Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5944. 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 07-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.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 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -2.82319 -1.78707 0. F -3.98319 -1.78707 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.16 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 -2.823194 -1.787072 0.000000 2 9 0 -3.983194 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.580000 2 9 0 0.000000 0.000000 -0.580000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.5379467 39.5379467 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 36.9511671515 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= 5.18D-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) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -199.426207846 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0019 ********************************************************************** 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) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.77780 -24.77767 -1.51853 -1.01329 -0.63607 Alpha occ. eigenvalues -- -0.59617 -0.59617 -0.33629 -0.33629 Alpha virt. eigenvalues -- 0.12118 0.83011 0.88309 1.08934 1.08934 Alpha virt. eigenvalues -- 1.17003 1.24896 1.24896 1.59424 1.59424 Alpha virt. eigenvalues -- 1.59701 1.59701 1.73777 2.02957 2.02957 Alpha virt. eigenvalues -- 2.70873 2.72525 2.72525 3.17197 3.33176 Alpha virt. eigenvalues -- 4.19256 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.77780 -24.77767 -1.51853 -1.01329 -0.63607 1 1 F 1S 0.70226 0.70215 -0.15300 -0.17165 -0.06383 2 2S 0.01483 0.01375 0.35275 0.39329 0.10300 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 -0.00130 -0.00067 -0.16326 0.09768 0.45889 6 3S 0.00895 0.01092 0.22349 0.43810 0.30070 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 0.00044 -0.00006 -0.05427 0.03668 0.24091 10 4XX -0.00513 -0.00571 0.00309 0.00833 -0.00457 11 4YY -0.00513 -0.00571 0.00309 0.00833 -0.00457 12 4ZZ -0.00561 -0.00536 0.04845 -0.00260 -0.04665 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 0.70226 -0.70215 -0.15300 0.17165 -0.06383 17 2S 0.01483 -0.01375 0.35275 -0.39329 0.10300 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 0.00130 -0.00067 0.16326 0.09768 -0.45889 21 3S 0.00895 -0.01092 0.22349 -0.43810 0.30070 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 -0.00044 -0.00006 0.05427 0.03668 -0.24091 25 4XX -0.00513 0.00571 0.00309 -0.00833 -0.00457 26 4YY -0.00513 0.00571 0.00309 -0.00833 -0.00457 27 4ZZ -0.00561 0.00536 0.04845 0.00260 -0.04665 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 -- -0.59617 -0.59617 -0.33629 -0.33629 0.12118 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.07477 2 2S 0.00000 0.00000 0.00000 0.00000 -0.22015 3 2PX 0.00000 0.45936 0.52609 0.00000 0.00000 4 2PY 0.45936 0.00000 0.00000 0.52609 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55141 6 3S 0.00000 0.00000 0.00000 0.00000 -0.55621 7 3PX 0.00000 0.28063 0.37439 0.00000 0.00000 8 3PY 0.28063 0.00000 0.00000 0.37439 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.71486 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.02053 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.02053 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01724 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03069 0.00238 0.00000 0.00000 15 4YZ -0.03069 0.00000 0.00000 0.00238 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07477 17 2S 0.00000 0.00000 0.00000 0.00000 0.22015 18 2PX 0.00000 0.45936 -0.52609 0.00000 0.00000 19 2PY 0.45936 0.00000 0.00000 -0.52609 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55141 21 3S 0.00000 0.00000 0.00000 0.00000 0.55621 22 3PX 0.00000 0.28063 -0.37439 0.00000 0.00000 23 3PY 0.28063 0.00000 0.00000 -0.37439 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.71486 25 4XX 0.00000 0.00000 0.00000 0.00000 0.02053 26 4YY 0.00000 0.00000 0.00000 0.00000 0.02053 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01724 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03069 0.00238 0.00000 0.00000 30 4YZ 0.03069 0.00000 0.00000 0.00238 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83011 0.88309 1.08934 1.08934 1.17003 1 1 F 1S -0.06219 -0.01713 0.00000 0.00000 0.00700 2 2S -1.24462 -0.51719 0.00000 0.00000 -0.08375 3 2PX 0.00000 0.00000 0.66391 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66391 0.00000 5 2PZ -0.09583 -0.46163 0.00000 0.00000 -0.52056 6 3S 2.24327 -0.01465 0.00000 0.00000 0.28355 7 3PX 0.00000 0.00000 -0.64173 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.64173 0.00000 9 3PZ 0.01932 1.56202 0.00000 0.00000 0.69752 10 4XX -0.52434 -0.17548 0.00000 0.00000 -0.15948 11 4YY -0.52434 -0.17548 0.00000 0.00000 -0.15948 12 4ZZ -0.66745 -0.69140 0.00000 0.00000 0.21731 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07184 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.07184 0.00000 16 2 F 1S -0.06219 0.01713 0.00000 0.00000 0.00700 17 2S -1.24462 0.51719 0.00000 0.00000 -0.08375 18 2PX 0.00000 0.00000 0.66391 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66391 0.00000 20 2PZ 0.09583 -0.46163 0.00000 0.00000 0.52056 21 3S 2.24327 0.01465 0.00000 0.00000 0.28355 22 3PX 0.00000 0.00000 -0.64173 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.64173 0.00000 24 3PZ -0.01932 1.56202 0.00000 0.00000 -0.69752 25 4XX -0.52434 0.17548 0.00000 0.00000 -0.15948 26 4YY -0.52434 0.17548 0.00000 0.00000 -0.15948 27 4ZZ -0.66745 0.69140 0.00000 0.00000 0.21731 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07184 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.07184 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTG)-- Eigenvalues -- 1.24896 1.24896 1.59424 1.59424 1.59701 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.63398 0.00000 0.12853 0.00000 0.00000 4 2PY 0.00000 -0.63398 0.00000 0.12853 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.98285 0.00000 0.05727 0.00000 0.00000 8 3PY 0.00000 0.98285 0.00000 0.05727 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.66044 14 4XZ 0.04117 0.00000 0.60354 0.00000 0.00000 15 4YZ 0.00000 0.04117 0.00000 0.60354 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.63398 0.00000 0.12853 0.00000 0.00000 19 2PY 0.00000 0.63398 0.00000 0.12853 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX -0.98285 0.00000 0.05727 0.00000 0.00000 23 3PY 0.00000 -0.98285 0.00000 0.05727 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.66044 29 4XZ 0.04117 0.00000 -0.60354 0.00000 0.00000 30 4YZ 0.00000 0.04117 0.00000 -0.60354 0.00000 21 22 23 24 25 (DLTG)-- (SGU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.59701 1.73777 2.02957 2.02957 2.70873 1 1 F 1S 0.00000 -0.08548 0.00000 0.00000 -0.03958 2 2S 0.00000 -1.48586 0.00000 0.00000 -0.72537 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 0.27994 0.00000 0.00000 0.53176 6 3S 0.00000 4.28084 0.00000 0.00000 0.85172 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 -1.82402 0.00000 0.00000 -0.47916 10 4XX 0.57196 -0.41512 0.00000 0.66277 -0.62842 11 4YY -0.57196 -0.41512 0.00000 -0.66277 -0.62842 12 4ZZ 0.00000 -0.56192 0.00000 0.00000 0.44865 13 4XY 0.00000 0.00000 0.76530 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 0.08548 0.00000 0.00000 -0.03958 17 2S 0.00000 1.48586 0.00000 0.00000 -0.72537 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 0.27994 0.00000 0.00000 -0.53176 21 3S 0.00000 -4.28084 0.00000 0.00000 0.85172 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 -1.82402 0.00000 0.00000 0.47916 25 4XX 0.57196 0.41512 0.00000 -0.66277 -0.62842 26 4YY -0.57196 0.41512 0.00000 0.66277 -0.62842 27 4ZZ 0.00000 0.56192 0.00000 0.00000 0.44865 28 4XY 0.00000 0.00000 -0.76530 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.72525 2.72525 3.17197 3.33176 4.19256 1 1 F 1S 0.00000 0.00000 0.06177 -0.35595 -0.49956 2 2S 0.00000 0.00000 -0.55604 -0.38293 -1.83702 3 2PX 0.00000 0.07049 0.00000 0.00000 0.00000 4 2PY 0.07049 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.42746 -0.01316 0.07092 6 3S 0.00000 0.00000 2.71346 2.96456 8.89083 7 3PX 0.00000 -0.64114 0.00000 0.00000 0.00000 8 3PY -0.64114 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.57446 -0.10461 -2.81866 10 4XX 0.00000 0.00000 -0.20662 -1.39496 -2.28498 11 4YY 0.00000 0.00000 -0.20662 -1.39496 -2.28498 12 4ZZ 0.00000 0.00000 1.91185 -1.18125 -0.96273 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.08651 0.00000 0.00000 0.00000 15 4YZ 1.08651 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.06177 -0.35595 0.49956 17 2S 0.00000 0.00000 0.55604 -0.38293 1.83702 18 2PX 0.00000 -0.07049 0.00000 0.00000 0.00000 19 2PY -0.07049 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.42746 0.01316 0.07092 21 3S 0.00000 0.00000 -2.71346 2.96456 -8.89083 22 3PX 0.00000 0.64114 0.00000 0.00000 0.00000 23 3PY 0.64114 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.57446 0.10461 -2.81866 25 4XX 0.00000 0.00000 0.20662 -1.39496 2.28498 26 4YY 0.00000 0.00000 0.20662 -1.39496 2.28498 27 4ZZ 0.00000 0.00000 -1.91185 -1.18125 0.96273 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.08651 0.00000 0.00000 0.00000 30 4YZ 1.08651 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08626 2 2S -0.21598 0.58025 3 2PX 0.00000 0.00000 0.97556 4 2PY 0.00000 0.00000 0.00000 0.97556 5 2PZ -0.04492 0.05614 0.00000 0.00000 0.49356 6 3S -0.22927 0.56478 0.00000 0.00000 0.28856 7 3PX 0.00000 0.00000 0.65175 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65175 0.00000 9 3PZ -0.02620 0.04020 0.00000 0.00000 0.24599 10 4XX -0.01844 0.00749 0.00000 0.00000 -0.00355 11 4YY -0.01844 0.00749 0.00000 0.00000 -0.00355 12 4ZZ -0.02338 0.02221 0.00000 0.00000 -0.05912 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02569 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02569 0.00000 16 2 F 1S -0.00367 0.01544 0.00000 0.00000 0.02402 17 2S 0.01544 -0.03921 0.00000 0.00000 -0.09750 18 2PX 0.00000 0.00000 -0.13152 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.13152 0.00000 20 2PZ -0.02402 0.09750 0.00000 0.00000 -0.45539 21 3S 0.04087 -0.12501 0.00000 0.00000 0.11741 22 3PX 0.00000 0.00000 -0.13610 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.13610 0.00000 24 3PZ 0.00086 0.01749 0.00000 0.00000 -0.23166 25 4XX 0.00330 -0.00530 0.00000 0.00000 -0.00682 26 4YY 0.00330 -0.00530 0.00000 0.00000 -0.00682 27 4ZZ -0.01012 0.02660 0.00000 0.00000 -0.05812 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03071 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03071 0.00000 6 7 8 9 10 6 3S 0.66500 7 3PX 0.00000 0.43784 8 3PY 0.00000 0.00000 0.43784 9 3PZ 0.15277 0.00000 0.00000 0.12466 10 4XX 0.00572 0.00000 0.00000 -0.00193 0.00032 11 4YY 0.00572 0.00000 0.00000 -0.00193 0.00032 12 4ZZ -0.00889 0.00000 0.00000 -0.02793 0.00080 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01545 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01545 0.00000 0.00000 16 2 F 1S 0.04087 0.00000 0.00000 -0.00086 0.00330 17 2S -0.12501 0.00000 0.00000 -0.01749 -0.00530 18 2PX 0.00000 -0.13610 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.13610 0.00000 0.00000 20 2PZ -0.11741 0.00000 0.00000 -0.23166 0.00682 21 3S -0.10320 0.00000 0.00000 0.08850 -0.00863 22 3PX 0.00000 -0.12282 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.12282 0.00000 0.00000 24 3PZ -0.08850 0.00000 0.00000 -0.11928 0.00315 25 4XX -0.00863 0.00000 0.00000 -0.00315 -0.00009 26 4YY -0.00863 0.00000 0.00000 -0.00315 -0.00009 27 4ZZ -0.00410 0.00000 0.00000 -0.02755 0.00077 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01901 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01901 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00032 12 4ZZ 0.00080 0.00918 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00190 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00190 16 2 F 1S 0.00330 -0.01012 0.00000 0.00000 0.00000 17 2S -0.00530 0.02660 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03071 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03071 20 2PZ 0.00682 0.05812 0.00000 0.00000 0.00000 21 3S -0.00863 -0.00410 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01901 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01901 24 3PZ 0.00315 0.02755 0.00000 0.00000 0.00000 25 4XX -0.00009 0.00077 0.00000 0.00000 0.00000 26 4YY -0.00009 0.00077 0.00000 0.00000 0.00000 27 4ZZ 0.00077 0.00904 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 -0.00187 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00187 16 17 18 19 20 16 2 F 1S 2.08626 17 2S -0.21598 0.58025 18 2PX 0.00000 0.00000 0.97556 19 2PY 0.00000 0.00000 0.00000 0.97556 20 2PZ 0.04492 -0.05614 0.00000 0.00000 0.49356 21 3S -0.22927 0.56478 0.00000 0.00000 -0.28856 22 3PX 0.00000 0.00000 0.65175 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.65175 0.00000 24 3PZ 0.02620 -0.04020 0.00000 0.00000 0.24599 25 4XX -0.01844 0.00749 0.00000 0.00000 0.00355 26 4YY -0.01844 0.00749 0.00000 0.00000 0.00355 27 4ZZ -0.02338 0.02221 0.00000 0.00000 0.05912 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02569 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02569 0.00000 21 22 23 24 25 21 3S 0.66500 22 3PX 0.00000 0.43784 23 3PY 0.00000 0.00000 0.43784 24 3PZ -0.15277 0.00000 0.00000 0.12466 25 4XX 0.00572 0.00000 0.00000 0.00193 0.00032 26 4YY 0.00572 0.00000 0.00000 0.00193 0.00032 27 4ZZ -0.00889 0.00000 0.00000 0.02793 0.00080 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01545 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01545 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00032 27 4ZZ 0.00080 0.00918 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00190 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00190 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08626 2 2S -0.05277 0.58025 3 2PX 0.00000 0.00000 0.97556 4 2PY 0.00000 0.00000 0.00000 0.97556 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49356 6 3S -0.03935 0.43121 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32556 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32556 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12288 10 4XX -0.00043 0.00335 0.00000 0.00000 0.00000 11 4YY -0.00043 0.00335 0.00000 0.00000 0.00000 12 4ZZ -0.00054 0.00994 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 0.00002 0.00000 0.00000 -0.00010 17 2S 0.00002 -0.00191 0.00000 0.00000 0.00817 18 2PX 0.00000 0.00000 -0.00298 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00298 0.00000 20 2PZ -0.00010 0.00817 0.00000 0.00000 0.05982 21 3S 0.00133 -0.02502 0.00000 0.00000 -0.01920 22 3PX 0.00000 0.00000 -0.01696 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01696 0.00000 24 3PZ 0.00007 0.00716 0.00000 0.00000 0.05111 25 4XX 0.00000 -0.00022 0.00000 0.00000 0.00036 26 4YY 0.00000 -0.00022 0.00000 0.00000 0.00036 27 4ZZ -0.00065 0.00936 0.00000 0.00000 0.01974 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00507 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00507 0.00000 6 7 8 9 10 6 3S 0.66500 7 3PX 0.00000 0.43784 8 3PY 0.00000 0.00000 0.43784 9 3PZ 0.00000 0.00000 0.00000 0.12466 10 4XX 0.00405 0.00000 0.00000 0.00000 0.00032 11 4YY 0.00405 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00631 0.00000 0.00000 0.00000 0.00027 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 0.00133 0.00000 0.00000 0.00007 0.00000 17 2S -0.02502 0.00000 0.00000 0.00716 -0.00022 18 2PX 0.00000 -0.01696 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.01696 0.00000 0.00000 20 2PZ -0.01920 0.00000 0.00000 0.05111 0.00036 21 3S -0.04365 0.00000 0.00000 -0.04910 -0.00186 22 3PX 0.00000 -0.05195 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.05195 0.00000 0.00000 24 3PZ -0.04910 0.00000 0.00000 0.03637 0.00123 25 4XX -0.00186 0.00000 0.00000 0.00123 -0.00001 26 4YY -0.00186 0.00000 0.00000 0.00123 0.00000 27 4ZZ -0.00183 0.00000 0.00000 0.01260 0.00018 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00577 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00577 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00032 12 4ZZ 0.00027 0.00918 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00190 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00190 16 2 F 1S 0.00000 -0.00065 0.00000 0.00000 0.00000 17 2S -0.00022 0.00936 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00507 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00507 20 2PZ 0.00036 0.01974 0.00000 0.00000 0.00000 21 3S -0.00186 -0.00183 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00577 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00577 24 3PZ 0.00123 0.01260 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00018 0.00000 0.00000 0.00000 26 4YY -0.00001 0.00018 0.00000 0.00000 0.00000 27 4ZZ 0.00018 0.00445 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 0.00078 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 16 17 18 19 20 16 2 F 1S 2.08626 17 2S -0.05277 0.58025 18 2PX 0.00000 0.00000 0.97556 19 2PY 0.00000 0.00000 0.00000 0.97556 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.49356 21 3S -0.03935 0.43121 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.32556 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.32556 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12288 25 4XX -0.00043 0.00335 0.00000 0.00000 0.00000 26 4YY -0.00043 0.00335 0.00000 0.00000 0.00000 27 4ZZ -0.00054 0.00994 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 0.66500 22 3PX 0.00000 0.43784 23 3PY 0.00000 0.00000 0.43784 24 3PZ 0.00000 0.00000 0.00000 0.12466 25 4XX 0.00405 0.00000 0.00000 0.00000 0.00032 26 4YY 0.00405 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.00631 0.00000 0.00000 0.00000 0.00027 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 0.00032 27 4ZZ 0.00027 0.00918 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00190 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00190 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.97267 3 2PX 1.28624 4 2PY 1.28624 5 2PZ 0.73669 6 3S 0.91746 7 3PX 0.70025 8 3PY 0.70025 9 3PZ 0.30822 10 4XX 0.00734 11 4YY 0.00734 12 4ZZ 0.05684 13 4XY 0.00000 14 4XZ 0.01351 15 4YZ 0.01351 16 2 F 1S 1.99343 17 2S 0.97267 18 2PX 1.28624 19 2PY 1.28624 20 2PZ 0.73669 21 3S 0.91746 22 3PX 0.70025 23 3PY 0.70025 24 3PZ 0.30822 25 4XX 0.00734 26 4YY 0.00734 27 4ZZ 0.05684 28 4XY 0.00000 29 4XZ 0.01351 30 4YZ 0.01351 Condensed to atoms (all electrons): 1 2 1 F 9.051697 -0.051697 2 F -0.051697 9.051697 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): = 41.7100 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= -9.0319 YY= -9.0319 ZZ= -8.9532 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0262 YY= -0.0262 ZZ= 0.0525 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= -4.5991 YYYY= -4.5991 ZZZZ= -20.7546 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5330 XXZZ= -4.6916 YYZZ= -4.6916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.695116715154D+01 E-N=-5.504921059086D+02 KE= 1.990532286570D+02 Symmetry AG KE= 8.848657370236D+01 Symmetry B1G KE= 2.839354320976D-34 Symmetry B2G KE= 7.740371194318D+00 Symmetry B3G KE= 7.740371194318D+00 Symmetry AU KE= 5.836379428135D-34 Symmetry B1U KE= 8.300403644897D+01 Symmetry B2U KE= 6.040938058534D+00 Symmetry B3U KE= 6.040938058534D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.777796 37.083818 2 (SGU)--O -24.777666 37.083282 3 (SGG)--O -1.518528 3.638600 4 (SGU)--O -1.013289 4.418737 5 (SGG)--O -0.636067 3.520869 6 (PIU)--O -0.596172 3.020469 7 (PIU)--O -0.596172 3.020469 8 (PIG)--O -0.336292 3.870186 9 (PIG)--O -0.336292 3.870186 10 (SGU)--V 0.121178 5.141856 11 (SGG)--V 0.830113 2.152776 12 (SGU)--V 0.883091 3.114223 13 (PIU)--V 1.089340 4.588879 14 (PIU)--V 1.089340 4.588879 15 (SGG)--V 1.170030 3.491149 16 (PIG)--V 1.248957 4.309269 17 (PIG)--V 1.248957 4.309269 18 (PIU)--V 1.594243 2.869892 19 (PIU)--V 1.594243 2.869892 20 (DLTG)--V 1.597014 2.603749 21 (DLTG)--V 1.597014 2.603749 22 (SGU)--V 1.737771 3.486656 23 (DLTU)--V 2.029573 3.063515 24 (DLTU)--V 2.029574 3.063515 25 (SGG)--V 2.708730 5.502763 26 (PIG)--V 2.725248 3.864881 27 (PIG)--V 2.725248 3.864881 28 (SGU)--V 3.171973 6.008189 29 (SGG)--V 3.331756 10.407081 30 (SGU)--V 4.192563 11.173216 Total kinetic energy from orbitals= 1.990532286570D+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 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99997 -24.62445 2 F 1 S Val( 2S) 1.86622 -1.24535 3 F 1 S Ryd( 3S) 0.00884 1.05115 4 F 1 S Ryd( 4S) 0.00001 3.34065 5 F 1 px Val( 2p) 1.99652 -0.46274 6 F 1 px Ryd( 3p) 0.00120 1.20422 7 F 1 py Val( 2p) 1.99652 -0.46274 8 F 1 py Ryd( 3p) 0.00120 1.20422 9 F 1 pz Val( 2p) 1.11654 -0.39582 10 F 1 pz Ryd( 3p) 0.00313 1.97322 11 F 1 dxy Ryd( 3d) 0.00000 1.81329 12 F 1 dxz Ryd( 3d) 0.00228 2.12119 13 F 1 dyz Ryd( 3d) 0.00228 2.12119 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81329 15 F 1 dz2 Ryd( 3d) 0.00530 2.61253 16 F 2 S Cor( 1S) 1.99997 -24.62445 17 F 2 S Val( 2S) 1.86622 -1.24535 18 F 2 S Ryd( 3S) 0.00884 1.05115 19 F 2 S Ryd( 4S) 0.00001 3.34065 20 F 2 px Val( 2p) 1.99652 -0.46274 21 F 2 px Ryd( 3p) 0.00120 1.20422 22 F 2 py Val( 2p) 1.99652 -0.46274 23 F 2 py Ryd( 3p) 0.00120 1.20422 24 F 2 pz Val( 2p) 1.11654 -0.39582 25 F 2 pz Ryd( 3p) 0.00313 1.97322 26 F 2 dxy Ryd( 3d) 0.00000 1.81329 27 F 2 dxz Ryd( 3d) 0.00228 2.12119 28 F 2 dyz Ryd( 3d) 0.00228 2.12119 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81329 30 F 2 dz2 Ryd( 3d) 0.00530 2.61253 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99997 6.97580 0.02423 9.00000 F 2 0.00000 1.99997 6.97580 0.02423 9.00000 ======================================================================= * Total * 0.00000 3.99995 13.95160 0.04845 18.00000 Natural Population -------------------------------------------------------- Core 3.99995 ( 99.9987% of 4) Valence 13.95160 ( 99.6543% of 14) Natural Minimal Basis 17.95155 ( 99.7308% of 18) Natural Rydberg Basis 0.04845 ( 0.2692% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.87)2p( 5.11)3S( 0.01)3p( 0.01)3d( 0.01) F 2 [core]2S( 1.87)2p( 5.11)3S( 0.01)3p( 0.01)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 17.99147 0.00853 2 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99995 ( 99.999% of 4) Valence Lewis 13.99153 ( 99.939% of 14) ================== ============================ Total Lewis 17.99147 ( 99.953% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00853 ( 0.047% of 18) ================== ============================ Total non-Lewis 0.00853 ( 0.047% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 13.93%)p 6.14( 85.56%)d 0.04( 0.51%) 0.0000 -0.3625 0.0891 0.0004 0.0000 0.0000 0.0000 0.0000 0.9233 -0.0553 0.0000 0.0000 0.0000 0.0000 -0.0715 ( 50.00%) 0.7071* F 2 s( 13.93%)p 6.14( 85.56%)d 0.04( 0.51%) 0.0000 -0.3625 0.0891 0.0004 0.0000 0.0000 0.0000 0.0000 -0.9233 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0715 2. (1.99997) 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. (1.99997) 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. (1.99961) LP ( 1) F 1 s( 86.79%)p 0.15( 13.20%)d 0.00( 0.01%) 0.0000 0.9314 0.0173 0.0001 0.0000 0.0000 0.0000 0.0000 0.3634 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0086 5. (1.99808) LP ( 2) F 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0000 0.0000 0.0000 6. (1.99808) LP ( 3) F 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0126 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0000 0.0000 7. (1.99961) LP ( 1) F 2 s( 86.79%)p 0.15( 13.20%)d 0.00( 0.01%) 0.0000 0.9314 0.0173 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3634 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0086 8. (1.99808) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.0000 0.0000 0.0000 9. (1.99808) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0126 0.0000 0.0000 0.0000 0.0000 0.0249 0.0000 0.0000 10. (0.00192) RY*( 1) F 1 s( 0.00%)p 1.00( 45.92%)d 1.18( 54.08%) 0.0000 0.0000 0.0000 0.0000 0.0098 0.6776 0.0000 0.0000 0.0000 0.0000 0.0000 0.7354 0.0000 0.0000 0.0000 11. (0.00192) RY*( 2) F 1 s( 0.00%)p 1.00( 45.92%)d 1.18( 54.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.6776 0.0000 0.0000 0.0000 0.0000 0.7354 0.0000 0.0000 12. (0.00040) RY*( 3) F 1 s( 78.16%)p 0.22( 17.18%)d 0.06( 4.66%) 0.0000 0.0190 0.8756 -0.1212 0.0000 0.0000 0.0000 0.0000 -0.0845 -0.4058 0.0000 0.0000 0.0000 0.0000 0.2158 13. (0.00002) RY*( 4) F 1 s( 1.12%)p22.32( 25.09%)d65.64( 73.78%) 14. (0.00000) RY*( 5) F 1 s( 21.03%)p 2.80( 58.83%)d 0.96( 20.14%) 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( 98.96%)p 0.00( 0.13%)d 0.01( 0.90%) 17. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 54.14%)d 0.85( 45.86%) 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( 54.14%)d 0.85( 45.86%) 20. (0.00192) RY*( 1) F 2 s( 0.00%)p 1.00( 45.92%)d 1.18( 54.08%) 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.6776 0.0000 0.0000 0.0000 0.0000 0.0000 0.7354 0.0000 0.0000 0.0000 21. (0.00192) RY*( 2) F 2 s( 0.00%)p 1.00( 45.92%)d 1.18( 54.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.6776 0.0000 0.0000 0.0000 0.0000 0.7354 0.0000 0.0000 22. (0.00040) RY*( 3) F 2 s( 78.16%)p 0.22( 17.18%)d 0.06( 4.66%) 0.0000 0.0190 0.8756 -0.1212 0.0000 0.0000 0.0000 0.0000 0.0845 0.4058 0.0000 0.0000 0.0000 0.0000 0.2158 23. (0.00002) RY*( 4) F 2 s( 1.12%)p22.32( 25.09%)d65.64( 73.78%) 24. (0.00000) RY*( 5) F 2 s( 21.03%)p 2.80( 58.83%)d 0.96( 20.14%) 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( 98.96%)p 0.00( 0.13%)d 0.01( 0.90%) 27. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 54.14%)d 0.85( 45.86%) 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( 54.14%)d 0.85( 45.86%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 13.93%)p 6.14( 85.56%)d 0.04( 0.51%) ( 50.00%) -0.7071* F 2 s( 13.93%)p 6.14( 85.56%)d 0.04( 0.51%) 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 4. LP ( 1) F 1 / 22. RY*( 3) F 2 0.80 2.89 0.043 5. LP ( 2) F 1 / 20. RY*( 1) F 2 2.41 1.99 0.062 6. LP ( 3) F 1 / 21. RY*( 2) F 2 2.41 1.99 0.062 7. LP ( 1) F 2 / 12. RY*( 3) F 1 0.80 2.89 0.043 8. LP ( 2) F 2 / 10. RY*( 1) F 1 2.41 1.99 0.062 9. LP ( 3) F 2 / 11. RY*( 2) F 1 2.41 1.99 0.062 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 -1.16535 2. CR ( 1) F 1 1.99997 -24.62448 3. CR ( 1) F 2 1.99997 -24.62448 4. LP ( 1) F 1 1.99961 -1.15354 22(v) 5. LP ( 2) F 1 1.99808 -0.46432 20(v) 6. LP ( 3) F 1 1.99808 -0.46432 21(v) 7. LP ( 1) F 2 1.99961 -1.15354 12(v) 8. LP ( 2) F 2 1.99808 -0.46432 10(v) 9. LP ( 3) F 2 1.99808 -0.46432 11(v) 10. RY*( 1) F 1 0.00192 1.52582 11. RY*( 2) F 1 0.00192 1.52582 12. RY*( 3) F 1 0.00040 1.73569 13. RY*( 4) F 1 0.00002 1.79064 14. RY*( 5) F 1 0.00000 2.05152 15. RY*( 6) F 1 0.00000 1.81329 16. RY*( 7) F 1 0.00000 3.38267 17. RY*( 8) F 1 0.00000 1.80116 18. RY*( 9) F 1 0.00000 1.81329 19. RY*( 10) F 1 0.00000 1.80116 20. RY*( 1) F 2 0.00192 1.52582 21. RY*( 2) F 2 0.00192 1.52582 22. RY*( 3) F 2 0.00040 1.73569 23. RY*( 4) F 2 0.00002 1.79064 24. RY*( 5) F 2 0.00000 2.05152 25. RY*( 6) F 2 0.00000 1.81329 26. RY*( 7) F 2 0.00000 3.38267 27. RY*( 8) F 2 0.00000 1.80116 28. RY*( 9) F 2 0.00000 1.81329 29. RY*( 10) F 2 0.00000 1.80116 30. BD*( 1) F 1 - F 2 0.00000 0.22420 ------------------------------- Total Lewis 17.99147 ( 99.9526%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00853 ( 0.0474%) ------------------------------- 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 0.402760827 0.000000000 0.000000000 2 9 -0.402760827 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.402760827 RMS 0.232534072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.402760827 RMS 0.402760827 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 1.27794 ITU= 0 Eigenvalues --- 1.27794 RFO step: Lambda=-1.16344057D-01 EMin= 1.27793674D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.08886637 Iteration 2 RMS(Cart)= 0.06283801 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.84D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19208 0.40276 0.00000 0.28887 0.28887 2.48095 Item Value Threshold Converged? Maximum Force 0.402761 0.000450 NO RMS Force 0.402761 0.000300 NO Maximum Displacement 0.144433 0.001800 NO RMS Displacement 0.204259 0.001200 NO Predicted change in Energy=-6.302612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -2.746763 -1.787072 0.000000 2 9 0 -4.059625 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.656431 2 9 0 0.000000 0.000000 -0.656431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 30.8668468 30.8668468 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 32.6488010861 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= 7.91D-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: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=995001. 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) = -199.491162853 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0053 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 0.091033861 0.000000000 0.000000000 2 9 -0.091033861 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.091033861 RMS 0.052558424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091033861 RMS 0.091033861 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= -6.50D-02 DEPred=-6.30D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6660D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.07914 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.07914 RFO step: Lambda= 0.00000000D+00 EMin= 1.07913901D+00 Quartic linear search produced a step of 0.74435. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01501639 Iteration 2 RMS(Cart)= 0.01061819 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.58D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48095 0.09103 0.21502 0.00000 0.21502 2.69597 Item Value Threshold Converged? Maximum Force 0.091034 0.000450 NO RMS Force 0.091034 0.000300 NO Maximum Displacement 0.107508 0.001800 NO RMS Displacement 0.152040 0.001200 NO Predicted change in Energy=-5.371631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -2.689872 -1.787072 0.000000 2 9 0 -4.116516 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.713322 2 9 0 0.000000 0.000000 -0.713322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.1396222 26.1396222 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 30.0448996772 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= 1.04D-02 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: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=995001. 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) = -199.497863371 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0068 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 -0.016986568 0.000000000 0.000000000 2 9 0.016986568 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016986568 RMS 0.009807200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016986568 RMS 0.016986568 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.70D-03 DEPred=-5.37D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 8.4853D-01 6.4505D-01 Trust test= 1.25D+00 RLast= 2.15D-01 DXMaxT set to 6.45D-01 The second derivative matrix: R1 R1 0.50238 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.50238 RFO step: Lambda= 0.00000000D+00 EMin= 5.02382310D-01 Quartic linear search produced a step of -0.20944. Iteration 1 RMS(Cart)= 0.03184311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69597 -0.01699 -0.04503 0.00000 -0.04503 2.65093 Item Value Threshold Converged? Maximum Force 0.016987 0.000450 NO RMS Force 0.016987 0.000300 NO Maximum Displacement 0.022516 0.001800 NO RMS Displacement 0.031843 0.001200 NO Predicted change in Energy=-2.555480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -2.701788 -1.787072 0.000000 2 9 0 -4.104600 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.701406 2 9 0 0.000000 0.000000 -0.701406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0352640 27.0352640 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 30.5552901785 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= 9.83D-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: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=995001. 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) = -199.498252180 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.0065 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 0.000127559 0.000000000 0.000000000 2 9 -0.000127559 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127559 RMS 0.000073646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127559 RMS 0.000127559 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.89D-04 DEPred=-2.56D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.0848D+00 1.3510D-01 Trust test= 1.52D+00 RLast= 4.50D-02 DXMaxT set to 6.45D-01 The second derivative matrix: R1 R1 0.38004 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.38004 RFO step: Lambda= 0.00000000D+00 EMin= 3.80035642D-01 Quartic linear search produced a step of -0.00695. Iteration 1 RMS(Cart)= 0.00022140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.59D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 0.00013 0.00031 0.00000 0.00031 2.65125 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.131104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -2.701788 -1.787072 0.000000 2 9 0 -4.104600 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.701406 2 9 0 0.000000 0.000000 -0.701406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0352640 27.0352640 ********************************************************************** 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 -- -24.79730 -24.79723 -1.33659 -1.09047 -0.58753 Alpha occ. eigenvalues -- -0.52332 -0.52332 -0.39190 -0.39190 Alpha virt. eigenvalues -- -0.12679 0.83923 0.96479 1.06244 1.06244 Alpha virt. eigenvalues -- 1.23807 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60449 1.69298 1.69298 1.93386 1.93386 Alpha virt. eigenvalues -- 2.04313 2.44437 2.44437 3.30177 3.45586 Alpha virt. eigenvalues -- 3.93765 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79730 -24.79723 -1.33659 -1.09047 -0.58753 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04637 2 2S 0.01427 0.01436 0.36459 0.39975 0.08167 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 -0.09303 0.04989 0.45987 6 3S 0.00891 0.00879 0.29277 0.41111 0.20534 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 -0.03924 0.01499 0.26953 10 4XX -0.00527 -0.00511 0.00545 0.00598 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00598 -0.00433 12 4ZZ -0.00506 -0.00629 0.03399 0.00823 -0.03727 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 -0.15827 0.17460 -0.04637 17 2S 0.01427 -0.01436 0.36459 -0.39975 0.08167 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 0.09303 0.04989 -0.45987 21 3S 0.00891 -0.00879 0.29277 -0.41111 0.20534 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 0.03924 0.01499 -0.26953 25 4XX -0.00527 0.00511 0.00545 -0.00598 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00598 -0.00433 27 4ZZ -0.00506 0.00629 0.03399 -0.00823 -0.03727 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 -- -0.52332 -0.52332 -0.39190 -0.39190 -0.12679 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04432 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14655 3 2PX 0.46435 0.00000 0.00000 0.51435 0.00000 4 2PY 0.00000 0.46435 0.51435 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16239 7 3PX 0.30495 0.00000 0.00000 0.34189 0.00000 8 3PY 0.00000 0.30495 0.34189 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44894 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01823 0.00000 0.00000 0.00228 0.00000 15 4YZ 0.00000 -0.01823 0.00228 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04432 17 2S 0.00000 0.00000 0.00000 0.00000 0.14655 18 2PX 0.46435 0.00000 0.00000 -0.51435 0.00000 19 2PY 0.00000 0.46435 -0.51435 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16239 22 3PX 0.30495 0.00000 0.00000 -0.34189 0.00000 23 3PY 0.00000 0.30495 -0.34189 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44894 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01823 0.00000 0.00000 0.00228 0.00000 30 4YZ 0.00000 0.01823 0.00228 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96479 1.06244 1.06244 1.23807 1 1 F 1S -0.06026 -0.03384 0.00000 0.00000 0.00859 2 2S -1.27691 -0.83887 0.00000 0.00000 0.04859 3 2PX 0.00000 0.00000 0.66522 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66522 0.00000 5 2PZ -0.07763 -0.47220 0.00000 0.00000 -0.58043 6 3S 2.33539 1.44562 0.00000 0.00000 0.00432 7 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 9 3PZ 0.11315 0.76051 0.00000 0.00000 0.64862 10 4XX -0.54967 -0.35007 0.00000 0.00000 -0.10422 11 4YY -0.54967 -0.35007 0.00000 0.00000 -0.10422 12 4ZZ -0.66403 -0.53052 0.00000 0.00000 0.31890 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04764 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04764 0.00000 16 2 F 1S -0.06026 0.03384 0.00000 0.00000 0.00859 17 2S -1.27691 0.83887 0.00000 0.00000 0.04859 18 2PX 0.00000 0.00000 0.66522 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66522 0.00000 20 2PZ 0.07763 -0.47220 0.00000 0.00000 0.58043 21 3S 2.33539 -1.44562 0.00000 0.00000 0.00432 22 3PX 0.00000 0.00000 -0.63874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63874 0.00000 24 3PZ -0.11315 0.76051 0.00000 0.00000 -0.64862 25 4XX -0.54967 0.35007 0.00000 0.00000 -0.10422 26 4YY -0.54967 0.35007 0.00000 0.00000 -0.10422 27 4ZZ -0.66403 0.53052 0.00000 0.00000 0.31890 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04764 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04764 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24086 1.24086 1.54021 1.54021 1.60449 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13982 3 2PX -0.63333 0.00000 -0.06215 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06215 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36900 6 3S 0.00000 0.00000 0.00000 0.00000 2.72535 7 3PX 0.86950 0.00000 0.17307 0.00000 0.00000 8 3PY 0.00000 0.86950 0.00000 0.17307 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17837 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29450 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29450 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67262 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10295 0.00000 0.63247 0.00000 0.00000 15 4YZ 0.00000 0.10295 0.00000 0.63247 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13982 18 2PX 0.63333 0.00000 -0.06215 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06215 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36900 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72535 22 3PX -0.86950 0.00000 0.17307 0.00000 0.00000 23 3PY 0.00000 -0.86950 0.00000 0.17307 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17837 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29450 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29450 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10295 0.00000 -0.63247 0.00000 0.00000 30 4YZ 0.00000 0.10295 0.00000 -0.63247 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69298 1.69298 1.93386 1.93386 2.04313 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03398 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36246 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 0.42098 6 3S 0.00000 0.00000 0.00000 0.00000 0.19923 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 -0.28013 10 4XX 0.59475 0.00000 0.63166 0.00000 -0.31273 11 4YY -0.59475 0.00000 -0.63166 0.00000 -0.31273 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53767 13 4XY 0.00000 0.68676 0.00000 0.72938 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 0.03398 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36246 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 -0.42098 21 3S 0.00000 0.00000 0.00000 0.00000 0.19923 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 0.28013 25 4XX 0.59475 0.00000 -0.63166 0.00000 -0.31273 26 4YY -0.59475 0.00000 0.63166 0.00000 -0.31273 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53767 28 4XY 0.00000 0.68676 0.00000 -0.72938 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 -- 2.44437 2.44437 3.30177 3.45586 3.93765 1 1 F 1S 0.00000 0.00000 -0.35032 0.11387 -0.44539 2 2S 0.00000 0.00000 -0.42838 -0.60706 -1.62778 3 2PX 0.15225 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15225 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06221 0.04071 0.20932 6 3S 0.00000 0.00000 2.99171 0.63443 6.56668 7 3PX -0.41207 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41207 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07649 -1.54307 -1.91277 10 4XX 0.00000 0.00000 -1.42360 0.03613 -2.08678 11 4YY 0.00000 0.00000 -1.42360 0.03613 -2.08678 12 4ZZ 0.00000 0.00000 -1.12664 1.64631 -0.82537 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86859 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86859 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35032 -0.11387 0.44539 17 2S 0.00000 0.00000 -0.42838 0.60706 1.62778 18 2PX -0.15225 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15225 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06221 0.04071 0.20932 21 3S 0.00000 0.00000 2.99171 -0.63443 -6.56668 22 3PX 0.41207 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41207 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07649 -1.54307 -1.91277 25 4XX 0.00000 0.00000 -1.42360 -0.03613 2.08678 26 4YY 0.00000 0.00000 -1.42360 -0.03613 2.08678 27 4ZZ 0.00000 0.00000 -1.12664 -1.64631 0.82537 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86859 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86859 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.22236 0.59962 3 2PX 0.00000 0.00000 0.96035 4 2PY 0.00000 0.00000 0.00000 0.96035 5 2PZ -0.03205 0.04714 0.00000 0.00000 0.44525 6 3S -0.23041 0.57621 0.00000 0.00000 0.17539 7 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 9 3PZ -0.01584 0.02743 0.00000 0.00000 0.25670 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 -0.03977 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01459 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01459 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00384 17 2S 0.01649 -0.04042 0.00000 0.00000 -0.03262 18 2PX 0.00000 0.00000 -0.09788 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09788 0.00000 20 2PZ -0.00384 0.03262 0.00000 0.00000 -0.43529 21 3S 0.03201 -0.08165 0.00000 0.00000 0.09336 22 3PX 0.00000 0.00000 -0.06850 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06850 0.00000 24 3PZ 0.00891 -0.00339 0.00000 0.00000 -0.25371 25 4XX 0.00054 -0.00152 0.00000 0.00000 -0.00559 26 4YY 0.00054 -0.00152 0.00000 0.00000 -0.00559 27 4ZZ -0.00271 0.01215 0.00000 0.00000 -0.04142 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01928 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01928 0.00000 6 7 8 9 10 6 3S 0.59409 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.10007 0.00000 0.00000 0.14883 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 0.01116 0.00000 0.00000 -0.02253 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00000 16 2 F 1S 0.03201 0.00000 0.00000 -0.00891 0.00054 17 2S -0.08165 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06850 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06850 0.00000 0.00000 20 2PZ -0.09336 0.00000 0.00000 -0.25371 0.00559 21 3S -0.08225 0.00000 0.00000 0.07536 -0.00351 22 3PX 0.00000 -0.04779 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04779 0.00000 0.00000 24 3PZ -0.07536 0.00000 0.00000 -0.14792 0.00293 25 4XX -0.00351 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00351 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02299 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01268 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 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 F 1S 0.00054 -0.00271 0.00000 0.00000 0.00000 17 2S -0.00152 0.01215 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01928 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01928 20 2PZ 0.00559 0.04142 0.00000 0.00000 0.00000 21 3S -0.00351 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01268 24 3PZ 0.00293 0.02299 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 0.00493 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 2.08818 17 2S -0.22236 0.59962 18 2PX 0.00000 0.00000 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.03205 -0.04714 0.00000 0.00000 0.44525 21 3S -0.23041 0.57621 0.00000 0.00000 -0.17539 22 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 24 3PZ 0.01584 -0.02743 0.00000 0.00000 0.25670 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 0.03977 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01459 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01459 0.00000 21 22 23 24 25 21 3S 0.59409 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ -0.10007 0.00000 0.00000 0.14883 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 0.01116 0.00000 0.00000 0.02253 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 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 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59962 3 2PX 0.00000 0.00000 0.96035 4 2PY 0.00000 0.00000 0.00000 0.96035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44525 6 3S -0.03955 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 0.12822 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 0.01823 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00974 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05076 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 0.00203 0.00000 0.00000 0.00876 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 0.59409 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.00791 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 -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00974 0.00000 0.00000 0.05076 0.00011 21 3S -0.02337 0.00000 0.00000 -0.03397 -0.00044 22 3PX 0.00000 -0.01358 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01358 0.00000 0.00000 24 3PZ -0.03397 0.00000 0.00000 0.06375 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 -0.00069 0.00000 0.00000 0.01043 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 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 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 0.00876 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00069 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 0.01043 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 0.00231 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 2.08818 17 2S -0.05432 0.59962 18 2PX 0.00000 0.00000 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44525 21 3S -0.03955 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 0.12822 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 0.59409 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.00791 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 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99592 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64245 6 3S 0.93418 7 3PX 0.72151 8 3PY 0.72151 9 3PZ 0.36913 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04738 13 4XY 0.00000 14 4XZ 0.00476 15 4YZ 0.00476 16 2 F 1S 1.99372 17 2S 0.99592 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64245 21 3S 0.93418 22 3PX 0.72151 23 3PY 0.72151 24 3PZ 0.36913 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04738 28 4XY 0.00000 29 4XZ 0.00476 30 4YZ 0.00476 Condensed to atoms (all electrons): 1 2 1 F 8.928576 0.071424 2 F 0.071424 8.928576 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): = 51.5876 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= -9.2341 YY= -9.2341 ZZ= -8.3842 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2833 YY= -0.2833 ZZ= 0.5666 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4774 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0764 YYZZ= -6.0764 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055529017854D+01 E-N=-5.373805676410D+02 KE= 1.982003806245D+02 Symmetry AG KE= 8.804427813992D+01 Symmetry B1G KE= 9.535883969756D-35 Symmetry B2G KE= 7.415571360247D+00 Symmetry B3G KE= 7.415571360247D+00 Symmetry AU KE= 1.571397701320D-34 Symmetry B1U KE= 8.303468845819D+01 Symmetry B2U KE= 6.145135652961D+00 Symmetry B3U KE= 6.145135652961D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797302 37.090216 2 (SGU)--O -24.797231 37.091578 3 (SGG)--O -1.336594 3.616812 4 (SGU)--O -1.090473 4.425766 5 (SGG)--O -0.587533 3.315111 6 (PIU)--O -0.523322 3.072568 7 (PIU)--O -0.523322 3.072568 8 (PIG)--O -0.391900 3.707786 9 (PIG)--O -0.391900 3.707786 10 (SGU)--V -0.126792 4.524518 11 (SGG)--V 0.839225 2.179872 12 (SGU)--V 0.964788 3.323632 13 (PIU)--V 1.062442 4.654840 14 (PIU)--V 1.062442 4.654840 15 (SGG)--V 1.238066 3.967525 16 (PIG)--V 1.240860 4.324226 17 (PIG)--V 1.240860 4.324226 18 (PIU)--V 1.540207 2.570034 19 (PIU)--V 1.540207 2.570034 20 (SGU)--V 1.604491 3.387882 21 (DLTG)--V 1.692976 2.672418 22 (DLTG)--V 1.692976 2.672418 23 (DLTU)--V 1.933863 2.943911 24 (DLTU)--V 1.933864 2.943911 25 (SGG)--V 2.043134 4.718710 26 (PIG)--V 2.444367 3.665662 27 (PIG)--V 2.444367 3.665662 28 (SGG)--V 3.301767 9.970181 29 (SGU)--V 3.455856 6.515331 30 (SGU)--V 3.937647 9.868757 Total kinetic energy from orbitals= 1.982003806245D+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 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69721 2 F 1 S Val( 2S) 1.95210 -1.25741 3 F 1 S Ryd( 3S) 0.00212 1.41053 4 F 1 S Ryd( 4S) 0.00000 3.39965 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18886 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18886 9 F 1 pz Val( 2p) 1.04269 -0.40408 10 F 1 pz Ryd( 3p) 0.00069 1.55321 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95431 13 F 1 dyz Ryd( 3d) 0.00065 1.95431 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31984 16 F 2 S Cor( 1S) 1.99999 -24.69721 17 F 2 S Val( 2S) 1.95210 -1.25741 18 F 2 S Ryd( 3S) 0.00212 1.41053 19 F 2 S Ryd( 4S) 0.00000 3.39965 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18886 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18886 24 F 2 pz Val( 2p) 1.04269 -0.40408 25 F 2 pz Ryd( 3p) 0.00069 1.55321 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95431 28 F 2 dyz Ryd( 3d) 0.00065 1.95431 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31984 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00672 9.00000 F 2 0.00000 1.99999 6.99329 0.00672 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98657 0.01344 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98657 ( 99.9041% of 14) Natural Minimal Basis 17.98656 ( 99.9253% of 18) Natural Rydberg Basis 0.01344 ( 0.0747% 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99887 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 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( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) 0.0000 -0.2176 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) 0.0000 -0.2176 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9734 0.0261 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( 95.24%)p 0.05( 4.76%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 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( 95.24%)p 0.05( 4.76%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2181 -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( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3144 0.0000 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3144 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.87( 3.70%)d73.53( 95.00%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.63( 3.48%) 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( 98.98%)p 0.00( 0.24%)d 0.01( 0.77%) 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( 90.12%)d 0.11( 9.88%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3144 0.0000 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3144 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.87( 3.70%)d73.53( 95.00%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.63( 3.48%) 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( 98.98%)p 0.00( 0.24%)d 0.01( 0.77%) 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( 90.12%)d 0.11( 9.88%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.20( 94.83%)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 -0.77593 2. CR ( 1) F 1 1.99999 -24.69721 3. CR ( 1) F 2 1.99999 -24.69721 4. LP ( 1) F 1 1.99993 -1.21920 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21920 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81566 11. RY*( 2) F 1 0.00025 1.81566 12. RY*( 3) F 1 0.00007 2.58075 13. RY*( 4) F 1 0.00000 1.32799 14. RY*( 5) F 1 0.00000 1.38518 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32724 17. RY*( 8) F 1 0.00000 3.38449 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32799 20. RY*( 1) F 2 0.00025 1.81566 21. RY*( 2) F 2 0.00025 1.81566 22. RY*( 3) F 2 0.00007 2.58075 23. RY*( 4) F 2 0.00000 1.32799 24. RY*( 5) F 2 0.00000 1.38518 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32724 27. RY*( 8) F 2 0.00000 3.38449 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32799 30. BD*( 1) F 1 - F 2 0.00000 -0.09753 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|F2|EV316|07-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||f2 optimisation||0,1|F,-2.7017875818,-1.787072 22,0.|F,-4.1046004382,-1.78707222,0.||Version=EM64W-G09RevD.01|State=1 -SGG|HF=-199.4982522|RMSD=1.807e-010|RMSF=7.365e-005|Dipole=0.,0.,0.|Q uadrupole=0.4212321,-0.210616,-0.210616,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 13:29:45 2017. 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: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.chk" --------------- f2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-2.7017875818,-1.78707222,0. F,0,-4.1046004382,-1.78707222,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 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 -2.701788 -1.787072 0.000000 2 9 0 -4.104600 -1.787072 0.000000 --------------------------------------------------------------------- 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 0.701406 2 9 0 0.000000 0.000000 -0.701406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0352640 27.0352640 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 30.5552901785 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= 9.83D-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: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_f2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -199.498252180 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0065 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= 9.06D+00 2.95D+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= 3.30D+00 8.09D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.09D-01 2.03D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.57D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.55D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.79D-10 5.45D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.90D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 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 -- -24.79730 -24.79723 -1.33659 -1.09047 -0.58753 Alpha occ. eigenvalues -- -0.52332 -0.52332 -0.39190 -0.39190 Alpha virt. eigenvalues -- -0.12679 0.83923 0.96479 1.06244 1.06244 Alpha virt. eigenvalues -- 1.23807 1.24086 1.24086 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60449 1.69298 1.69298 1.93386 1.93386 Alpha virt. eigenvalues -- 2.04313 2.44437 2.44437 3.30177 3.45586 Alpha virt. eigenvalues -- 3.93765 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79730 -24.79723 -1.33659 -1.09047 -0.58753 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04637 2 2S 0.01427 0.01436 0.36459 0.39975 0.08167 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 -0.09303 0.04989 0.45987 6 3S 0.00891 0.00879 0.29277 0.41111 0.20534 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 -0.03924 0.01499 0.26953 10 4XX -0.00527 -0.00511 0.00545 0.00598 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00598 -0.00433 12 4ZZ -0.00506 -0.00629 0.03399 0.00823 -0.03727 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 -0.15827 0.17460 -0.04637 17 2S 0.01427 -0.01436 0.36459 -0.39975 0.08167 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 0.09303 0.04989 -0.45987 21 3S 0.00891 -0.00879 0.29277 -0.41111 0.20534 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 0.03924 0.01499 -0.26953 25 4XX -0.00527 0.00511 0.00545 -0.00598 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00598 -0.00433 27 4ZZ -0.00506 0.00629 0.03399 -0.00823 -0.03727 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 -- -0.52332 -0.52332 -0.39190 -0.39190 -0.12679 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04432 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14655 3 2PX 0.00000 0.46435 0.51435 0.00000 0.00000 4 2PY 0.46435 0.00000 0.00000 0.51435 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16239 7 3PX 0.00000 0.30495 0.34189 0.00000 0.00000 8 3PY 0.30495 0.00000 0.00000 0.34189 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44894 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01966 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01966 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01823 0.00228 0.00000 0.00000 15 4YZ -0.01823 0.00000 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04432 17 2S 0.00000 0.00000 0.00000 0.00000 0.14655 18 2PX 0.00000 0.46435 -0.51435 0.00000 0.00000 19 2PY 0.46435 0.00000 0.00000 -0.51435 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16239 22 3PX 0.00000 0.30495 -0.34189 0.00000 0.00000 23 3PY 0.30495 0.00000 0.00000 -0.34189 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44894 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01966 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01966 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01823 0.00228 0.00000 0.00000 30 4YZ 0.01823 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 0.96479 1.06244 1.06244 1.23807 1 1 F 1S -0.06026 -0.03384 0.00000 0.00000 0.00859 2 2S -1.27691 -0.83887 0.00000 0.00000 0.04859 3 2PX 0.00000 0.00000 0.00000 0.66522 0.00000 4 2PY 0.00000 0.00000 0.66522 0.00000 0.00000 5 2PZ -0.07763 -0.47220 0.00000 0.00000 -0.58043 6 3S 2.33539 1.44562 0.00000 0.00000 0.00432 7 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 8 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 9 3PZ 0.11315 0.76051 0.00000 0.00000 0.64862 10 4XX -0.54967 -0.35007 0.00000 0.00000 -0.10422 11 4YY -0.54967 -0.35007 0.00000 0.00000 -0.10422 12 4ZZ -0.66403 -0.53052 0.00000 0.00000 0.31890 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.04764 0.00000 15 4YZ 0.00000 0.00000 0.04764 0.00000 0.00000 16 2 F 1S -0.06026 0.03384 0.00000 0.00000 0.00859 17 2S -1.27691 0.83887 0.00000 0.00000 0.04859 18 2PX 0.00000 0.00000 0.00000 0.66522 0.00000 19 2PY 0.00000 0.00000 0.66522 0.00000 0.00000 20 2PZ 0.07763 -0.47220 0.00000 0.00000 0.58043 21 3S 2.33539 -1.44562 0.00000 0.00000 0.00432 22 3PX 0.00000 0.00000 0.00000 -0.63874 0.00000 23 3PY 0.00000 0.00000 -0.63874 0.00000 0.00000 24 3PZ -0.11315 0.76051 0.00000 0.00000 -0.64862 25 4XX -0.54967 0.35007 0.00000 0.00000 -0.10422 26 4YY -0.54967 0.35007 0.00000 0.00000 -0.10422 27 4ZZ -0.66403 0.53052 0.00000 0.00000 0.31890 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04764 0.00000 30 4YZ 0.00000 0.00000 -0.04764 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24086 1.24086 1.54021 1.54021 1.60449 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13982 3 2PX -0.63333 0.00000 -0.06215 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06215 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36900 6 3S 0.00000 0.00000 0.00000 0.00000 2.72535 7 3PX 0.86950 0.00000 0.17307 0.00000 0.00000 8 3PY 0.00000 0.86950 0.00000 0.17307 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17837 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29450 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29450 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67262 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10295 0.00000 0.63247 0.00000 0.00000 15 4YZ 0.00000 0.10295 0.00000 0.63247 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07356 17 2S 0.00000 0.00000 0.00000 0.00000 1.13982 18 2PX 0.63333 0.00000 -0.06215 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06215 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36900 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72535 22 3PX -0.86950 0.00000 0.17307 0.00000 0.00000 23 3PY 0.00000 -0.86950 0.00000 0.17307 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17837 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29450 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29450 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10295 0.00000 -0.63247 0.00000 0.00000 30 4YZ 0.00000 0.10295 0.00000 -0.63247 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69298 1.69298 1.93386 1.93386 2.04313 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03398 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36246 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 0.42098 6 3S 0.00000 0.00000 0.00000 0.00000 0.19923 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 -0.28013 10 4XX 0.59475 0.00000 0.63166 0.00000 -0.31273 11 4YY -0.59475 0.00000 -0.63166 0.00000 -0.31273 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53767 13 4XY 0.00000 0.68676 0.00000 0.72938 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 0.03398 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36246 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 -0.42098 21 3S 0.00000 0.00000 0.00000 0.00000 0.19923 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 0.28013 25 4XX 0.59475 0.00000 -0.63166 0.00000 -0.31273 26 4YY -0.59475 0.00000 0.63166 0.00000 -0.31273 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53767 28 4XY 0.00000 0.68676 0.00000 -0.72938 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 -- 2.44437 2.44437 3.30177 3.45586 3.93765 1 1 F 1S 0.00000 0.00000 -0.35032 0.11387 -0.44539 2 2S 0.00000 0.00000 -0.42838 -0.60706 -1.62778 3 2PX 0.00000 0.15225 0.00000 0.00000 0.00000 4 2PY 0.15225 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06221 0.04071 0.20932 6 3S 0.00000 0.00000 2.99171 0.63443 6.56668 7 3PX 0.00000 -0.41207 0.00000 0.00000 0.00000 8 3PY -0.41207 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07649 -1.54307 -1.91277 10 4XX 0.00000 0.00000 -1.42360 0.03613 -2.08678 11 4YY 0.00000 0.00000 -1.42360 0.03613 -2.08678 12 4ZZ 0.00000 0.00000 -1.12664 1.64631 -0.82537 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.86859 0.00000 0.00000 0.00000 15 4YZ 0.86859 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01928 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01928 0.00000 6 7 8 9 10 6 3S 0.59409 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.10007 0.00000 0.00000 0.14883 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 0.01116 0.00000 0.00000 -0.02253 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00000 16 2 F 1S 0.03201 0.00000 0.00000 -0.00891 0.00054 17 2S -0.08165 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06850 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06850 0.00000 0.00000 20 2PZ -0.09336 0.00000 0.00000 -0.25371 0.00559 21 3S -0.08225 0.00000 0.00000 0.07536 -0.00351 22 3PX 0.00000 -0.04779 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04779 0.00000 0.00000 24 3PZ -0.07536 0.00000 0.00000 -0.14792 0.00293 25 4XX -0.00351 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00351 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02299 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01268 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 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 F 1S 0.00054 -0.00271 0.00000 0.00000 0.00000 17 2S -0.00152 0.01215 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01928 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01928 20 2PZ 0.00559 0.04142 0.00000 0.00000 0.00000 21 3S -0.00351 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01268 24 3PZ 0.00293 0.02299 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 0.00493 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 2.08818 17 2S -0.22236 0.59962 18 2PX 0.00000 0.00000 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.03205 -0.04714 0.00000 0.00000 0.44525 21 3S -0.23041 0.57621 0.00000 0.00000 -0.17539 22 3PX 0.00000 0.00000 0.63490 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63490 0.00000 24 3PZ 0.01584 -0.02743 0.00000 0.00000 0.25670 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 0.03977 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01459 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01459 0.00000 21 22 23 24 25 21 3S 0.59409 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ -0.10007 0.00000 0.00000 0.14883 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 0.01116 0.00000 0.00000 0.02253 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 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 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59962 3 2PX 0.00000 0.00000 0.96035 4 2PY 0.00000 0.00000 0.00000 0.96035 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44525 6 3S -0.03955 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 0.12822 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 0.01823 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00974 22 3PX 0.00000 0.00000 -0.00450 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00450 0.00000 24 3PZ 0.00041 -0.00090 0.00000 0.00000 0.05076 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 0.00203 0.00000 0.00000 0.00876 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 0.59409 7 3PX 0.00000 0.41976 8 3PY 0.00000 0.00000 0.41976 9 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.00791 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 -0.00878 0.00000 0.00000 -0.00090 -0.00002 18 2PX 0.00000 -0.00450 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00450 0.00000 0.00000 20 2PZ -0.00974 0.00000 0.00000 0.05076 0.00011 21 3S -0.02337 0.00000 0.00000 -0.03397 -0.00044 22 3PX 0.00000 -0.01358 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01358 0.00000 0.00000 24 3PZ -0.03397 0.00000 0.00000 0.06375 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 -0.00069 0.00000 0.00000 0.01043 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 0.00068 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 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 0.00876 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00069 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 0.01043 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 0.00231 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 2.08818 17 2S -0.05432 0.59962 18 2PX 0.00000 0.00000 0.96035 19 2PY 0.00000 0.00000 0.00000 0.96035 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44525 21 3S -0.03955 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 0.12822 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 0.59409 22 3PX 0.00000 0.41976 23 3PY 0.00000 0.00000 0.41976 24 3PZ 0.00000 0.00000 0.00000 0.14883 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 0.00791 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 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99592 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64245 6 3S 0.93418 7 3PX 0.72151 8 3PY 0.72151 9 3PZ 0.36913 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04738 13 4XY 0.00000 14 4XZ 0.00476 15 4YZ 0.00476 16 2 F 1S 1.99372 17 2S 0.99592 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64245 21 3S 0.93418 22 3PX 0.72151 23 3PY 0.72151 24 3PZ 0.36913 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04738 28 4XY 0.00000 29 4XZ 0.00476 30 4YZ 0.00476 Condensed to atoms (all electrons): 1 2 1 F 8.928576 0.071424 2 F 0.071424 8.928576 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): = 51.5876 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= -9.2341 YY= -9.2341 ZZ= -8.3842 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2833 YY= -0.2833 ZZ= 0.5666 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= -4.7707 YYYY= -4.7707 ZZZZ= -27.4774 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0764 YYZZ= -6.0764 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055529017854D+01 E-N=-5.373805676410D+02 KE= 1.982003806245D+02 Symmetry AG KE= 8.804427813992D+01 Symmetry B1G KE= 9.535883969756D-35 Symmetry B2G KE= 7.415571360247D+00 Symmetry B3G KE= 7.415571360247D+00 Symmetry AU KE= 1.571397701320D-34 Symmetry B1U KE= 8.303468845819D+01 Symmetry B2U KE= 6.145135652961D+00 Symmetry B3U KE= 6.145135652961D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797302 37.090216 2 (SGU)--O -24.797231 37.091578 3 (SGG)--O -1.336594 3.616812 4 (SGU)--O -1.090473 4.425766 5 (SGG)--O -0.587533 3.315111 6 (PIU)--O -0.523322 3.072568 7 (PIU)--O -0.523322 3.072568 8 (PIG)--O -0.391900 3.707786 9 (PIG)--O -0.391900 3.707786 10 (SGU)--V -0.126792 4.524518 11 (SGG)--V 0.839225 2.179872 12 (SGU)--V 0.964788 3.323632 13 (PIU)--V 1.062442 4.654840 14 (PIU)--V 1.062442 4.654840 15 (SGG)--V 1.238066 3.967525 16 (PIG)--V 1.240860 4.324226 17 (PIG)--V 1.240860 4.324226 18 (PIU)--V 1.540207 2.570034 19 (PIU)--V 1.540207 2.570034 20 (SGU)--V 1.604491 3.387882 21 (DLTG)--V 1.692976 2.672418 22 (DLTG)--V 1.692976 2.672418 23 (DLTU)--V 1.933863 2.943911 24 (DLTU)--V 1.933864 2.943911 25 (SGG)--V 2.043134 4.718710 26 (PIG)--V 2.444367 3.665662 27 (PIG)--V 2.444367 3.665662 28 (SGG)--V 3.301767 9.970181 29 (SGU)--V 3.455856 6.515331 30 (SGU)--V 3.937647 9.868757 Total kinetic energy from orbitals= 1.982003806245D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.821 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.670 ******************************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 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.69721 2 F 1 S Val( 2S) 1.95210 -1.25741 3 F 1 S Ryd( 3S) 0.00212 1.41053 4 F 1 S Ryd( 4S) 0.00000 3.39965 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18886 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18886 9 F 1 pz Val( 2p) 1.04269 -0.40408 10 F 1 pz Ryd( 3p) 0.00069 1.55321 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95431 13 F 1 dyz Ryd( 3d) 0.00065 1.95431 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31984 16 F 2 S Cor( 1S) 1.99999 -24.69721 17 F 2 S Val( 2S) 1.95210 -1.25741 18 F 2 S Ryd( 3S) 0.00212 1.41053 19 F 2 S Ryd( 4S) 0.00000 3.39965 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18886 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18886 24 F 2 pz Val( 2p) 1.04269 -0.40408 25 F 2 pz Ryd( 3p) 0.00069 1.55321 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95431 28 F 2 dyz Ryd( 3d) 0.00065 1.95431 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31984 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00672 9.00000 F 2 0.00000 1.99999 6.99329 0.00672 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98657 0.01344 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98657 ( 99.9041% of 14) Natural Minimal Basis 17.98656 ( 99.9253% of 18) Natural Rydberg Basis 0.01344 ( 0.0747% 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 17.99886 0.00114 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99887 ( 99.992% of 14) ================== ============================ Total Lewis 17.99886 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00114 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00114 ( 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( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) 0.0000 -0.2176 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) 0.0000 -0.2176 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9734 0.0261 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( 95.24%)p 0.05( 4.76%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 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( 95.24%)p 0.05( 4.76%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2181 -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( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3144 0.0000 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3144 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.87( 3.70%)d73.53( 95.00%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.63( 3.48%) 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( 98.98%)p 0.00( 0.24%)d 0.01( 0.77%) 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( 90.12%)d 0.11( 9.88%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3144 0.0000 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3144 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.87( 3.70%)d73.53( 95.00%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.63( 3.48%) 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( 98.98%)p 0.00( 0.24%)d 0.01( 0.77%) 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( 90.12%)d 0.11( 9.88%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.20( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.20( 94.83%)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 -0.77593 2. CR ( 1) F 1 1.99999 -24.69721 3. CR ( 1) F 2 1.99999 -24.69721 4. LP ( 1) F 1 1.99993 -1.21920 5. LP ( 2) F 1 1.99975 -0.45733 6. LP ( 3) F 1 1.99975 -0.45733 7. LP ( 1) F 2 1.99993 -1.21920 8. LP ( 2) F 2 1.99975 -0.45733 9. LP ( 3) F 2 1.99975 -0.45733 10. RY*( 1) F 1 0.00025 1.81566 11. RY*( 2) F 1 0.00025 1.81566 12. RY*( 3) F 1 0.00007 2.58075 13. RY*( 4) F 1 0.00000 1.32799 14. RY*( 5) F 1 0.00000 1.38518 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32724 17. RY*( 8) F 1 0.00000 3.38449 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32799 20. RY*( 1) F 2 0.00025 1.81566 21. RY*( 2) F 2 0.00025 1.81566 22. RY*( 3) F 2 0.00007 2.58075 23. RY*( 4) F 2 0.00000 1.32799 24. RY*( 5) F 2 0.00000 1.38518 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32724 27. RY*( 8) F 2 0.00000 3.38449 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32799 30. BD*( 1) F 1 - F 2 0.00000 -0.09753 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 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 --- -12.7527 -12.7527 0.0011 0.0018 0.0018 1065.0851 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 -- 1065.0851 Red. masses -- 18.9984 Frc consts -- 12.6980 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 66.75508 66.75508 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) 1.29749 Rotational constant (GHZ): 27.035264 Zero-point vibrational energy 6370.6 (Joules/Mol) 1.52262 (Kcal/Mol) Vibrational temperatures: 1532.42 (Kelvin) Zero-point correction= 0.002426 (Hartree/Particle) Thermal correction to Energy= 0.004816 Thermal correction to Enthalpy= 0.005760 Thermal correction to Gibbs Free Energy= -0.017199 Sum of electronic and zero-point Energies= -199.495826 Sum of electronic and thermal Energies= -199.493437 Sum of electronic and thermal Enthalpies= -199.492492 Sum of electronic and thermal Free Energies= -199.515451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.022 5.279 48.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.541 0.311 0.072 Q Log10(Q) Ln(Q) Total Bot 0.814416D+08 7.910846 18.215397 Total V=0 0.106397D+10 9.026930 20.785274 Vib (Bot) 0.769961D-01 -1.113532 -2.564001 Vib (V=0) 0.100589D+01 0.002552 0.005876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114895D+03 2.060302 4.744021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000127559 0.000000000 0.000000000 2 9 -0.000127559 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127559 RMS 0.000073646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127559 RMS 0.000127559 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 0.40780 ITU= 0 Eigenvalues --- 0.40780 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.58D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 0.00013 0.00000 0.00031 0.00031 2.65124 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.995025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|F2|EV316|07-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||f2 optimisation||0,1|F,-2.7017875818,-1.78707222,0.|F,-4.104 6004382,-1.78707222,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4 982522|RMSD=0.000e+000|RMSF=7.365e-005|ZeroPoint=0.0024264|Thermal=0.0 048155|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.|Polar=9.8213497,0.,2.9999909,0.,0.,2.9999909|PG=D*H [C*(F1.F1)]|NImag=0||0.40779993,0.,-0.00005846,0.,0.,-0.00005846,-0.4 0779993,0.,0.,0.40779993,0.,0.00005846,0.,0.,-0.00005846,0.,0.,0.00005 846,0.,0.,-0.00005846||-0.00012756,0.,0.,0.00012756,0.,0.|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 13:29:51 2017.