Entering Link 1 = C:\G09W\l1.exe PID= 4752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\IF3\if3_optpp.chk ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards pop=(full,nbo) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I 0. 0.27538 0. F -1.92339 -0.00565 0. F 1.92397 -0.00756 0. F -0.00057 -1.60849 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005653 0.000000 3 9 0 1.923965 -0.007556 0.000000 4 9 0 -0.000572 -1.608492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.943817 0.000000 3 F 1.944658 3.847359 0.000000 4 F 1.883875 2.503265 2.503365 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005654 0.000000 3 9 0 1.923965 -0.007555 0.000000 4 9 0 -0.000571 -1.608492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6116122 3.5942190 2.5358388 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.3771671421 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=1962296. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -310.746199626 A.U. after 15 cycles Convg = 0.4651D-08 -V/T = 2.0303 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 50 NOA= 17 NOB= 17 NVA= 33 NVB= 33 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=1845553. Defaulting to unpruned grid for atomic number 53. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 3.74D-15 6.67D-09 XBig12= 5.46D+01 5.57D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.74D-15 6.67D-09 XBig12= 9.42D+00 1.07D+00. 12 vectors produced by pass 2 Test12= 3.74D-15 6.67D-09 XBig12= 1.76D-01 1.61D-01. 12 vectors produced by pass 3 Test12= 3.74D-15 6.67D-09 XBig12= 1.56D-03 1.51D-02. 12 vectors produced by pass 4 Test12= 3.74D-15 6.67D-09 XBig12= 3.20D-06 5.81D-04. 11 vectors produced by pass 5 Test12= 3.74D-15 6.67D-09 XBig12= 2.25D-09 1.73D-05. 4 vectors produced by pass 6 Test12= 3.74D-15 6.67D-09 XBig12= 1.55D-12 3.35D-07. 1 vectors produced by pass 7 Test12= 3.74D-15 6.67D-09 XBig12= 7.01D-16 8.55D-09. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 22.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70956 -24.65950 -24.65926 -1.20538 -1.14266 Alpha occ. eigenvalues -- -1.13846 -0.76009 -0.51737 -0.51612 -0.47016 Alpha occ. eigenvalues -- -0.43064 -0.40197 -0.39262 -0.38398 -0.37142 Alpha occ. eigenvalues -- -0.35951 -0.29547 Alpha virt. eigenvalues -- -0.12129 -0.05053 0.32516 0.32623 0.34884 Alpha virt. eigenvalues -- 0.98939 1.15170 1.15660 1.17466 1.22773 Alpha virt. eigenvalues -- 1.23174 1.27662 1.29066 1.37795 1.40857 Alpha virt. eigenvalues -- 1.50340 1.73423 1.76131 1.77335 1.77667 Alpha virt. eigenvalues -- 1.79665 1.80120 1.81913 1.82876 1.83452 Alpha virt. eigenvalues -- 1.83579 1.85529 1.85640 1.89515 1.90117 Alpha virt. eigenvalues -- 1.95096 2.07087 9.90278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.70956 -24.65950 -24.65926 -1.20538 -1.14266 1 1 I 1S 0.00006 0.00006 0.00007 0.08178 0.00218 2 2S 0.00145 0.00082 0.00105 0.10104 0.00293 3 3PX 0.00000 -0.00041 0.00031 -0.00014 -0.08742 4 3PY -0.00052 -0.00008 -0.00011 -0.06321 0.00067 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 -0.00227 0.00175 0.00001 -0.00346 7 4PY -0.00140 -0.00028 -0.00037 0.00084 -0.00010 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00004 0.98687 0.12612 -0.05329 -0.17051 10 2S 0.00010 0.02560 0.00281 0.11234 0.35745 11 2PX 0.00001 0.00081 0.00002 0.02289 0.04464 12 2PY 0.00003 0.00015 -0.00005 0.00007 0.00768 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3S -0.00035 -0.00873 0.00004 0.11943 0.41134 15 3PX -0.00019 -0.00125 0.00024 0.01567 0.04384 16 3PY 0.00000 -0.00023 0.00019 -0.00026 0.00775 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4D 0 -0.00001 0.00008 -0.00001 -0.00305 -0.00711 19 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 4D+2 -0.00010 -0.00013 0.00000 0.00409 0.01100 22 4D-2 -0.00002 -0.00005 0.00005 0.00029 0.00297 23 3 F 1S 0.00004 -0.12615 0.98687 -0.05289 0.15828 24 2S 0.00010 -0.00372 0.02549 0.11151 -0.33180 25 2PX -0.00001 0.00019 -0.00079 -0.02274 0.04154 26 2PY 0.00003 -0.00008 0.00013 0.00008 -0.00708 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00035 0.00223 -0.00844 0.11847 -0.38186 29 3PX 0.00019 -0.00055 0.00115 -0.01553 0.04046 30 3PY 0.00000 0.00025 -0.00018 -0.00026 -0.00703 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4D 0 -0.00001 -0.00003 0.00007 -0.00303 0.00654 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 -0.00010 0.00003 -0.00013 0.00406 -0.01008 36 4D-2 0.00002 -0.00006 0.00004 -0.00029 0.00268 37 4 F 1S 0.99490 -0.00003 -0.00003 -0.21074 0.00406 38 2S 0.02572 0.00008 0.00011 0.44416 -0.00853 39 2PX 0.00000 0.00001 -0.00001 0.00001 -0.00699 40 2PY 0.00094 0.00001 0.00001 0.07127 -0.00068 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00852 -0.00031 -0.00040 0.49737 -0.01023 43 3PX 0.00000 0.00014 -0.00011 0.00001 -0.00663 44 3PY -0.00128 -0.00014 -0.00018 0.06587 -0.00115 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00009 -0.00001 -0.00002 -0.01135 0.00017 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00018 0.00008 0.00010 -0.01929 0.00037 50 4D-2 0.00000 0.00004 -0.00003 0.00001 -0.00167 6 7 8 9 10 O O O O O Eigenvalues -- -1.13846 -0.76009 -0.51737 -0.51612 -0.47016 1 1 I 1S 0.05511 0.36465 -0.00096 -0.07856 0.00000 2 2S 0.07471 0.58373 -0.00195 -0.16008 0.00000 3 3PX 0.00353 -0.00004 0.38422 -0.00588 0.00000 4 3PY 0.01378 0.00503 -0.00574 -0.38193 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.35304 6 4PX 0.00017 0.00002 0.08859 -0.00138 0.00000 7 4PY -0.00251 0.01369 -0.00201 -0.13890 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.24162 9 2 F 1S -0.14556 0.05626 -0.04352 -0.00400 0.00000 10 2S 0.30519 -0.11713 0.10403 0.01154 0.00000 11 2PX 0.03607 0.10095 -0.32899 -0.01306 0.00000 12 2PY 0.00741 0.01620 -0.04312 -0.11405 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.18450 14 3S 0.35042 -0.19195 0.13553 0.01003 0.00000 15 3PX 0.03955 0.04448 -0.22908 -0.01290 0.00000 16 3PY 0.00900 0.00826 -0.02386 -0.07931 0.00000 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.12743 18 4D 0 -0.00667 -0.00278 0.00895 0.00155 0.00000 19 4D+1 0.00000 0.00000 0.00000 0.00000 0.01070 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00079 21 4D+2 0.01073 0.00519 -0.01362 -0.00018 0.00000 22 4D-2 0.00353 0.00217 -0.00300 -0.00877 0.00000 23 3 F 1S -0.15894 0.05619 0.04335 -0.00528 0.00000 24 2S 0.33326 -0.11697 -0.10355 0.01461 0.00000 25 2PX -0.03950 -0.10070 -0.32763 0.02275 0.00000 26 2PY 0.00803 0.01626 0.04001 -0.11480 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.18357 28 3S 0.38268 -0.19170 -0.13512 0.01403 0.00000 29 3PX -0.04289 -0.04433 -0.22798 0.01966 0.00000 30 3PY 0.00963 0.00828 0.02170 -0.07963 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 32 4D 0 -0.00722 -0.00277 -0.00887 0.00182 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 -0.01064 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00079 35 4D+2 0.01156 0.00518 0.01355 -0.00057 0.00000 36 4D-2 -0.00377 -0.00218 -0.00276 0.00882 0.00000 37 4 F 1S 0.09333 0.05803 0.00069 0.04510 0.00000 38 2S -0.19606 -0.12445 -0.00172 -0.11184 0.00000 39 2PX 0.00028 0.00004 0.18349 -0.00275 0.00000 40 2PY -0.01457 0.13257 0.00707 0.46786 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.42788 42 3S -0.23609 -0.19498 -0.00210 -0.13777 0.00000 43 3PX 0.00027 0.00002 0.13152 -0.00199 0.00000 44 3PY -0.02614 0.06803 0.00504 0.33326 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.30396 46 4D 0 0.00371 -0.00411 -0.00023 -0.01476 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.02406 49 4D+2 0.00850 -0.00873 -0.00036 -0.02377 0.00000 50 4D-2 0.00006 0.00000 0.01371 -0.00021 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.43064 -0.40197 -0.39262 -0.38398 -0.37142 1 1 I 1S -0.00019 0.00000 -0.03253 0.00000 0.00070 2 2S -0.00041 0.00000 -0.06536 0.00000 0.00143 3 3PX -0.08351 0.00000 0.00008 0.00000 -0.02211 4 3PY -0.00024 0.00000 -0.08278 0.00000 0.00117 5 3PZ 0.00000 -0.16560 0.00000 0.00161 0.00000 6 4PX 0.00255 0.00000 0.00056 0.00000 0.08686 7 4PY -0.00002 0.00000 -0.15532 0.00000 0.00107 8 4PZ 0.00000 -0.12382 0.00000 0.00124 0.00000 9 2 F 1S 0.00498 0.00000 0.00656 0.00000 -0.00194 10 2S -0.01002 0.00000 -0.02190 0.00000 -0.00125 11 2PX 0.09653 0.00000 0.30061 0.00000 0.13197 12 2PY 0.21847 0.00000 -0.29479 0.00000 -0.39771 13 2PZ 0.00000 -0.31454 0.00000 -0.46021 0.00000 14 3S -0.01710 0.00000 -0.00492 0.00000 0.03183 15 3PX 0.06369 0.00000 0.23742 0.00000 0.10854 16 3PY 0.18139 0.00000 -0.20821 0.00000 -0.29225 17 3PZ 0.00000 -0.22747 0.00000 -0.35025 0.00000 18 4D 0 -0.00183 0.00000 -0.00732 0.00000 -0.00105 19 4D+1 0.00000 -0.01317 0.00000 -0.01906 0.00000 20 4D-1 0.00000 -0.00356 0.00000 -0.00336 0.00000 21 4D+2 0.00354 0.00000 0.01821 0.00000 0.01019 22 4D-2 0.01550 0.00000 -0.00772 0.00000 -0.01284 23 3 F 1S -0.00498 0.00000 0.00663 0.00000 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0.00000 0.00000 0.00000 49 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4D 0 0.00083 47 4D+1 0.00000 0.00001 48 4D-1 0.00000 0.00000 0.00187 49 4D+2 0.00000 0.00000 0.00000 0.00302 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00201 Gross orbital populations: 1 1 1 I 1S 0.73730 2 2S 1.19199 3 3PX 0.56421 4 3PY 0.62071 5 3PZ 1.26140 6 4PX 0.08925 7 4PY 0.22657 8 4PZ 0.74665 9 2 F 1S 1.99719 10 2S 0.92437 11 2PX 0.93490 12 2PY 1.14276 13 2PZ 1.19370 14 3S 1.06963 15 3PX 0.68469 16 3PY 0.78665 17 3PZ 0.80080 18 4D 0 0.00141 19 4D+1 0.00218 20 4D-1 0.00008 21 4D+2 0.00441 22 4D-2 0.00252 23 3 F 1S 1.99719 24 2S 0.92439 25 2PX 0.93480 26 2PY 1.14276 27 2PZ 1.19368 28 3S 1.06964 29 3PX 0.68472 30 3PY 0.78666 31 3PZ 0.80082 32 4D 0 0.00141 33 4D+1 0.00217 34 4D-1 0.00008 35 4D+2 0.00439 36 4D-2 0.00252 37 4 F 1S 1.99722 38 2S 0.93399 39 2PX 1.18196 40 2PY 0.87128 41 2PZ 1.21000 42 3S 1.06446 43 3PX 0.77759 44 3PY 0.63438 45 3PZ 0.78543 46 4D 0 0.00202 47 4D+1 0.00004 48 4D-1 0.00297 49 4D+2 0.00694 50 4D-2 0.00314 Condensed to atoms (all electrons): 1 2 3 4 1 I 5.368843 0.006004 0.006376 0.056848 2 F 0.006004 9.554245 0.000193 -0.015158 3 F 0.006376 0.000193 9.553799 -0.015147 4 F 0.056848 -0.015158 -0.015147 9.444882 Mulliken atomic charges: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 I 1.580316 2 F -0.607055 3 F -0.607014 4 F -0.366247 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 I 1.580316 2 F -0.607055 3 F -0.607014 4 F -0.366247 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 402.6170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 2.8109 Z= 0.0000 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6002 YY= -32.3334 ZZ= -32.2625 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8682 YY= 3.3986 ZZ= 3.4695 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0214 YYY= 15.2333 ZZZ= 0.0000 XYY= 0.0007 XXY= 3.5718 XXZ= 0.0000 XZZ= -0.0018 YZZ= 2.3999 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4338 YYYY= -113.6024 ZZZZ= -37.4776 XXXY= 0.0605 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.7100 XXZZ= -47.5434 YYZZ= -25.0364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0136 N-N= 9.737716714214D+01 E-N=-9.334786521412D+02 KE= 3.016185895789D+02 Symmetry A' KE= 2.813613194209D+02 Symmetry A" KE= 2.025727015797D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.709561 37.162250 2 O -24.659502 37.161718 3 O -24.659262 37.162729 4 O -1.205380 3.457334 5 O -1.142663 3.725502 6 O -1.138457 3.801091 7 O -0.760085 1.298314 8 O -0.517369 2.330837 9 O -0.516116 2.173503 10 O -0.470159 1.981587 11 O -0.430641 3.023378 12 O -0.401965 2.997624 13 O -0.392618 3.049922 14 O -0.383982 3.134369 15 O -0.371421 3.308203 16 O -0.359510 3.025878 17 O -0.295468 2.015056 18 V -0.121291 2.124130 19 V -0.050529 2.185951 20 V 0.325164 0.838628 21 V 0.326228 1.103097 22 V 0.348841 1.199661 23 V 0.989391 4.615895 24 V 1.151695 4.705772 25 V 1.156601 4.678652 26 V 1.174656 4.683883 27 V 1.227729 4.793809 28 V 1.231744 4.711660 29 V 1.276617 4.682889 30 V 1.290663 4.588178 31 V 1.377951 4.575365 32 V 1.408565 5.183670 33 V 1.503399 4.969204 34 V 1.734228 3.404914 35 V 1.761314 2.807178 36 V 1.773351 4.607649 37 V 1.776671 2.831507 38 V 1.796652 2.795214 39 V 1.801200 2.871545 40 V 1.819134 2.801644 41 V 1.828761 2.841890 42 V 1.834523 2.899514 43 V 1.835787 2.850011 44 V 1.855291 2.808260 45 V 1.856401 2.807311 46 V 1.895146 3.022388 47 V 1.901175 3.060689 48 V 1.950965 3.427979 49 V 2.070868 3.572593 50 V 9.902783 2.733051 Total kinetic energy from orbitals= 3.016185895789D+02 Exact polarizability: 38.018 -0.012 22.820 0.000 0.000 7.592 Approx polarizability: 72.554 -0.029 35.326 0.000 0.000 9.164 ******************************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: Title Card Required Storage needed: 7754 in NPA, 10180 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 I 1 S Val( 5S) 1.87898 -0.72706 2 I 1 S Ryd( 6S) 0.00067 9.64684 3 I 1 px Val( 5p) 0.61990 -0.23511 4 I 1 px Ryd( 6p) 0.00719 0.44322 5 I 1 py Val( 5p) 0.81199 -0.29278 6 I 1 py Ryd( 6p) 0.00615 0.41139 7 I 1 pz Val( 5p) 1.99706 -0.36499 8 I 1 pz Ryd( 6p) 0.00240 0.33049 9 F 2 S Cor( 1S) 1.99999 -24.49372 10 F 2 S Val( 2S) 1.96436 -1.24825 11 F 2 S Ryd( 3S) 0.00157 1.58392 12 F 2 px Val( 2p) 1.67041 -0.38917 13 F 2 px Ryd( 3p) 0.00089 1.30689 14 F 2 py Val( 2p) 1.94255 -0.37794 15 F 2 py Ryd( 3p) 0.00038 1.21654 16 F 2 pz Val( 2p) 1.99854 -0.37920 17 F 2 pz Ryd( 3p) 0.00017 1.19151 18 F 2 dxy Ryd( 3d) 0.00167 1.81917 19 F 2 dxz Ryd( 3d) 0.00137 1.80891 20 F 2 dyz Ryd( 3d) 0.00005 1.85241 21 F 2 dx2y2 Ryd( 3d) 0.00300 1.87856 22 F 2 dz2 Ryd( 3d) 0.00099 1.86542 23 F 3 S Cor( 1S) 1.99999 -24.49361 24 F 3 S Val( 2S) 1.96445 -1.24791 25 F 3 S Ryd( 3S) 0.00157 1.58396 26 F 3 px Val( 2p) 1.67027 -0.38885 27 F 3 px Ryd( 3p) 0.00089 1.30694 28 F 3 py Val( 2p) 1.94257 -0.37767 29 F 3 py Ryd( 3p) 0.00038 1.21677 30 F 3 pz Val( 2p) 1.99854 -0.37893 31 F 3 pz Ryd( 3p) 0.00017 1.19172 32 F 3 dxy Ryd( 3d) 0.00166 1.81959 33 F 3 dxz Ryd( 3d) 0.00137 1.80927 34 F 3 dyz Ryd( 3d) 0.00005 1.85268 35 F 3 dx2y2 Ryd( 3d) 0.00299 1.87861 36 F 3 dz2 Ryd( 3d) 0.00099 1.86565 37 F 4 S Cor( 1S) 1.99998 -24.52962 38 F 4 S Val( 2S) 1.95805 -1.30232 39 F 4 S Ryd( 3S) 0.00112 1.54052 40 F 4 px Val( 2p) 1.96627 -0.41849 41 F 4 px Ryd( 3p) 0.00081 1.20363 42 F 4 py Val( 2p) 1.56910 -0.43239 43 F 4 py Ryd( 3p) 0.00074 1.27183 44 F 4 pz Val( 2p) 1.99820 -0.42182 45 F 4 pz Ryd( 3p) 0.00016 1.15817 46 F 4 dxy Ryd( 3d) 0.00208 1.77142 47 F 4 dxz Ryd( 3d) 0.00001 1.81943 48 F 4 dyz Ryd( 3d) 0.00190 1.76154 49 F 4 dx2y2 Ryd( 3d) 0.00420 1.85824 50 F 4 dz2 Ryd( 3d) 0.00121 1.83212 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- I 1 1.67566 46.00000 5.30793 0.01641 51.32434 F 2 -0.58594 1.99999 7.57585 0.01010 9.58594 F 3 -0.58589 1.99999 7.57583 0.01007 9.58589 F 4 -0.50383 1.99998 7.49162 0.01223 9.50383 ======================================================================= * Total * 0.00000 51.99995 27.95124 0.04881 80.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 5.99995 ( 99.9992% of 6) Valence 27.95124 ( 99.8258% of 28) Natural Minimal Basis 79.95119 ( 99.9390% of 80) Natural Rydberg Basis 0.04881 ( 0.0610% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- I 1 [core]5S( 1.88)5p( 3.43)6p( 0.02) F 2 [core]2S( 1.96)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.53)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 79.46491 0.53509 3 3 0 11 3 3 0.07 2(2) 1.90 79.46491 0.53509 3 3 0 11 3 3 0.07 3(1) 1.80 79.46491 0.53509 3 3 0 11 0 3 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 46.00000 Core 5.99995 ( 99.999% of 6) Valence Lewis 27.46496 ( 98.089% of 28) ================== ============================ Total Lewis 79.46491 ( 99.331% of 80) ----------------------------------------------------- Valence non-Lewis 0.52216 ( 0.653% of 80) Rydberg non-Lewis 0.01293 ( 0.016% of 80) ================== ============================ Total non-Lewis 0.53509 ( 0.669% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.87397) BD ( 1) I 1 - F 2 ( 13.85%) 0.3722* I 1 s( 4.54%)p21.05( 95.46%) 0.1239 0.1732 -0.7040 0.0687 -0.3843 -0.5538 0.0000 0.0000 ( 86.15%) 0.9282* F 2 s( 9.29%)p 9.73( 90.46%)d 0.03( 0.25%) 0.0000 0.3048 0.0024 0.9497 0.0080 0.0507 0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 0.0421 -0.0247 2. (1.87389) BD ( 1) I 1 - F 3 ( 13.85%) 0.3722* I 1 s( 4.53%)p21.08( 95.47%) -0.1237 -0.1732 -0.7037 0.0669 0.3850 0.5539 0.0000 0.0000 ( 86.15%) 0.9282* F 3 s( 9.27%)p 9.76( 90.48%)d 0.03( 0.25%) 0.0000 -0.3044 -0.0024 0.9498 0.0080 -0.0516 -0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0420 0.0246 3. (1.86652) BD ( 1) I 1 - F 4 ( 19.42%) 0.4407* I 1 s( 7.56%)p12.23( 92.44%) 0.2453 -0.1242 -0.0004 -0.0007 -0.7821 0.5592 0.0000 0.0000 ( 80.58%) 0.8977* F 4 s( 8.73%)p10.42( 90.94%)d 0.04( 0.33%) 0.0000 0.2953 0.0103 0.0003 0.0000 0.9536 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.0283 4. (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 5. (1.99999) CR ( 1) F 3 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 6. (1.99998) CR ( 1) F 4 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 7. (1.99931) LP ( 1) I 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0335 8. (1.99753) LP ( 2) I 1 s( 90.91%)p 0.10( 9.09%) 0.9535 -0.0029 0.0003 0.0000 0.3015 0.0028 0.0000 0.0000 9. (1.99989) LP ( 1) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0033 0.0000 0.0254 0.0045 0.0000 0.0000 10. (1.99970) LP ( 2) F 2 s( 88.55%)p 0.13( 11.45%)d 0.00( 0.00%) 0.0000 0.9410 0.0005 -0.2931 0.0087 -0.1688 0.0017 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0010 -0.0006 11. (1.94327) LP ( 3) F 2 s( 2.12%)p46.05( 97.80%)d 0.04( 0.08%) 0.0000 0.1457 -0.0008 -0.0993 0.0007 0.9839 -0.0019 0.0000 0.0000 0.0267 0.0000 0.0000 -0.0072 -0.0021 12. (1.99989) LP ( 1) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0033 0.0000 -0.0253 0.0046 0.0000 0.0000 13. (1.99970) LP ( 2) F 3 s( 88.57%)p 0.13( 11.43%)d 0.00( 0.00%) 0.0000 0.9411 0.0005 0.2926 -0.0087 -0.1691 0.0017 0.0000 0.0000 0.0040 0.0000 0.0000 0.0011 -0.0006 14. (1.94331) LP ( 3) F 3 s( 2.13%)p46.02( 97.80%)d 0.04( 0.08%) 0.0000 0.1458 -0.0008 0.1001 -0.0007 0.9838 -0.0019 0.0000 0.0000 -0.0267 0.0000 0.0000 -0.0072 -0.0021 15. (1.99998) LP ( 1) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0000 0.0298 0.0000 0.0000 16. (1.99977) LP ( 2) F 4 s( 91.23%)p 0.10( 8.77%)d 0.00( 0.00%) 0.0000 0.9552 -0.0013 -0.0001 0.0000 -0.2959 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0013 17. (1.96823) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.9995 -0.0033 -0.0003 0.0000 0.0000 0.0000 0.0314 0.0000 0.0000 0.0000 0.0000 18. (0.00350) RY*( 1) I 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0011 0.0959 0.9954 0.0001 0.0018 0.0000 0.0000 19. (0.00068) RY*( 2) I 1 s( 92.47%)p 0.08( 7.53%) -0.0100 0.9615 -0.0001 -0.0016 0.0385 0.2718 0.0000 0.0000 20. (0.00016) RY*( 3) I 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.9994 21. (0.00219) RY*( 1) F 2 s( 72.41%)p 0.37( 26.60%)d 0.01( 0.99%) 0.0000 0.0032 0.8509 -0.0036 -0.4999 -0.0006 -0.1267 0.0000 0.0000 0.0371 0.0000 0.0000 0.0774 -0.0505 22. (0.00034) RY*( 2) F 2 s( 0.03%)p99.99( 92.39%)d99.99( 7.59%) 0.0000 -0.0019 0.0160 -0.0069 -0.1857 -0.0033 0.9430 0.0000 0.0000 0.2206 0.0000 0.0000 0.1287 0.1031 23. (0.00022) RY*( 3) F 2 s( 0.00%)p 1.00( 66.51%)d 0.50( 33.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.8153 0.0000 -0.5661 -0.1204 0.0000 0.0000 24. (0.00007) RY*( 4) F 2 s( 0.69%)p18.89( 13.03%)d99.99( 86.28%) 25. (0.00004) RY*( 5) F 2 s( 9.53%)p 3.66( 34.90%)d 5.83( 55.57%) 26. (0.00002) RY*( 6) F 2 s( 0.00%)p 1.00( 33.24%)d 2.01( 66.76%) 27. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 28. (0.00000) RY*( 8) F 2 s( 8.76%)p 1.98( 17.37%)d 8.44( 73.87%) 29. (0.00000) RY*( 9) F 2 s( 8.62%)p 1.86( 16.00%)d 8.74( 75.37%) 30. (0.00219) RY*( 1) F 3 s( 72.40%)p 0.37( 26.60%)d 0.01( 1.00%) 0.0000 0.0032 0.8509 0.0036 0.4999 -0.0006 -0.1269 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0778 -0.0507 31. (0.00034) RY*( 2) F 3 s( 0.03%)p99.99( 92.39%)d99.99( 7.58%) 0.0000 -0.0019 0.0157 0.0069 0.1867 -0.0033 0.9429 0.0000 0.0000 -0.2209 0.0000 0.0000 0.1279 0.1033 32. (0.00022) RY*( 3) F 3 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.8154 0.0000 0.5658 -0.1210 0.0000 0.0000 33. (0.00006) RY*( 4) F 3 s( 0.71%)p18.61( 13.13%)d99.99( 86.16%) 34. (0.00004) RY*( 5) F 3 s( 9.51%)p 3.66( 34.85%)d 5.85( 55.64%) 35. (0.00002) RY*( 6) F 3 s( 0.00%)p 1.00( 33.21%)d 2.01( 66.79%) 36. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 37. (0.00000) RY*( 8) F 3 s( 8.77%)p 1.98( 17.35%)d 8.42( 73.88%) 38. (0.00000) RY*( 9) F 3 s( 8.62%)p 1.85( 15.97%)d 8.74( 75.41%) 39. (0.00153) RY*( 1) F 4 s( 72.17%)p 0.36( 25.76%)d 0.03( 2.07%) 0.0000 0.0061 0.8495 0.0000 -0.0001 -0.0010 -0.5075 0.0000 0.0000 0.0000 0.0000 0.0000 0.1372 -0.0437 40. (0.00085) RY*( 2) F 4 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) 0.0000 0.0000 0.0001 0.0058 -0.9590 0.0000 0.0003 0.0000 0.0000 -0.2833 0.0000 0.0000 -0.0004 0.0000 41. (0.00027) RY*( 3) F 4 s( 0.00%)p 1.00( 56.44%)d 0.77( 43.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.7510 0.0000 -0.0002 -0.6600 0.0000 0.0000 42. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 8.12%)d11.31( 91.88%) 43. (0.00007) RY*( 5) F 4 s( 1.60%)p 0.38( 0.61%)d61.31( 97.80%) 44. (0.00001) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 43.65%)d 1.29( 56.35%) 46. (0.00001) RY*( 8) F 4 s( 26.17%)p 2.82( 73.81%)d 0.00( 0.01%) 47. (0.00000) RY*( 9) F 4 s( 0.10%)p 1.18( 0.12%)d99.99( 99.78%) 48. (0.18637) BD*( 1) I 1 - F 2 ( 86.15%) 0.9282* I 1 s( 4.54%)p21.05( 95.46%) 0.1239 0.1732 -0.7040 0.0687 -0.3843 -0.5538 0.0000 0.0000 ( 13.85%) -0.3722* F 2 s( 9.29%)p 9.73( 90.46%)d 0.03( 0.25%) 0.0000 0.3048 0.0024 0.9497 0.0080 0.0507 0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 0.0421 -0.0247 49. (0.18643) BD*( 1) I 1 - F 3 ( 86.15%) 0.9282* I 1 s( 4.53%)p21.08( 95.47%) -0.1237 -0.1732 -0.7037 0.0669 0.3850 0.5539 0.0000 0.0000 ( 13.85%) -0.3722* F 3 s( 9.27%)p 9.76( 90.48%)d 0.03( 0.25%) 0.0000 -0.3044 -0.0024 0.9498 0.0080 -0.0516 -0.0039 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0420 0.0246 50. (0.14936) BD*( 1) I 1 - F 4 ( 80.58%) 0.8977* I 1 s( 7.56%)p12.23( 92.44%) 0.2453 -0.1242 -0.0004 -0.0007 -0.7821 0.5592 0.0000 0.0000 ( 19.42%) -0.4407* F 4 s( 8.73%)p10.42( 90.94%)d 0.04( 0.33%) 0.0000 0.2953 0.0103 0.0003 0.0000 0.9536 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.0283 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) I 1 - F 2 90.0 188.3 90.0 235.9 47.6 90.0 3.3 5.1 2. BD ( 1) I 1 - F 3 90.0 351.6 90.0 304.1 47.5 90.0 176.7 5.1 7. LP ( 1) I 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 95.7 -- -- -- -- 12. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 84.2 -- -- -- -- 15. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 48. BD*( 1) I 1 - F 2 90.0 188.3 90.0 235.9 47.6 90.0 3.3 5.1 49. BD*( 1) I 1 - F 3 90.0 351.6 90.0 304.1 47.5 90.0 176.7 5.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) I 1 - F 2 / 19. RY*( 2) I 1 15.49 9.80 0.359 1. BD ( 1) I 1 - F 2 / 39. RY*( 1) F 4 2.64 2.10 0.069 1. BD ( 1) I 1 - F 2 / 48. BD*( 1) I 1 - F 2 8.63 0.73 0.072 1. BD ( 1) I 1 - F 2 / 49. BD*( 1) I 1 - F 3 68.02 0.73 0.201 1. BD ( 1) I 1 - F 2 / 50. BD*( 1) I 1 - F 4 43.69 0.63 0.149 2. BD ( 1) I 1 - F 3 / 19. RY*( 2) I 1 15.51 9.80 0.359 2. BD ( 1) I 1 - F 3 / 39. RY*( 1) F 4 2.64 2.10 0.069 2. BD ( 1) I 1 - F 3 / 48. BD*( 1) I 1 - F 2 68.05 0.73 0.201 2. BD ( 1) I 1 - F 3 / 49. BD*( 1) I 1 - F 3 8.64 0.72 0.072 2. BD ( 1) I 1 - F 3 / 50. BD*( 1) I 1 - F 4 43.73 0.63 0.149 3. BD ( 1) I 1 - F 4 / 19. RY*( 2) I 1 27.47 9.87 0.481 3. BD ( 1) I 1 - F 4 / 39. RY*( 1) F 4 2.48 2.17 0.068 3. BD ( 1) I 1 - F 4 / 48. BD*( 1) I 1 - F 2 70.29 0.79 0.214 3. BD ( 1) I 1 - F 4 / 49. BD*( 1) I 1 - F 3 70.30 0.79 0.214 3. BD ( 1) I 1 - F 4 / 50. BD*( 1) I 1 - F 4 9.71 0.70 0.074 4. CR ( 1) F 2 / 49. BD*( 1) I 1 - F 3 1.17 24.68 0.160 5. CR ( 1) F 3 / 48. BD*( 1) I 1 - F 2 1.17 24.68 0.159 6. CR ( 1) F 4 / 48. BD*( 1) I 1 - F 2 1.02 24.71 0.149 6. CR ( 1) F 4 / 49. BD*( 1) I 1 - F 3 1.02 24.71 0.149 8. LP ( 2) I 1 / 21. RY*( 1) F 2 1.39 2.31 0.051 8. LP ( 2) I 1 / 30. RY*( 1) F 3 1.39 2.31 0.051 8. LP ( 2) I 1 / 50. BD*( 1) I 1 - F 4 1.34 0.81 0.031 10. LP ( 2) F 2 / 49. BD*( 1) I 1 - F 3 4.72 1.31 0.074 10. LP ( 2) F 2 / 50. BD*( 1) I 1 - F 4 1.09 1.22 0.034 11. LP ( 3) F 2 / 49. BD*( 1) I 1 - F 3 4.99 0.58 0.050 11. LP ( 3) F 2 / 50. BD*( 1) I 1 - F 4 1.51 0.49 0.025 13. LP ( 2) F 3 / 48. BD*( 1) I 1 - F 2 4.71 1.31 0.074 13. LP ( 2) F 3 / 50. BD*( 1) I 1 - F 4 1.08 1.22 0.034 14. LP ( 3) F 3 / 48. BD*( 1) I 1 - F 2 4.97 0.58 0.050 14. LP ( 3) F 3 / 50. BD*( 1) I 1 - F 4 1.50 0.49 0.025 16. LP ( 2) F 4 / 48. BD*( 1) I 1 - F 2 3.74 1.39 0.068 16. LP ( 2) F 4 / 49. BD*( 1) I 1 - F 3 3.74 1.39 0.068 17. LP ( 3) F 4 / 48. BD*( 1) I 1 - F 2 2.42 0.60 0.036 17. LP ( 3) F 4 / 49. BD*( 1) I 1 - F 3 2.42 0.60 0.036 48. BD*( 1) I 1 - F 2 / 18. RY*( 1) I 1 2.97 0.25 0.079 48. BD*( 1) I 1 - F 2 / 19. RY*( 2) I 1 20.17 9.07 1.248 48. BD*( 1) I 1 - F 2 / 21. RY*( 1) F 2 1.85 1.41 0.148 48. BD*( 1) I 1 - F 2 / 39. RY*( 1) F 4 2.47 1.37 0.170 49. BD*( 1) I 1 - F 3 / 18. RY*( 1) I 1 2.71 0.25 0.075 49. BD*( 1) I 1 - F 3 / 19. RY*( 2) I 1 20.16 9.07 1.248 49. BD*( 1) I 1 - F 3 / 30. RY*( 1) F 3 1.85 1.41 0.149 49. BD*( 1) I 1 - F 3 / 39. RY*( 1) F 4 2.48 1.37 0.170 50. BD*( 1) I 1 - F 4 / 19. RY*( 2) I 1 3.22 9.17 0.560 50. BD*( 1) I 1 - F 4 / 48. BD*( 1) I 1 - F 2 112.64 0.09 0.223 50. BD*( 1) I 1 - F 4 / 49. BD*( 1) I 1 - F 3 113.22 0.09 0.223 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3I) 1. BD ( 1) I 1 - F 2 1.87397 -0.54304 49(g),50(g),19(g),48(g) 39(v) 2. BD ( 1) I 1 - F 3 1.87389 -0.54228 48(g),50(g),19(g),49(g) 39(v) 3. BD ( 1) I 1 - F 4 1.86652 -0.61137 49(g),48(g),19(g),50(g) 39(g) 4. CR ( 1) F 2 1.99999 -24.49376 49(v) 5. CR ( 1) F 3 1.99999 -24.49365 48(v) 6. CR ( 1) F 4 1.99998 -24.52965 49(v),48(v) 7. LP ( 1) I 1 1.99931 -0.36590 8. LP ( 2) I 1 1.99753 -0.71527 50(g),21(v),30(v) 9. LP ( 1) F 2 1.99989 -0.38070 10. LP ( 2) F 2 1.99970 -1.12978 49(v),50(v) 11. LP ( 3) F 2 1.94327 -0.39850 49(v),50(v) 12. LP ( 1) F 3 1.99989 -0.38042 13. LP ( 2) F 3 1.99970 -1.12970 48(v),50(v) 14. LP ( 3) F 3 1.94331 -0.39824 48(v),50(v) 15. LP ( 1) F 4 1.99998 -0.42379 16. LP ( 2) F 4 1.99977 -1.20468 49(v),48(v) 17. LP ( 3) F 4 1.96823 -0.42045 49(v),48(v) 18. RY*( 1) I 1 0.00350 0.43080 19. RY*( 2) I 1 0.00068 9.25497 20. RY*( 3) I 1 0.00016 0.33141 21. RY*( 1) F 2 0.00219 1.59534 22. RY*( 2) F 2 0.00034 1.26152 23. RY*( 3) F 2 0.00022 1.42071 24. RY*( 4) F 2 0.00007 1.78801 25. RY*( 5) F 2 0.00004 1.64293 26. RY*( 6) F 2 0.00002 1.58287 27. RY*( 7) F 2 0.00000 1.85075 28. RY*( 8) F 2 0.00000 1.68485 29. RY*( 9) F 2 0.00000 1.70284 30. RY*( 1) F 3 0.00219 1.59540 31. RY*( 2) F 3 0.00034 1.26170 32. RY*( 3) F 3 0.00022 1.42079 33. RY*( 4) F 3 0.00006 1.78787 34. RY*( 5) F 3 0.00004 1.64295 35. RY*( 6) F 3 0.00002 1.58337 36. RY*( 7) F 3 0.00000 1.85100 37. RY*( 8) F 3 0.00000 1.68523 38. RY*( 9) F 3 0.00000 1.70335 39. RY*( 1) F 4 0.00153 1.55495 40. RY*( 2) F 4 0.00085 1.24544 41. RY*( 3) F 4 0.00027 1.44935 42. RY*( 4) F 4 0.00008 1.73157 43. RY*( 5) F 4 0.00007 1.84662 44. RY*( 6) F 4 0.00001 1.81943 45. RY*( 7) F 4 0.00000 1.47233 46. RY*( 8) F 4 0.00001 1.26915 47. RY*( 9) F 4 0.00000 1.83567 48. BD*( 1) I 1 - F 2 0.18637 0.18308 49(g),50(g),19(g),18(g) 39(v),21(g) 49. BD*( 1) I 1 - F 3 0.18643 0.18253 48(g),50(g),19(g),18(g) 39(v),30(g) 50. BD*( 1) I 1 - F 4 0.14936 0.08995 49(g),48(g),19(g) ------------------------------- Total Lewis 79.46491 ( 99.3311%) Valence non-Lewis 0.52216 ( 0.6527%) Rydberg non-Lewis 0.01293 ( 0.0162%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 137 LenP2D= 772. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -48.1132 -37.5728 -0.0011 -0.0010 -0.0009 28.4965 Low frequencies --- 189.3792 212.5641 306.1239 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 189.3789 212.5639 306.1212 Red. masses -- 22.2450 22.3597 19.6252 Frc consts -- 0.4701 0.5952 1.0836 IR Inten -- 21.5476 21.7995 5.8186 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.17 0.00 0.18 0.00 0.08 0.00 0.00 2 9 0.00 0.00 -0.68 0.15 -0.67 0.00 0.15 -0.38 0.00 3 9 0.00 0.00 -0.68 -0.15 -0.67 0.00 0.15 0.38 0.00 4 9 0.00 0.00 0.20 0.00 0.16 0.00 -0.81 0.00 0.00 4 5 6 A' A' A' Frequencies -- 530.2385 557.0580 601.4914 Red. masses -- 18.9998 23.6565 21.4234 Frc consts -- 3.1473 4.3252 4.5666 IR Inten -- 0.2234 150.9196 22.4008 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.15 0.00 2 9 0.67 0.12 0.00 -0.70 -0.11 0.00 -0.17 -0.02 0.00 3 9 -0.69 0.13 0.00 -0.67 0.11 0.00 0.16 -0.02 0.00 4 9 0.00 -0.24 0.00 -0.02 0.01 0.00 0.00 -0.96 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 183.89561 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 209.57065 502.12333 711.69398 X 1.00000 0.00064 0.00000 Y -0.00064 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41329 0.17250 0.12170 Rotational constants (GHZ): 8.61161 3.59422 2.53584 Zero-point vibrational energy 14336.4 (Joules/Mol) 3.42647 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.47 305.83 440.44 762.89 801.48 (Kelvin) 865.41 Zero-point correction= 0.005460 (Hartree/Particle) Thermal correction to Energy= 0.010371 Thermal correction to Enthalpy= 0.011316 Thermal correction to Gibbs Free Energy= -0.024108 Sum of electronic and zero-point Energies= -310.740739 Sum of electronic and thermal Energies= -310.735828 Sum of electronic and thermal Enthalpies= -310.734884 Sum of electronic and thermal Free Energies= -310.770307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.508 14.636 74.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.534 Rotational 0.889 2.981 25.818 Vibrational 4.731 8.674 7.202 Vibration 1 0.633 1.854 2.234 Vibration 2 0.644 1.822 2.022 Vibration 3 0.697 1.662 1.383 Vibration 4 0.885 1.183 0.587 Vibration 5 0.913 1.124 0.530 Vibration 6 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.122671D+12 11.088742 25.532773 Total V=0 0.398438D+14 13.600361 31.315988 Vib (Bot) 0.127752D-01 -1.893633 -4.360252 Vib (Bot) 1 0.105706D+01 0.024101 0.055494 Vib (Bot) 2 0.933419D+00 -0.029923 -0.068901 Vib (Bot) 3 0.619090D+00 -0.208246 -0.479505 Vib (Bot) 4 0.301550D+00 -0.520641 -1.198819 Vib (Bot) 5 0.279805D+00 -0.553145 -1.273663 Vib (Bot) 6 0.247868D+00 -0.605779 -1.394858 Vib (V=0) 0.414940D+01 0.617985 1.422963 Vib (V=0) 1 0.166935D+01 0.222548 0.512435 Vib (V=0) 2 0.155890D+01 0.192818 0.443981 Vib (V=0) 3 0.129578D+01 0.112533 0.259116 Vib (V=0) 4 0.108389D+01 0.034987 0.080560 Vib (V=0) 5 0.107297D+01 0.030586 0.070427 Vib (V=0) 6 0.105807D+01 0.024513 0.056444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.980194D+08 7.991312 18.400676 Rotational 0.979633D+05 4.991063 11.492348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000285629 -0.000053902 0.000000000 2 9 -0.000032466 -0.000015358 0.000000000 3 9 -0.000233473 0.000045384 0.000000000 4 9 -0.000019690 0.000023877 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285629 RMS 0.000109280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.36241 Y1 0.00009 0.26968 Z1 0.00000 0.00000 0.02800 X2 -0.16499 -0.03421 0.00000 0.18443 Y2 -0.04000 -0.02667 0.00000 0.02470 0.02706 Z2 0.00000 0.00000 -0.01731 0.00000 0.00000 X3 -0.16426 0.03420 0.00000 -0.01416 -0.00493 Y3 0.03999 -0.02677 0.00000 0.00494 0.00400 Z3 0.00000 0.00000 -0.01739 0.00000 0.00000 X4 -0.03317 -0.00008 0.00000 -0.00528 0.02023 Y4 -0.00008 -0.21624 0.00000 0.00456 -0.00439 Z4 0.00000 0.00000 0.00670 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00968 X3 0.00000 0.18374 Y3 0.00000 -0.02472 0.02716 Z3 0.01073 0.00000 0.00000 0.00975 X4 0.00000 -0.00532 -0.02021 0.00000 0.04377 Y4 0.00000 -0.00455 -0.00439 0.00000 0.00006 Z4 -0.00310 0.00000 0.00000 -0.00309 0.00000 Y4 Z4 Y4 0.22502 Z4 0.00000 -0.00051 ITU= 0 Eigenvalues --- 0.04932 0.04996 0.07229 0.20215 0.47158 Eigenvalues --- 0.52474 Angle between quadratic step and forces= 26.14 degrees. ClnCor: largest displacement from symmetrization is 9.76D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 3. TrRot= -0.000018 0.000001 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00029 0.00000 0.00057 0.00055 0.00055 Y1 0.52040 -0.00005 0.00000 -0.00003 -0.00003 0.52037 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.63469 -0.00003 0.00000 0.00028 0.00026 -3.63443 Y2 -0.01068 -0.00002 0.00000 -0.00007 -0.00008 -0.01076 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.63577 -0.00023 0.00000 -0.00073 -0.00075 3.63502 Y3 -0.01428 0.00005 0.00000 0.00004 0.00005 -0.01423 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.00108 -0.00002 0.00000 -0.00004 -0.00005 -0.00113 Y4 -3.03961 0.00002 0.00000 0.00006 0.00006 -3.03955 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.653172D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP48|Freq|RB3LYP|Gen|F3I1|YTW08|08-Feb-2011|0||# freq b 3lyp/gen geom=connectivity gfinput pseudo=cards pop=(full,nbo)||Title Card Required||0,1|I,0.,0.275383,0.|F,-1.923394,-0.005653,0.|F,1.92396 5,-0.007556,0.|F,-0.000572,-1.608492,0.||Version=IA32W-G09RevB.01|Stat e=1-A'|HF=-310.7461996|RMSD=4.651e-009|RMSF=1.093e-004|ZeroPoint=0.005 4604|Thermal=0.0103714|Dipole=-0.0013298,1.105884,0.|DipoleDeriv=2.396 2889,-0.0003857,0.,0.0001987,1.3306959,0.,0.,0.,1.0139633,-1.0002981,0 .0296668,0.,-0.1888731,-0.4075037,0.,0.,0.,-0.4133619,-0.9995648,-0.02 91388,0.,0.1889381,-0.4078168,0.,0.,0.,-0.4136611,-0.3964259,-0.000142 3,0.,-0.0002637,-0.5153754,0.,0.,0.,-0.1869403|Polar=38.0182092,-0.011 5123,22.8201006,0.,0.,7.5917613|PG=CS [SG(F3I1)]|NImag=0||0.36241342,0 .00009118,0.26967532,0.,0.,0.02799546,-0.16498587,-0.03420673,0.,0.184 42831,-0.04000224,-0.02666854,0.,0.02470385,0.02706283,0.,0.,-0.017308 89,0.,0.,0.00967870,-0.16425764,0.03419574,0.,-0.01416134,-0.00492885, 0.,0.18373677,0.03998762,-0.02677062,0.,0.00494314,0.00399995,0.,-0.02 471931,0.02715922,0.,0.,-0.01738657,0.,0.,0.01072854,0.,0.,0.00974790, -0.03316990,-0.00008018,0.,-0.00528110,0.02022724,0.,-0.00531779,-0.02 021145,0.,0.04376879,-0.00007655,-0.21623616,0.,0.00455974,-0.00439424 ,0.,-0.00454758,-0.00438855,0.,0.00006439,0.22501895,0.,0.,0.00669999, 0.,0.,-0.00309835,0.,0.,-0.00308987,0.,0.,-0.00051177||-0.00028563,0.0 0005390,0.,0.00003247,0.00001536,0.,0.00023347,-0.00004538,0.,0.000019 69,-0.00002388,0.|||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 04:47:19 2011.