0.09795 ------------------------------- Total Lewis 17.99887 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00113 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|F2|DHK3517|22-Fe b-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||F2 opt||0,1|F,0.,0.,0.7016518719|F,0.,0.,-0. 7016518719||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982521|RMSD= 3.909e-009|RMSF=1.444e-004|Dipole=0.,0.,0.|Quadrupole=-0.210948,-0.210 948,0.4218959,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:06:53 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dhk3517\1styearlab\kwundahye_f2_opt.chk" ------ F2 opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.7016518719 F,0,0.,0.,-0.7016518719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701652 2 9 0 0.000000 0.000000 -0.701652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0163530 27.0163530 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5446016832 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 30 RedAO= T EigKep= 9.84D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dhk3517\1styearlab\kwundahye_f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -199.498252123 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.09D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.31D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.60D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.80D-10 5.46D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.93D-14 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79733 -24.79726 -1.33635 -1.09059 -0.58744 Alpha occ. eigenvalues -- -0.52322 -0.52322 -0.39198 -0.39198 Alpha virt. eigenvalues -- -0.12713 0.83923 0.96489 1.06236 1.06236 Alpha virt. eigenvalues -- 1.23816 1.24084 1.24084 1.54023 1.54023 Alpha virt. eigenvalues -- 1.60428 1.69314 1.69315 1.93371 1.93371 Alpha virt. eigenvalues -- 2.04202 2.44380 2.44380 3.30169 3.45603 Alpha virt. eigenvalues -- 3.93710 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79733 -24.79726 -1.33635 -1.09059 -0.58744 1 1 F 1S 0.70227 0.70229 -0.15828 -0.17460 -0.04633 2 2S 0.01427 0.01436 0.36461 0.39976 0.08162 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 -0.00065 -0.00037 -0.09291 0.04983 0.45987 6 3S 0.00891 0.00879 0.29289 0.41105 0.20514 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 0.00014 0.00126 -0.03921 0.01497 0.26958 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03396 0.00824 -0.03724 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70227 -0.70229 -0.15828 0.17460 -0.04633 17 2S 0.01427 -0.01436 0.36461 -0.39976 0.08162 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00065 -0.00037 0.09291 0.04983 -0.45987 21 3S 0.00891 -0.00879 0.29289 -0.41105 0.20514 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03921 0.01497 -0.26958 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03396 -0.00824 -0.03724 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52322 -0.52322 -0.39198 -0.39198 -0.12713 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04427 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14643 3 2PX 0.00000 0.46436 0.51433 0.00000 0.00000 4 2PY 0.46436 0.00000 0.00000 0.51433 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54785 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16201 7 3PX 0.00000 0.30498 0.34185 0.00000 0.00000 8 3PY 0.30498 0.00000 0.00000 0.34185 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44871 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01965 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01965 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00192 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01821 0.00228 0.00000 0.00000 15 4YZ -0.01821 0.00000 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04427 17 2S 0.00000 0.00000 0.00000 0.00000 0.14643 18 2PX 0.00000 0.46436 -0.51433 0.00000 0.00000 19 2PY 0.46436 0.00000 0.00000 -0.51433 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54785 21 3S 0.00000 0.00000 0.00000 0.00000 0.16201 22 3PX 0.00000 0.30498 -0.34185 0.00000 0.00000 23 3PY 0.30498 0.00000 0.00000 -0.34185 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44871 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01965 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01965 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00192 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01821 0.00228 0.00000 0.00000 30 4YZ 0.01821 0.00000 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96489 1.06236 1.06236 1.23816 1 1 F 1S -0.06026 -0.03388 0.00000 0.00000 0.00858 2 2S -1.27695 -0.83943 0.00000 0.00000 0.04878 3 2PX 0.00000 0.00000 0.66518 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66518 0.00000 5 2PZ -0.07758 -0.47213 0.00000 0.00000 -0.58059 6 3S 2.33552 1.44736 0.00000 0.00000 0.00396 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11326 0.75947 0.00000 0.00000 0.64858 10 4XX -0.54971 -0.35036 0.00000 0.00000 -0.10412 11 4YY -0.54971 -0.35036 0.00000 0.00000 -0.10412 12 4ZZ -0.66402 -0.53029 0.00000 0.00000 0.31896 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04781 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04781 0.00000 16 2 F 1S -0.06026 0.03388 0.00000 0.00000 0.00858 17 2S -1.27695 0.83943 0.00000 0.00000 0.04878 18 2PX 0.00000 0.00000 0.66518 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66518 0.00000 20 2PZ 0.07758 -0.47213 0.00000 0.00000 0.58059 21 3S 2.33552 -1.44736 0.00000 0.00000 0.00396 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11326 0.75947 0.00000 0.00000 -0.64858 25 4XX -0.54971 0.35036 0.00000 0.00000 -0.10412 26 4YY -0.54971 0.35036 0.00000 0.00000 -0.10412 27 4ZZ -0.66402 0.53029 0.00000 0.00000 0.31896 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04781 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04781 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24084 1.24084 1.54023 1.54023 1.60428 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07354 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13925 3 2PX -0.63334 0.00000 -0.06239 0.00000 0.00000 4 2PY 0.00000 -0.63334 0.00000 -0.06239 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36911 6 3S 0.00000 0.00000 0.00000 0.00000 2.72330 7 3PX 0.86935 0.00000 0.17320 0.00000 0.00000 8 3PY 0.00000 0.86935 0.00000 0.17320 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17760 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29430 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29430 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67265 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10301 0.00000 0.63252 0.00000 0.00000 15 4YZ 0.00000 0.10301 0.00000 0.63252 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07354 17 2S 0.00000 0.00000 0.00000 0.00000 1.13925 18 2PX 0.63334 0.00000 -0.06239 0.00000 0.00000 19 2PY 0.00000 0.63334 0.00000 -0.06239 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36911 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72330 22 3PX -0.86935 0.00000 0.17320 0.00000 0.00000 23 3PY 0.00000 -0.86935 0.00000 0.17320 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17760 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29430 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29430 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67265 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10301 0.00000 -0.63252 0.00000 0.00000 30 4YZ 0.00000 0.10301 0.00000 -0.63252 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69314 1.69315 1.93371 1.93371 2.04202 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03404 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36189 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 0.00000 0.00000 0.00000 0.00000 0.42067 6 3S 0.00000 0.00000 0.00000 0.00000 0.19832 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 0.00000 0.00000 0.00000 0.00000 -0.27980 10 4XX 0.59478 0.00000 0.63162 0.00000 -0.31237 11 4YY -0.59478 0.00000 -0.63162 0.00000 -0.31237 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53791 13 4XY 0.00000 0.68679 0.00000 0.72934 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.03404 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36189 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42067 21 3S 0.00000 0.00000 0.00000 0.00000 0.19832 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27980 25 4XX 0.59478 0.00000 -0.63162 0.00000 -0.31237 26 4YY -0.59478 0.00000 0.63162 0.00000 -0.31237 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53791 28 4XY 0.00000 0.68679 0.00000 -0.72934 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.44380 2.44380 3.30169 3.45603 3.93710 1 1 F 1S 0.00000 0.00000 -0.35030 0.11383 -0.44531 2 2S 0.00000 0.00000 -0.42832 -0.60722 -1.62696 3 2PX 0.15230 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15230 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06227 0.04141 0.20955 6 3S 0.00000 0.00000 2.99163 0.63335 6.56258 7 3PX -0.41173 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41173 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07639 -1.54172 -1.91043 10 4XX 0.00000 0.00000 -1.42354 0.03592 -2.08633 11 4YY 0.00000 0.00000 -1.42354 0.03592 -2.08633 12 4ZZ 0.00000 0.00000 -1.12666 1.64524 -0.82599 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86829 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86829 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35030 -0.11383 0.44531 17 2S 0.00000 0.00000 -0.42832 0.60722 1.62696 18 2PX -0.15230 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15230 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06227 0.04141 0.20955 21 3S 0.00000 0.00000 2.99163 -0.63335 -6.56258 22 3PX 0.41173 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41173 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07639 -1.54172 -1.91043 25 4XX 0.00000 0.00000 -1.42354 -0.03592 2.08633 26 4YY 0.00000 0.00000 -1.42354 -0.03592 2.08633 27 4ZZ 0.00000 0.00000 -1.12666 -1.64524 0.82599 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86829 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86829 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.22237 0.59964 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ -0.03203 0.04712 0.00000 0.00000 0.44519 6 3S -0.23040 0.57622 0.00000 0.00000 0.17519 7 3PX 0.00000 0.00000 0.63489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 9 3PZ -0.01583 0.02743 0.00000 0.00000 0.25672 10 4XX -0.01799 0.00774 0.00000 0.00000 -0.00439 11 4YY -0.01799 0.00774 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02495 0.00000 0.00000 -0.03973 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01457 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01457 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00382 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03253 18 2PX 0.00000 0.00000 -0.09781 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09781 0.00000 20 2PZ -0.00382 0.03253 0.00000 0.00000 -0.43526 21 3S 0.03198 -0.08156 0.00000 0.00000 0.09328 22 3PX 0.00000 0.00000 -0.06840 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06840 0.00000 24 3PZ 0.00892 -0.00341 0.00000 0.00000 -0.25374 25 4XX 0.00053 -0.00151 0.00000 0.00000 -0.00559 26 4YY 0.00053 -0.00151 0.00000 0.00000 -0.00559 27 4ZZ -0.00270 0.01213 0.00000 0.00000 -0.04138 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01926 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01926 0.00000 6 7 8 9 10 6 3S 0.59397 7 3PX 0.00000 0.41974 8 3PY 0.00000 0.00000 0.41974 9 3PZ 0.09997 0.00000 0.00000 0.14887 10 4XX 0.00614 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00614 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01119 0.00000 0.00000 -0.02251 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00955 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00955 0.00000 0.00000 16 2 F 1S 0.03198 0.00000 0.00000 -0.00892 0.00053 17 2S -0.08156 0.00000 0.00000 0.00341 -0.00151 18 2PX 0.00000 -0.06840 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06840 0.00000 0.00000 20 2PZ -0.09328 0.00000 0.00000 -0.25374 0.00559 21 3S -0.08218 0.00000 0.00000 0.07531 -0.00350 22 3PX 0.00000 -0.04769 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04769 0.00000 0.00000 24 3PZ -0.07531 0.00000 0.00000 -0.14797 0.00293 25 4XX -0.00350 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00350 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02298 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00053 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00151 0.01213 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01926 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01926 20 2PZ 0.00559 0.04138 0.00000 0.00000 0.00000 21 3S -0.00350 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 24 3PZ 0.00293 0.02298 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.22237 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03203 -0.04712 0.00000 0.00000 0.44519 21 3S -0.23040 0.57622 0.00000 0.00000 -0.17519 22 3PX 0.00000 0.00000 0.63489 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 24 3PZ 0.01583 -0.02743 0.00000 0.00000 0.25672 25 4XX -0.01799 0.00774 0.00000 0.00000 0.00439 26 4YY -0.01799 0.00774 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02495 0.00000 0.00000 0.03973 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01457 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01457 0.00000 21 22 23 24 25 21 3S 0.59397 22 3PX 0.00000 0.41974 23 3PY 0.00000 0.00000 0.41974 24 3PZ -0.09997 0.00000 0.00000 0.14887 25 4XX 0.00614 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00614 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01119 0.00000 0.00000 0.02251 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00955 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00955 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.05433 0.59964 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44519 6 3S -0.03954 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01819 21 3S 0.00048 -0.00876 0.00000 0.00000 -0.00972 22 3PX 0.00000 0.00000 -0.00449 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00449 0.00000 24 3PZ 0.00041 -0.00091 0.00000 0.00000 0.05074 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00202 0.00000 0.00000 0.00874 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59397 7 3PX 0.00000 0.41974 8 3PY 0.00000 0.00000 0.41974 9 3PZ 0.00000 0.00000 0.00000 0.14887 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00876 0.00000 0.00000 -0.00091 -0.00002 18 2PX 0.00000 -0.00449 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00449 0.00000 0.00000 20 2PZ -0.00972 0.00000 0.00000 0.05074 0.00011 21 3S -0.02333 0.00000 0.00000 -0.03392 -0.00044 22 3PX 0.00000 -0.01354 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01354 0.00000 0.00000 24 3PZ -0.03392 0.00000 0.00000 0.06378 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01042 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00202 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00874 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01042 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00230 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.05433 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44519 21 3S -0.03954 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12824 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59397 22 3PX 0.00000 0.41974 23 3PY 0.00000 0.00000 0.41974 24 3PZ 0.00000 0.00000 0.00000 0.14887 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00793 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99595 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64232 6 3S 0.93421 7 3PX 0.72153 8 3PY 0.72153 9 3PZ 0.36923 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04734 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99595 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64232 21 3S 0.93421 22 3PX 0.72153 23 3PY 0.72153 24 3PZ 0.36923 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04734 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928416 0.071584 2 F 0.071584 8.928416 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 APT charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.6094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2344 YY= -9.2344 ZZ= -8.3832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2837 YY= -0.2837 ZZ= 0.5675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7709 YYYY= -4.7709 ZZZZ= -27.4923 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0795 YYZZ= -6.0795 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.054460168319D+01 E-N=-5.373586459265D+02 KE= 1.981993068133D+02 Symmetry AG KE= 8.804388819188D+01 Symmetry B1G KE= 9.513116168253D-35 Symmetry B2G KE= 7.415014250000D+00 Symmetry B3G KE= 7.415014250000D+00 Symmetry AU KE= 1.567097525313D-34 Symmetry B1U KE= 8.303444362201D+01 Symmetry B2U KE= 6.145473249728D+00 Symmetry B3U KE= 6.145473249728D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797333 37.090231 2 (SGU)--O -24.797262 37.091578 3 (SGG)--O -1.336350 3.617029 4 (SGU)--O -1.090594 4.425644 5 (SGG)--O -0.587436 3.314683 6 (PIU)--O -0.523222 3.072737 7 (PIU)--O -0.523222 3.072737 8 (PIG)--O -0.391979 3.707507 9 (PIG)--O -0.391979 3.707507 10 (SGU)--V -0.127128 4.523439 11 (SGG)--V 0.839227 2.179919 12 (SGU)--V 0.964886 3.323690 13 (PIU)--V 1.062361 4.654451 14 (PIU)--V 1.062361 4.654451 15 (SGG)--V 1.238159 3.968851 16 (PIG)--V 1.240839 4.324289 17 (PIG)--V 1.240839 4.324289 18 (PIU)--V 1.540227 2.570030 19 (PIU)--V 1.540227 2.570030 20 (SGU)--V 1.604278 3.387826 21 (DLTG)--V 1.693145 2.672565 22 (DLTG)--V 1.693146 2.672565 23 (DLTU)--V 1.933706 2.943711 24 (DLTU)--V 1.933707 2.943711 25 (SGG)--V 2.042016 4.716170 26 (PIG)--V 2.443802 3.665140 27 (PIG)--V 2.443802 3.665140 28 (SGG)--V 3.301689 9.969467 29 (SGU)--V 3.456029 6.515304 30 (SGU)--V 3.937096 9.868685 Total kinetic energy from orbitals= 1.981993068133D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.829 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.698 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: F2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69734 2 F 1 S Val( 2S) 1.95221 -1.25739 3 F 1 S Ryd( 3S) 0.00211 1.41007 4 F 1 S Ryd( 4S) 0.00000 3.39968 5 F 1 px Val( 2p) 1.99925 -0.45683 6 F 1 px Ryd( 3p) 0.00010 1.18882 7 F 1 py Val( 2p) 1.99925 -0.45683 8 F 1 py Ryd( 3p) 0.00010 1.18882 9 F 1 pz Val( 2p) 1.04260 -0.40410 10 F 1 pz Ryd( 3p) 0.00069 1.55318 11 F 1 dxy Ryd( 3d) 0.00000 1.81343 12 F 1 dxz Ryd( 3d) 0.00065 1.95403 13 F 1 dyz Ryd( 3d) 0.00065 1.95403 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81343 15 F 1 dz2 Ryd( 3d) 0.00240 2.31953 16 F 2 S Cor( 1S) 1.99999 -24.69734 17 F 2 S Val( 2S) 1.95221 -1.25739 18 F 2 S Ryd( 3S) 0.00211 1.41007 19 F 2 S Ryd( 4S) 0.00000 3.39968 20 F 2 px Val( 2p) 1.99925 -0.45683 21 F 2 px Ryd( 3p) 0.00010 1.18882 22 F 2 py Val( 2p) 1.99925 -0.45683 23 F 2 py Ryd( 3p) 0.00010 1.18882 24 F 2 pz Val( 2p) 1.04260 -0.40410 25 F 2 pz Ryd( 3p) 0.00069 1.55318 26 F 2 dxy Ryd( 3d) 0.00000 1.81343 27 F 2 dxz Ryd( 3d) 0.00065 1.95403 28 F 2 dyz Ryd( 3d) 0.00065 1.95403 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81343 30 F 2 dz2 Ryd( 3d) 0.00240 2.31953 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99331 0.00670 9.00000 F 2 0.00000 1.99999 6.99331 0.00670 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98661 0.01340 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98661 ( 99.9044% of 14) Natural Minimal Basis 17.98660 ( 99.9256% of 18) Natural Rydberg Basis 0.01340 ( 0.0744% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99887 0.00113 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99887 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00113 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00113 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 0.0000 -0.2173 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 0.0000 -0.2173 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0260 0.0000 0.0000 0.0000 0.0000 -0.0482 2. (1.99999) CR ( 1) F 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 3. (1.99999) 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 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.74%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2178 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.74%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2178 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3132 0.0000 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3132 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.27%)p 2.91( 3.70%)d74.73( 95.03%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.48%)d65.54( 3.47%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3132 0.0000 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3132 0.0000 0.0000 0.0000 0.0000 0.9496 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.27%)p 2.91( 3.70%)d74.73( 95.03%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.48%)d65.54( 3.47%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.93%)p19.24( 94.84%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77541 2. CR ( 1) F 1 1.99999 -24.69733 3. CR ( 1) F 2 1.99999 -24.69733 4. LP ( 1) F 1 1.99993 -1.21926 5. LP ( 2) F 1 1.99975 -0.45732 6. LP ( 3) F 1 1.99975 -0.45732 7. LP ( 1) F 2 1.99993 -1.21926 8. LP ( 2) F 2 1.99975 -0.45732 9. LP ( 3) F 2 1.99975 -0.45732 10. RY*( 1) F 1 0.00025 1.81629 11. RY*( 2) F 1 0.00025 1.81629 12. RY*( 3) F 1 0.00007 2.57915 13. RY*( 4) F 1 0.00000 1.32704 14. RY*( 5) F 1 0.00000 1.38554 15. RY*( 6) F 1 0.00000 1.81343 16. RY*( 7) F 1 0.00000 1.32765 17. RY*( 8) F 1 0.00000 3.38458 18. RY*( 9) F 1 0.00000 1.81343 19. RY*( 10) F 1 0.00000 1.32704 20. RY*( 1) F 2 0.00025 1.81629 21. RY*( 2) F 2 0.00025 1.81629 22. RY*( 3) F 2 0.00007 2.57915 23. RY*( 4) F 2 0.00000 1.32704 24. RY*( 5) F 2 0.00000 1.38554 25. RY*( 6) F 2 0.00000 1.81343 26. RY*( 7) F 2 0.00000 1.32765 27. RY*( 8) F 2 0.00000 3.38458 28. RY*( 9) F 2 0.00000 1.81343 29. RY*( 10) F 2 0.00000 1.32704 30. BD*( 1) F 1 - F 2 0.00000 -0.09795 ------------------------------- Total Lewis 17.99887 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00113 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0021 -0.0015 -0.0015 15.3385 15.3385 1063.5340 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 1063.5340 Red. masses -- 18.9984 Frc consts -- 12.6611 IR Inten -- 0.0000 Atom AN X Y Z 1 9 0.00 0.00 0.71 2 9 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 37.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 66.80181 66.80181 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29658 Rotational constant (GHZ): 27.016353 Zero-point vibrational energy 6361.3 (Joules/Mol) 1.52040 (Kcal/Mol) Vibrational temperatures: 1530.19 (Kelvin) Zero-point correction= 0.002423 (Hartree/Particle) Thermal correction to Energy= 0.004812 Thermal correction to Enthalpy= 0.005756 Thermal correction to Gibbs Free Energy= -0.017203 Sum of electronic and zero-point Energies= -199.495829 Sum of electronic and thermal Energies= -199.493440 Sum of electronic and thermal Enthalpies= -199.492496 Sum of electronic and thermal Free Energies= -199.515455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.020 5.281 48.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.416 Vibrational 1.538 0.313 0.072 Q Log10(Q) Ln(Q) Total Bot 0.818078D+08 7.912795 18.219883 Total V=0 0.106476D+10 9.027253 20.786018 Vib (Bot) 0.772882D-01 -1.111887 -2.560214 Vib (V=0) 0.100594D+01 0.002571 0.005921 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114976D+03 2.060606 4.744720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000250180 2 9 0.000000000 0.000000000 0.000250180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250180 RMS 0.000144441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250180 RMS 0.000250180 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.40661 ITU= 0 Eigenvalues --- 0.40661 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65186 -0.00025 0.00000 -0.00062 -0.00062 2.65124 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000250 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-7.696489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4033 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|F2|DHK3517|22-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||F2 opt||0,1|F,0.,0.,0.7016518719|F,0.,0.,-0.7016518719||Ve rsion=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982521|RMSD=1.060e-010|RMS F=1.444e-004|ZeroPoint=0.0024229|Thermal=0.0048121|Dipole=0.,0.,0.|Dip oleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3 .0001511,0.,3.0001511,0.,0.,9.8289676|PG=D*H [C*(F1.F1)]|NImag=0||0.00 008458,0.,0.00008458,0.,0.,0.40661304,-0.00008458,0.,0.,0.00008458,0., -0.00008458,0.,0.,0.00008458,0.,0.,-0.40661304,0.,0.,0.40661304||0.,0. ,0.00025018,0.,0.,-0.00025018|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:07:54 2018.