Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 916. 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. 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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 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 23-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------- LWL_f2_OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -5.37634 1.07527 0. F -6.66634 1.07527 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 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 -5.376344 1.075269 0.000000 2 9 0 -6.666344 1.075269 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 0.645000 2 9 0 0.000000 0.000000 -0.645000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 31.9705914 31.9705914 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 33.2274061208 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= 7.45D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -199.486565144 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0049 ********************************************************************** 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) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.78919 -24.78909 -1.40441 -1.05895 -0.61015 Alpha occ. eigenvalues -- -0.55066 -0.55066 -0.37068 -0.37068 Alpha virt. eigenvalues -- -0.03449 0.83717 0.93271 1.08030 1.08030 Alpha virt. eigenvalues -- 1.21108 1.24543 1.24543 1.54746 1.54746 Alpha virt. eigenvalues -- 1.65105 1.65106 1.65939 1.97369 1.97370 Alpha virt. eigenvalues -- 2.32747 2.57592 2.57592 3.31954 3.35064 Alpha virt. eigenvalues -- 4.05906 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.78919 -24.78909 -1.40441 -1.05895 -0.61015 1 1 F 1S 0.70225 0.70227 -0.15554 -0.17396 -0.05471 2 2S 0.01446 0.01420 0.35945 0.39834 0.09179 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 -0.00093 -0.00037 -0.12296 0.06836 0.46029 6 3S 0.00897 0.00888 0.26315 0.42495 0.25108 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 0.00024 0.00124 -0.04711 0.02159 0.25747 10 4XX -0.00525 -0.00523 0.00498 0.00673 -0.00506 11 4YY -0.00525 -0.00523 0.00498 0.00673 -0.00506 12 4ZZ -0.00526 -0.00611 0.04105 0.00450 -0.04283 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70225 -0.70227 -0.15554 0.17396 -0.05471 17 2S 0.01446 -0.01420 0.35945 -0.39834 0.09179 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 0.00093 -0.00037 0.12296 0.06836 -0.46029 21 3S 0.00897 -0.00888 0.26315 -0.42495 0.25108 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 -0.00024 0.00124 0.04711 0.02159 -0.25747 25 4XX -0.00525 0.00523 0.00498 -0.00673 -0.00506 26 4YY -0.00525 0.00523 0.00498 -0.00673 -0.00506 27 4ZZ -0.00526 0.00611 0.04105 -0.00450 -0.04283 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 -- -0.55066 -0.55066 -0.37068 -0.37068 -0.03449 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.05670 2 2S 0.00000 0.00000 0.00000 0.00000 -0.17695 3 2PX 0.00000 0.46130 0.00000 0.51936 0.00000 4 2PY 0.46130 0.00000 0.51936 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55262 6 3S 0.00000 0.00000 0.00000 0.00000 -0.27907 7 3PX 0.00000 0.29581 0.00000 0.35355 0.00000 8 3PY 0.29581 0.00000 0.35355 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.52423 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.02046 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.02046 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00028 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02352 0.00000 0.00242 0.00000 15 4YZ -0.02352 0.00000 0.00242 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.05670 17 2S 0.00000 0.00000 0.00000 0.00000 0.17695 18 2PX 0.00000 0.46130 0.00000 -0.51936 0.00000 19 2PY 0.46130 0.00000 -0.51936 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55262 21 3S 0.00000 0.00000 0.00000 0.00000 0.27907 22 3PX 0.00000 0.29581 0.00000 -0.35355 0.00000 23 3PY 0.29581 0.00000 -0.35355 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.52423 25 4XX 0.00000 0.00000 0.00000 0.00000 0.02046 26 4YY 0.00000 0.00000 0.00000 0.00000 0.02046 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02352 0.00000 0.00242 0.00000 30 4YZ 0.02352 0.00000 0.00242 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83717 0.93271 1.08030 1.08030 1.21108 1 1 F 1S -0.06166 -0.02476 0.00000 0.00000 0.00954 2 2S -1.26616 -0.69395 0.00000 0.00000 -0.00510 3 2PX 0.00000 0.00000 0.67233 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.67233 0.00000 5 2PZ -0.08773 -0.47842 0.00000 0.00000 -0.54869 6 3S 2.29953 0.92064 0.00000 0.00000 0.11268 7 3PX 0.00000 0.00000 -0.64002 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.64002 0.00000 9 3PZ 0.07998 1.06872 0.00000 0.00000 0.66453 10 4XX -0.53961 -0.27440 0.00000 0.00000 -0.12834 11 4YY -0.53961 -0.27440 0.00000 0.00000 -0.12834 12 4ZZ -0.66501 -0.60088 0.00000 0.00000 0.28730 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00222 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 16 2 F 1S -0.06166 0.02476 0.00000 0.00000 0.00954 17 2S -1.26616 0.69395 0.00000 0.00000 -0.00510 18 2PX 0.00000 0.00000 0.67233 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.67233 0.00000 20 2PZ 0.08773 -0.47842 0.00000 0.00000 0.54869 21 3S 2.29953 -0.92064 0.00000 0.00000 0.11268 22 3PX 0.00000 0.00000 -0.64002 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.64002 0.00000 24 3PZ -0.07998 1.06872 0.00000 0.00000 -0.66453 25 4XX -0.53961 0.27440 0.00000 0.00000 -0.12834 26 4YY -0.53961 0.27440 0.00000 0.00000 -0.12834 27 4ZZ -0.66501 0.60088 0.00000 0.00000 0.28730 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00222 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00222 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTG)-- Eigenvalues -- 1.24543 1.24543 1.54746 1.54746 1.65105 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 -0.63307 0.00000 0.01162 0.00000 0.00000 4 2PY 0.00000 -0.63307 0.00000 0.01162 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 0.91073 0.00000 0.13008 0.00000 0.00000 8 3PY 0.00000 0.91073 0.00000 0.13008 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.58579 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.58579 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08337 0.00000 0.61970 0.00000 0.00000 15 4YZ 0.00000 0.08337 0.00000 0.61970 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 0.63307 0.00000 0.01162 0.00000 0.00000 19 2PY 0.00000 0.63307 0.00000 0.01162 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 -0.91073 0.00000 0.13008 0.00000 0.00000 23 3PY 0.00000 -0.91073 0.00000 0.13008 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.58579 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.58579 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08337 0.00000 -0.61970 0.00000 0.00000 30 4YZ 0.00000 0.08337 0.00000 -0.61970 0.00000 21 22 23 24 25 (DLTG)-- (SGU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.65106 1.65939 1.97369 1.97370 2.32747 1 1 F 1S 0.00000 -0.07993 0.00000 0.00000 -0.01233 2 2S 0.00000 -1.28721 0.00000 0.00000 0.50601 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 0.33871 0.00000 0.00000 -0.48214 6 3S 0.00000 3.29244 0.00000 0.00000 -0.43435 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 -1.40245 0.00000 0.00000 0.35833 10 4XX 0.00000 -0.34643 0.64294 0.00000 0.41657 11 4YY 0.00000 -0.34643 -0.64294 0.00000 0.41657 12 4ZZ 0.00000 -0.64813 0.00000 0.00000 -0.49506 13 4XY 0.67641 0.00000 0.00000 0.74240 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 0.07993 0.00000 0.00000 -0.01233 17 2S 0.00000 1.28721 0.00000 0.00000 0.50601 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 0.33871 0.00000 0.00000 0.48214 21 3S 0.00000 -3.29244 0.00000 0.00000 -0.43435 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 -1.40245 0.00000 0.00000 -0.35833 25 4XX 0.00000 0.34643 -0.64294 0.00000 0.41657 26 4YY 0.00000 0.34643 0.64294 0.00000 0.41657 27 4ZZ 0.00000 0.64813 0.00000 0.00000 -0.49506 28 4XY 0.67641 0.00000 0.00000 -0.74240 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 -- 2.57592 2.57592 3.31954 3.35064 4.05906 1 1 F 1S 0.00000 0.00000 -0.35546 -0.09606 -0.46965 2 2S 0.00000 0.00000 -0.43331 0.62600 -1.76475 3 2PX 0.12965 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.12965 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.04166 0.14604 0.14144 6 3S 0.00000 0.00000 3.00445 -1.37066 7.58492 7 3PX -0.50076 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.50076 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.09945 1.99170 -2.38800 10 4XX 0.00000 0.00000 -1.43096 0.04047 -2.19052 11 4YY 0.00000 0.00000 -1.43096 0.04047 -2.19052 12 4ZZ 0.00000 0.00000 -1.13206 -1.83049 -0.80239 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.95159 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.95159 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35546 0.09606 0.46965 17 2S 0.00000 0.00000 -0.43331 -0.62600 1.76475 18 2PX -0.12965 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.12965 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.04166 0.14604 0.14144 21 3S 0.00000 0.00000 3.00445 1.37066 -7.58492 22 3PX 0.50076 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.50076 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.09945 1.99170 -2.38800 25 4XX 0.00000 0.00000 -1.43096 -0.04047 2.19052 26 4YY 0.00000 0.00000 -1.43096 -0.04047 2.19052 27 4ZZ 0.00000 0.00000 -1.13206 1.83049 0.80239 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.95159 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.95159 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08758 2 2S -0.22020 0.59343 3 2PX 0.00000 0.00000 0.96506 4 2PY 0.00000 0.00000 0.00000 0.96506 5 2PZ -0.03773 0.05053 0.00000 0.00000 0.46331 6 3S -0.23211 0.57434 0.00000 0.00000 0.22450 7 3PX 0.00000 0.00000 0.64016 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.64016 0.00000 9 3PZ -0.01896 0.03064 0.00000 0.00000 0.25156 10 4XX -0.01805 0.00771 0.00000 0.00000 -0.00495 11 4YY -0.01805 0.00771 0.00000 0.00000 -0.00495 12 4ZZ -0.02563 0.02491 0.00000 0.00000 -0.04889 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01918 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01918 0.00000 16 2 F 1S -0.00620 0.01709 0.00000 0.00000 0.01089 17 2S 0.01709 -0.04208 0.00000 0.00000 -0.05837 18 2PX 0.00000 0.00000 -0.11388 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.11388 0.00000 20 2PZ -0.01089 0.05837 0.00000 0.00000 -0.44462 21 3S 0.03863 -0.10327 0.00000 0.00000 0.10832 22 3PX 0.00000 0.00000 -0.09433 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.09433 0.00000 24 3PZ 0.00741 0.00383 0.00000 0.00000 -0.24566 25 4XX 0.00132 -0.00271 0.00000 0.00000 -0.00679 26 4YY 0.00132 -0.00271 0.00000 0.00000 -0.00679 27 4ZZ -0.00532 0.01808 0.00000 0.00000 -0.05013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02421 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02421 0.00000 6 7 8 9 10 6 3S 0.62607 7 3PX 0.00000 0.42501 8 3PY 0.00000 0.00000 0.42501 9 3PZ 0.12287 0.00000 0.00000 0.13796 10 4XX 0.00561 0.00000 0.00000 -0.00280 0.00030 11 4YY 0.00561 0.00000 0.00000 -0.00280 0.00030 12 4ZZ 0.00373 0.00000 0.00000 -0.02575 0.00102 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01220 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01220 0.00000 0.00000 16 2 F 1S 0.03863 0.00000 0.00000 -0.00741 0.00132 17 2S -0.10327 0.00000 0.00000 -0.00383 -0.00271 18 2PX 0.00000 -0.09433 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.09433 0.00000 0.00000 20 2PZ -0.10832 0.00000 0.00000 -0.24566 0.00679 21 3S -0.09658 0.00000 0.00000 0.08614 -0.00564 22 3PX 0.00000 -0.07499 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.07499 0.00000 0.00000 24 3PZ -0.08614 0.00000 0.00000 -0.13609 0.00335 25 4XX -0.00564 0.00000 0.00000 -0.00335 0.00001 26 4YY -0.00564 0.00000 0.00000 -0.00335 0.00001 27 4ZZ -0.00371 0.00000 0.00000 -0.02610 0.00077 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01562 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01562 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00102 0.00721 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 F 1S 0.00132 -0.00532 0.00000 0.00000 0.00000 17 2S -0.00271 0.01808 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02421 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02421 20 2PZ 0.00679 0.05013 0.00000 0.00000 0.00000 21 3S -0.00564 -0.00371 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01562 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01562 24 3PZ 0.00335 0.02610 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00077 0.00000 0.00000 0.00000 26 4YY 0.00001 0.00077 0.00000 0.00000 0.00000 27 4ZZ 0.00077 0.00698 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 -0.00109 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00109 16 17 18 19 20 16 2 F 1S 2.08758 17 2S -0.22020 0.59343 18 2PX 0.00000 0.00000 0.96506 19 2PY 0.00000 0.00000 0.00000 0.96506 20 2PZ 0.03773 -0.05053 0.00000 0.00000 0.46331 21 3S -0.23211 0.57434 0.00000 0.00000 -0.22450 22 3PX 0.00000 0.00000 0.64016 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.64016 0.00000 24 3PZ 0.01896 -0.03064 0.00000 0.00000 0.25156 25 4XX -0.01805 0.00771 0.00000 0.00000 0.00495 26 4YY -0.01805 0.00771 0.00000 0.00000 0.00495 27 4ZZ -0.02563 0.02491 0.00000 0.00000 0.04889 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01918 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01918 0.00000 21 22 23 24 25 21 3S 0.62607 22 3PX 0.00000 0.42501 23 3PY 0.00000 0.00000 0.42501 24 3PZ -0.12287 0.00000 0.00000 0.13796 25 4XX 0.00561 0.00000 0.00000 0.00280 0.00030 26 4YY 0.00561 0.00000 0.00000 0.00280 0.00030 27 4ZZ 0.00373 0.00000 0.00000 0.02575 0.00102 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01220 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01220 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00030 27 4ZZ 0.00102 0.00721 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00112 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08758 2 2S -0.05380 0.59343 3 2PX 0.00000 0.00000 0.96506 4 2PY 0.00000 0.00000 0.00000 0.96506 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46331 6 3S -0.03984 0.43851 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31977 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31977 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12566 10 4XX -0.00042 0.00345 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00345 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.01115 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00001 0.00000 0.00000 -0.00001 17 2S 0.00001 -0.00097 0.00000 0.00000 0.00251 18 2PX 0.00000 0.00000 -0.00117 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00117 0.00000 20 2PZ -0.00001 0.00251 0.00000 0.00000 0.03303 21 3S 0.00085 -0.01504 0.00000 0.00000 -0.01419 22 3PX 0.00000 0.00000 -0.00847 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00847 0.00000 24 3PZ 0.00046 0.00127 0.00000 0.00000 0.05345 25 4XX 0.00000 -0.00006 0.00000 0.00000 0.00022 26 4YY 0.00000 -0.00006 0.00000 0.00000 0.00022 27 4ZZ -0.00018 0.00441 0.00000 0.00000 0.01387 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00246 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00246 0.00000 6 7 8 9 10 6 3S 0.62607 7 3PX 0.00000 0.42501 8 3PY 0.00000 0.00000 0.42501 9 3PZ 0.00000 0.00000 0.00000 0.13796 10 4XX 0.00398 0.00000 0.00000 0.00000 0.00030 11 4YY 0.00398 0.00000 0.00000 0.00000 0.00010 12 4ZZ 0.00264 0.00000 0.00000 0.00000 0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00085 0.00000 0.00000 0.00046 0.00000 17 2S -0.01504 0.00000 0.00000 0.00127 -0.00006 18 2PX 0.00000 -0.00847 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00847 0.00000 0.00000 20 2PZ -0.01419 0.00000 0.00000 0.05345 0.00022 21 3S -0.03332 0.00000 0.00000 -0.04335 -0.00092 22 3PX 0.00000 -0.02587 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02587 0.00000 0.00000 24 3PZ -0.04335 0.00000 0.00000 0.05298 0.00110 25 4XX -0.00092 0.00000 0.00000 0.00110 0.00000 26 4YY -0.00092 0.00000 0.00000 0.00110 0.00000 27 4ZZ -0.00140 0.00000 0.00000 0.01218 0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00398 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00398 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00030 12 4ZZ 0.00034 0.00721 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 F 1S 0.00000 -0.00018 0.00000 0.00000 0.00000 17 2S -0.00006 0.00441 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00246 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00246 20 2PZ 0.00022 0.01387 0.00000 0.00000 0.00000 21 3S -0.00092 -0.00140 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00398 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00398 24 3PZ 0.00110 0.01218 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00014 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00014 0.00000 0.00000 0.00000 27 4ZZ 0.00014 0.00348 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 0.00038 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 17 18 19 20 16 2 F 1S 2.08758 17 2S -0.05380 0.59343 18 2PX 0.00000 0.00000 0.96506 19 2PY 0.00000 0.00000 0.00000 0.96506 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.46331 21 3S -0.03984 0.43851 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31977 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31977 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12566 25 4XX -0.00042 0.00345 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00345 0.00000 0.00000 0.00000 27 4ZZ -0.00059 0.01115 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 0.62607 22 3PX 0.00000 0.42501 23 3PY 0.00000 0.00000 0.42501 24 3PZ 0.00000 0.00000 0.00000 0.13796 25 4XX 0.00398 0.00000 0.00000 0.00000 0.00030 26 4YY 0.00398 0.00000 0.00000 0.00000 0.00010 27 4ZZ 0.00264 0.00000 0.00000 0.00000 0.00034 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00030 27 4ZZ 0.00034 0.00721 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00112 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 Gross orbital populations: 1 1 1 F 1S 1.99363 2 2S 0.98826 3 2PX 1.27765 4 2PY 1.27765 5 2PZ 0.67807 6 3S 0.92704 7 3PX 0.71441 8 3PY 0.71441 9 3PZ 0.34280 10 4XX 0.00824 11 4YY 0.00824 12 4ZZ 0.05372 13 4XY 0.00000 14 4XZ 0.00794 15 4YZ 0.00794 16 2 F 1S 1.99363 17 2S 0.98826 18 2PX 1.27765 19 2PY 1.27765 20 2PZ 0.67807 21 3S 0.92704 22 3PX 0.71441 23 3PY 0.71441 24 3PZ 0.34280 25 4XX 0.00824 26 4YY 0.00824 27 4ZZ 0.05372 28 4XY 0.00000 29 4XZ 0.00794 30 4YZ 0.00794 Condensed to atoms (all electrons): 1 2 1 F 8.974697 0.025303 2 F 0.025303 8.974697 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): = 46.7805 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= -9.1565 YY= -9.1565 ZZ= -8.6398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1722 YY= -0.1722 ZZ= 0.3444 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= -4.7049 YYYY= -4.7049 ZZZZ= -24.1925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5683 XXZZ= -5.3966 YYZZ= -5.3966 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322740612077D+01 E-N=-5.428627643168D+02 KE= 1.985063080611D+02 Symmetry AG KE= 8.817939069793D+01 Symmetry B1G KE= 1.620964284986D-34 Symmetry B2G KE= 7.554284742996D+00 Symmetry B3G KE= 7.554284742996D+00 Symmetry AU KE= 2.924114912884D-34 Symmetry B1U KE= 8.306419081821D+01 Symmetry B2U KE= 6.077078529508D+00 Symmetry B3U KE= 6.077078529508D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.789190 37.086803 2 (SGU)--O -24.789090 37.090339 3 (SGG)--O -1.404406 3.587513 4 (SGU)--O -1.058951 4.441756 5 (SGG)--O -0.610148 3.415379 6 (PIU)--O -0.550659 3.038539 7 (PIU)--O -0.550659 3.038539 8 (PIG)--O -0.370682 3.777142 9 (PIG)--O -0.370682 3.777142 10 (SGU)--V -0.034491 4.798459 11 (SGG)--V 0.837168 2.168934 12 (SGU)--V 0.932713 3.255593 13 (PIU)--V 1.080305 4.706255 14 (PIU)--V 1.080305 4.706255 15 (SGG)--V 1.211081 3.708909 16 (PIG)--V 1.245429 4.314165 17 (PIG)--V 1.245429 4.314165 18 (PIU)--V 1.547460 2.620934 19 (PIU)--V 1.547460 2.620934 20 (DLTG)--V 1.651055 2.638475 21 (DLTG)--V 1.651056 2.638475 22 (SGU)--V 1.659386 3.414735 23 (DLTU)--V 1.973695 2.994580 24 (DLTU)--V 1.973696 2.994580 25 (SGG)--V 2.327470 5.210707 26 (PIG)--V 2.575917 3.772769 27 (PIG)--V 2.575917 3.772769 28 (SGG)--V 3.319542 10.163547 29 (SGU)--V 3.350642 6.204808 30 (SGU)--V 4.059055 10.284719 Total kinetic energy from orbitals= 1.985063080611D+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: LWL_f2_OPT 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 -24.66651 2 F 1 S Val( 2S) 1.92120 -1.25822 3 F 1 S Ryd( 3S) 0.00397 1.51556 4 F 1 S Ryd( 4S) 0.00000 3.38824 5 F 1 px Val( 2p) 1.99846 -0.45909 6 F 1 px Ryd( 3p) 0.00034 1.19864 7 F 1 py Val( 2p) 1.99846 -0.45909 8 F 1 py Ryd( 3p) 0.00034 1.19864 9 F 1 pz Val( 2p) 1.06927 -0.40145 10 F 1 pz Ryd( 3p) 0.00142 1.54450 11 F 1 dxy Ryd( 3d) 0.00000 1.81238 12 F 1 dxz Ryd( 3d) 0.00120 2.02434 13 F 1 dyz Ryd( 3d) 0.00120 2.02434 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81237 15 F 1 dz2 Ryd( 3d) 0.00415 2.38328 16 F 2 S Cor( 1S) 1.99999 -24.66651 17 F 2 S Val( 2S) 1.92120 -1.25822 18 F 2 S Ryd( 3S) 0.00397 1.51556 19 F 2 S Ryd( 4S) 0.00000 3.38824 20 F 2 px Val( 2p) 1.99846 -0.45909 21 F 2 px Ryd( 3p) 0.00034 1.19864 22 F 2 py Val( 2p) 1.99846 -0.45909 23 F 2 py Ryd( 3p) 0.00034 1.19864 24 F 2 pz Val( 2p) 1.06927 -0.40145 25 F 2 pz Ryd( 3p) 0.00142 1.54450 26 F 2 dxy Ryd( 3d) 0.00000 1.81238 27 F 2 dxz Ryd( 3d) 0.00120 2.02434 28 F 2 dyz Ryd( 3d) 0.00120 2.02434 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81237 30 F 2 dz2 Ryd( 3d) 0.00415 2.38328 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.98739 0.01263 9.00000 F 2 0.00000 1.99999 6.98739 0.01263 9.00000 ======================================================================= * Total * 0.00000 3.99997 13.97477 0.02525 18.00000 Natural Population -------------------------------------------------------- Core 3.99997 ( 99.9994% of 4) Valence 13.97477 ( 99.8198% of 14) Natural Minimal Basis 17.97475 ( 99.8597% of 18) Natural Rydberg Basis 0.02525 ( 0.1403% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.92)2p( 5.07)3d( 0.01) F 2 [core]2S( 1.92)2p( 5.07)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 17.99728 0.00272 2 1 0 6 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99997 ( 99.999% of 4) Valence Lewis 13.99730 ( 99.981% of 14) ================== ============================ Total Lewis 17.99728 ( 99.985% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00272 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.00272 ( 0.015% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 8.16%)p11.21( 91.43%)d 0.05( 0.41%) 0.0000 -0.2789 0.0616 0.0001 0.0000 0.0000 0.0000 0.0000 0.9555 -0.0375 0.0000 0.0000 0.0000 0.0000 -0.0640 ( 50.00%) 0.7071* F 2 s( 8.16%)p11.21( 91.43%)d 0.05( 0.41%) 0.0000 -0.2789 0.0616 0.0001 0.0000 0.0000 0.0000 0.0000 -0.9555 0.0375 0.0000 0.0000 0.0000 0.0000 -0.0640 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.2796 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0014 5. (1.99936) LP ( 2) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0000 6. (1.99936) LP ( 3) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2796 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0014 8. (1.99936) LP ( 2) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.0000 0.0000 0.0000 9. (1.99936) LP ( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0000 0.0000 0.0000 0.0000 0.0193 0.0000 0.0000 10. (0.00064) RY*( 1) F 1 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 0.0116 0.5320 0.0000 0.0000 0.0000 0.0000 0.0000 0.8467 0.0000 0.0000 0.0000 11. (0.00064) RY*( 2) F 1 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.5320 0.0000 0.0000 0.0000 0.0000 0.8467 0.0000 0.0000 12. (0.00008) RY*( 3) F 1 s( 21.91%)p 0.39( 8.57%)d 3.17( 69.52%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 71.73%)d 0.39( 28.27%) 14. (0.00001) RY*( 5) F 1 s( 1.93%)p47.48( 91.48%)d 3.42( 6.60%) 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( 77.39%)p 0.01( 0.70%)d 0.28( 21.91%) 17. (0.00000) RY*( 8) F 1 s( 98.43%)p 0.00( 0.00%)d 0.02( 1.57%) 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( 71.73%)d 0.39( 28.27%) 20. (0.00064) RY*( 1) F 2 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5320 0.0000 0.0000 0.0000 0.0000 0.0000 0.8467 0.0000 0.0000 0.0000 21. (0.00064) RY*( 2) F 2 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5320 0.0000 0.0000 0.0000 0.0000 0.8467 0.0000 0.0000 22. (0.00008) RY*( 3) F 2 s( 21.91%)p 0.39( 8.57%)d 3.17( 69.52%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 71.73%)d 0.39( 28.27%) 24. (0.00001) RY*( 5) F 2 s( 1.93%)p47.48( 91.48%)d 3.42( 6.60%) 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( 77.39%)p 0.01( 0.70%)d 0.28( 21.91%) 27. (0.00000) RY*( 8) F 2 s( 98.43%)p 0.00( 0.00%)d 0.02( 1.57%) 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( 71.73%)d 0.39( 28.27%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 8.16%)p11.21( 91.43%)d 0.05( 0.41%) ( 50.00%) -0.7071* F 2 s( 8.16%)p11.21( 91.43%)d 0.05( 0.41%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 2) F 1 / 20. RY*( 1) F 2 0.85 2.13 0.038 6. LP ( 3) F 1 / 21. RY*( 2) F 2 0.85 2.13 0.038 8. LP ( 2) F 2 / 10. RY*( 1) F 1 0.85 2.13 0.038 9. LP ( 3) F 2 / 11. RY*( 2) F 1 0.85 2.13 0.038 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 -0.92125 2. CR ( 1) F 1 1.99999 -24.66651 3. CR ( 1) F 2 1.99999 -24.66651 4. LP ( 1) F 1 1.99993 -1.19844 5. LP ( 2) F 1 1.99936 -0.45999 20(v) 6. LP ( 3) F 1 1.99936 -0.45999 21(v) 7. LP ( 1) F 2 1.99993 -1.19844 8. LP ( 2) F 2 1.99936 -0.45999 10(v) 9. LP ( 3) F 2 1.99936 -0.45999 11(v) 10. RY*( 1) F 1 0.00064 1.66712 11. RY*( 2) F 1 0.00064 1.66712 12. RY*( 3) F 1 0.00008 2.97724 13. RY*( 4) F 1 0.00000 1.55676 14. RY*( 5) F 1 0.00001 1.24337 15. RY*( 6) F 1 0.00000 1.81238 16. RY*( 7) F 1 0.00000 1.24869 17. RY*( 8) F 1 0.00000 3.35117 18. RY*( 9) F 1 0.00000 1.81237 19. RY*( 10) F 1 0.00000 1.55676 20. RY*( 1) F 2 0.00064 1.66712 21. RY*( 2) F 2 0.00064 1.66712 22. RY*( 3) F 2 0.00008 2.97724 23. RY*( 4) F 2 0.00000 1.55676 24. RY*( 5) F 2 0.00001 1.24337 25. RY*( 6) F 2 0.00000 1.81238 26. RY*( 7) F 2 0.00000 1.24869 27. RY*( 8) F 2 0.00000 3.35117 28. RY*( 9) F 2 0.00000 1.81237 29. RY*( 10) F 2 0.00000 1.55676 30. BD*( 1) F 1 - F 2 0.00000 0.02100 ------------------------------- Total Lewis 17.99728 ( 99.9849%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00272 ( 0.0151%) ------------------------------- 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 0.122481947 0.000000000 0.000000000 2 9 -0.122481947 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.122481947 RMS 0.070714985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122481947 RMS 0.122481947 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.70049 ITU= 0 Eigenvalues --- 0.70049 RFO step: Lambda=-2.07987504D-02 EMin= 7.00486279D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12007433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.12248 0.00000 0.16981 0.16981 2.60756 Item Value Threshold Converged? Maximum Force 0.122482 0.000450 NO RMS Force 0.122482 0.000300 NO Maximum Displacement 0.084905 0.001800 NO RMS Displacement 0.120074 0.001200 NO Predicted change in Energy=-1.069925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -5.331414 1.075269 0.000000 2 9 0 -6.711274 1.075269 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 0.689930 2 9 0 0.000000 0.000000 -0.689930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.9421652 27.9421652 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 31.0635533124 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= 9.33D-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\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -199.497845117 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.019067193 0.000000000 0.000000000 2 9 -0.019067193 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019067193 RMS 0.011008449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019067193 RMS 0.019067193 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= -1.13D-02 DEPred=-1.07D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0943D-01 Trust test= 1.05D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.60900 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.60900 RFO step: Lambda= 0.00000000D+00 EMin= 6.09000068D-01 Quartic linear search produced a step of 0.26263. Iteration 1 RMS(Cart)= 0.03153556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60756 0.01907 0.04460 0.00000 0.04460 2.65216 Item Value Threshold Converged? Maximum Force 0.019067 0.000450 NO RMS Force 0.019067 0.000300 NO Maximum Displacement 0.022299 0.001800 NO RMS Displacement 0.031536 0.001200 NO Predicted change in Energy=-2.447136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -5.319614 1.075269 0.000000 2 9 0 -6.723074 1.075269 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 0.701730 2 9 0 0.000000 0.000000 -0.701730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0103289 27.0103289 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 30.5411960572 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= 9.85D-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\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -199.498252032 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000370360 0.000000000 0.000000000 2 9 0.000370360 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370360 RMS 0.000213828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000370360 RMS 0.000370360 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.07D-04 DEPred=-2.45D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 8.4853D-01 1.3379D-01 Trust test= 1.66D+00 RLast= 4.46D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.43584 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.43584 RFO step: Lambda= 0.00000000D+00 EMin= 4.35839027D-01 Quartic linear search produced a step of -0.02042. Iteration 1 RMS(Cart)= 0.00064409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65216 -0.00037 -0.00091 0.00000 -0.00091 2.65124 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000370 0.000300 NO Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-1.565456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -5.319855 1.075269 0.000000 2 9 0 -6.722833 1.075269 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288917 27.0288917 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 30.5516889693 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\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=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. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000194 0.000000000 0.000000000 2 9 -0.000000194 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000194 RMS 0.000000112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000194 RMS 0.000000194 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 DE= -1.69D-07 DEPred=-1.57D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.11D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.43584 ITU= 0 1 Eigenvalues --- 0.43584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.71209746D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99948 0.00052 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.305514D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -5.319855 1.075269 0.000000 2 9 0 -6.722833 1.075269 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288917 27.0288917 ********************************************************************** 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 -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04276 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 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 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 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 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 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 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 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 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 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 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 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 -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 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 -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 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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 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03205 -0.04713 0.00000 0.00000 0.44523 21 3S -0.23041 0.57622 0.00000 0.00000 -0.17533 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 0.03976 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01458 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01458 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ -0.10003 0.00000 0.00000 0.14884 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 0.01117 0.00000 0.00000 0.02252 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 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 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 0.12823 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 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 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 0.05075 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 0.00875 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 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 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 0.00792 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 -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 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 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 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 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 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 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 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 0.12823 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 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 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 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 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): = 51.5949 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 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= -27.4824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055168896931D+01 E-N=-5.373731816783D+02 KE= 1.982000187003D+02 Symmetry AG KE= 8.804414663004D+01 Symmetry B1G KE= 9.528209411387D-35 Symmetry B2G KE= 7.415383652767D+00 Symmetry B3G KE= 7.415383652767D+00 Symmetry AU KE= 1.569947931035D-34 Symmetry B1U KE= 8.303460607613D+01 Symmetry B2U KE= 6.145249344289D+00 Symmetry B3U KE= 6.145249344289D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336512 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314967 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126905 4.524154 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654709 14 (PIU)--V 1.062415 4.654709 15 (SGG)--V 1.238097 3.967971 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693033 2.672468 23 (DLTU)--V 1.933810 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042757 4.717855 26 (PIG)--V 2.444177 3.665486 27 (PIG)--V 2.444177 3.665486 28 (SGG)--V 3.301741 9.969940 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937462 9.868731 Total kinetic energy from orbitals= 1.982000187003D+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: LWL_f2_OPT 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 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% 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 13.99888 ( 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%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 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( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -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( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 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( 98.99%)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( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 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( 98.99%)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( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 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 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 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 -1.21922 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 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58021 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58021 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- 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-150|FOpt|RB3LYP|6-31G(d,p)|F2|WL1316|23-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||LWL_f2_OPT||0,1|F,-5.3198548151,1.0752688,0.| F,-6.7228330249,1.0752688,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF= -199.4982522|RMSD=5.048e-009|RMSF=1.121e-007|Dipole=0.,0.,0.|Quadrupol e=0.4214557,-0.2107279,-0.2107279,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 11:01:38 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\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk" ---------- LWL_f2_OPT ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-5.3198548151,1.0752688,0. F,0,-6.7228330249,1.0752688,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 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 -5.319855 1.075269 0.000000 2 9 0 -6.722833 1.075269 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 0.701489 2 9 0 0.000000 0.000000 -0.701489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0288917 27.0288917 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 30.5516889693 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\wl1316\Desktop\1styearlab\LWL_F2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=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. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.07D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.30D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.58D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.79D-10 5.45D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.91D-14 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.27 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 -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 Alpha occ. eigenvalues -- -0.52329 -0.52329 -0.39193 -0.39193 Alpha virt. eigenvalues -- -0.12691 0.83923 0.96482 1.06241 1.06241 Alpha virt. eigenvalues -- 1.23810 1.24085 1.24085 1.54021 1.54021 Alpha virt. eigenvalues -- 1.60442 1.69303 1.69303 1.93381 1.93381 Alpha virt. eigenvalues -- 2.04276 2.44418 2.44418 3.30174 3.45591 Alpha virt. eigenvalues -- 3.93746 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79731 -24.79724 -1.33651 -1.09051 -0.58750 1 1 F 1S 0.70227 0.70229 -0.15827 -0.17460 -0.04636 2 2S 0.01427 0.01436 0.36460 0.39976 0.08165 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 -0.09299 0.04987 0.45987 6 3S 0.00891 0.00879 0.29281 0.41109 0.20527 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 -0.03923 0.01499 0.26955 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03398 0.00823 -0.03726 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 -0.04636 17 2S 0.01427 -0.01436 0.36460 -0.39976 0.08165 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 0.09299 0.04987 -0.45987 21 3S 0.00891 -0.00879 0.29281 -0.41109 0.20527 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 0.03923 0.01499 -0.26955 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03398 -0.00823 -0.03726 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 -- -0.52329 -0.52329 -0.39193 -0.39193 -0.12691 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04430 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14651 3 2PX 0.46435 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46435 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16226 7 3PX 0.30496 0.00000 0.34187 0.00000 0.00000 8 3PY 0.00000 0.30496 0.00000 0.34187 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 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 -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04430 17 2S 0.00000 0.00000 0.00000 0.00000 0.14651 18 2PX 0.46435 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46435 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54787 21 3S 0.00000 0.00000 0.00000 0.00000 0.16226 22 3PX 0.30496 0.00000 -0.34187 0.00000 0.00000 23 3PY 0.00000 0.30496 0.00000 -0.34187 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44886 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 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96482 1.06241 1.06241 1.23810 1 1 F 1S -0.06026 -0.03385 0.00000 0.00000 0.00858 2 2S -1.27692 -0.83906 0.00000 0.00000 0.04865 3 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 5 2PZ -0.07761 -0.47218 0.00000 0.00000 -0.58049 6 3S 2.33543 1.44621 0.00000 0.00000 0.00420 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 0.11319 0.76016 0.00000 0.00000 0.64861 10 4XX -0.54968 -0.35017 0.00000 0.00000 -0.10418 11 4YY -0.54968 -0.35017 0.00000 0.00000 -0.10418 12 4ZZ -0.66403 -0.53044 0.00000 0.00000 0.31892 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04770 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04770 0.00000 16 2 F 1S -0.06026 0.03385 0.00000 0.00000 0.00858 17 2S -1.27692 0.83906 0.00000 0.00000 0.04865 18 2PX 0.00000 0.00000 0.66521 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66521 0.00000 20 2PZ 0.07761 -0.47218 0.00000 0.00000 0.58049 21 3S 2.33543 -1.44621 0.00000 0.00000 0.00420 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 -0.11319 0.76016 0.00000 0.00000 -0.64861 25 4XX -0.54968 0.35017 0.00000 0.00000 -0.10418 26 4YY -0.54968 0.35017 0.00000 0.00000 -0.10418 27 4ZZ -0.66403 0.53044 0.00000 0.00000 0.31892 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04770 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04770 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24085 1.24085 1.54021 1.54021 1.60442 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07356 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13963 3 2PX -0.63333 0.00000 -0.06223 0.00000 0.00000 4 2PY 0.00000 -0.63333 0.00000 -0.06223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 6 3S 0.00000 0.00000 0.00000 0.00000 2.72466 7 3PX 0.86945 0.00000 0.17311 0.00000 0.00000 8 3PY 0.00000 0.86945 0.00000 0.17311 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29443 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29443 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67263 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10297 0.00000 0.63249 0.00000 0.00000 15 4YZ 0.00000 0.10297 0.00000 0.63249 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 1.13963 18 2PX 0.63333 0.00000 -0.06223 0.00000 0.00000 19 2PY 0.00000 0.63333 0.00000 -0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36904 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72466 22 3PX -0.86945 0.00000 0.17311 0.00000 0.00000 23 3PY 0.00000 -0.86945 0.00000 0.17311 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17811 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29443 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29443 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67263 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10297 0.00000 -0.63249 0.00000 0.00000 30 4YZ 0.00000 0.10297 0.00000 -0.63249 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69303 1.69303 1.93381 1.93381 2.04276 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03400 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 0.42088 6 3S 0.00000 0.00000 0.00000 0.00000 0.19892 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 -0.28002 10 4XX 0.59476 0.00000 0.63165 0.00000 -0.31261 11 4YY -0.59476 0.00000 -0.63165 0.00000 -0.31261 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53775 13 4XY 0.00000 0.68677 0.00000 0.72937 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 0.03400 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36227 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 -0.42088 21 3S 0.00000 0.00000 0.00000 0.00000 0.19892 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 0.28002 25 4XX 0.59476 0.00000 -0.63165 0.00000 -0.31261 26 4YY -0.59476 0.00000 0.63165 0.00000 -0.31261 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53775 28 4XY 0.00000 0.68677 0.00000 -0.72937 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 -- 2.44418 2.44418 3.30174 3.45591 3.93746 1 1 F 1S 0.00000 0.00000 -0.35031 0.11386 -0.44536 2 2S 0.00000 0.00000 -0.42836 -0.60712 -1.62750 3 2PX 0.15226 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06223 0.04095 0.20940 6 3S 0.00000 0.00000 2.99168 0.63407 6.56530 7 3PX -0.41195 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41195 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07646 -1.54261 -1.91198 10 4XX 0.00000 0.00000 -1.42358 0.03606 -2.08663 11 4YY 0.00000 0.00000 -1.42358 0.03606 -2.08663 12 4ZZ 0.00000 0.00000 -1.12665 1.64595 -0.82558 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.86849 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86849 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.35031 -0.11386 0.44536 17 2S 0.00000 0.00000 -0.42836 0.60712 1.62750 18 2PX -0.15226 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06223 0.04095 0.20940 21 3S 0.00000 0.00000 2.99168 -0.63407 -6.56530 22 3PX 0.41195 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41195 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07646 -1.54261 -1.91198 25 4XX 0.00000 0.00000 -1.42358 -0.03606 2.08663 26 4YY 0.00000 0.00000 -1.42358 -0.03606 2.08663 27 4ZZ 0.00000 0.00000 -1.12665 -1.64595 0.82558 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86849 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86849 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.22236 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ -0.03205 0.04713 0.00000 0.00000 0.44523 6 3S -0.23041 0.57622 0.00000 0.00000 0.17533 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 -0.03976 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01458 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01458 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00383 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03259 18 2PX 0.00000 0.00000 -0.09785 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09785 0.00000 20 2PZ -0.00383 0.03259 0.00000 0.00000 -0.43528 21 3S 0.03200 -0.08162 0.00000 0.00000 0.09333 22 3PX 0.00000 0.00000 -0.06846 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06846 0.00000 24 3PZ 0.00891 -0.00339 0.00000 0.00000 -0.25372 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 -0.00270 0.01214 0.00000 0.00000 -0.04141 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01927 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01927 0.00000 6 7 8 9 10 6 3S 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.10003 0.00000 0.00000 0.14884 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 0.01117 0.00000 0.00000 -0.02252 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 0.03200 0.00000 0.00000 -0.00891 0.00054 17 2S -0.08162 0.00000 0.00000 0.00339 -0.00152 18 2PX 0.00000 -0.06846 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06846 0.00000 0.00000 20 2PZ -0.09333 0.00000 0.00000 -0.25372 0.00559 21 3S -0.08222 0.00000 0.00000 0.07535 -0.00351 22 3PX 0.00000 -0.04775 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04775 0.00000 0.00000 24 3PZ -0.07535 0.00000 0.00000 -0.14794 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 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00054 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00152 0.01214 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01927 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01927 20 2PZ 0.00559 0.04141 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 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 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 0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08818 17 2S -0.22236 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03205 -0.04713 0.00000 0.00000 0.44523 21 3S -0.23041 0.57622 0.00000 0.00000 -0.17533 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 0.03976 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01458 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01458 0.00000 21 22 23 24 25 21 3S 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ -0.10003 0.00000 0.00000 0.14884 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 0.01117 0.00000 0.00000 0.02252 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 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08818 2 2S -0.05432 0.59963 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 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 0.12823 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 0.01822 21 3S 0.00048 -0.00878 0.00000 0.00000 -0.00973 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 0.05075 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 0.00875 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 0.59405 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14884 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 0.00792 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 -0.00973 0.00000 0.00000 0.05075 0.00011 21 3S -0.02335 0.00000 0.00000 -0.03395 -0.00044 22 3PX 0.00000 -0.01356 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01356 0.00000 0.00000 24 3PZ -0.03395 0.00000 0.00000 0.06376 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01043 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 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00203 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 0.00875 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01043 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 0.59963 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44523 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 0.12823 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 0.59405 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14884 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 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99593 3 2PX 1.27373 4 2PY 1.27373 5 2PZ 0.64241 6 3S 0.93419 7 3PX 0.72152 8 3PY 0.72152 9 3PZ 0.36916 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04736 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99593 18 2PX 1.27373 19 2PY 1.27373 20 2PZ 0.64241 21 3S 0.93419 22 3PX 0.72152 23 3PY 0.72152 24 3PZ 0.36916 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04736 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928522 0.071478 2 F 0.071478 8.928522 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): = 51.5949 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= -9.2342 YY= -9.2342 ZZ= -8.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2834 YY= -0.2834 ZZ= 0.5669 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= -27.4824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5902 XXZZ= -6.0774 YYZZ= -6.0774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.055168896931D+01 E-N=-5.373731816640D+02 KE= 1.982000186856D+02 Symmetry AG KE= 8.804414661805D+01 Symmetry B1G KE= 9.528209355188D-35 Symmetry B2G KE= 7.415383655193D+00 Symmetry B3G KE= 7.415383655193D+00 Symmetry AU KE= 1.569947950954D-34 Symmetry B1U KE= 8.303460607674D+01 Symmetry B2U KE= 6.145249340186D+00 Symmetry B3U KE= 6.145249340186D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797312 37.090221 2 (SGU)--O -24.797241 37.091578 3 (SGG)--O -1.336512 3.616885 4 (SGU)--O -1.090514 4.425725 5 (SGG)--O -0.587500 3.314967 6 (PIU)--O -0.523288 3.072625 7 (PIU)--O -0.523288 3.072625 8 (PIG)--O -0.391926 3.707692 9 (PIG)--O -0.391926 3.707692 10 (SGU)--V -0.126905 4.524154 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654709 14 (PIU)--V 1.062415 4.654709 15 (SGG)--V 1.238097 3.967971 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540214 2.570033 19 (PIU)--V 1.540214 2.570033 20 (SGU)--V 1.604419 3.387863 21 (DLTG)--V 1.693033 2.672468 22 (DLTG)--V 1.693033 2.672468 23 (DLTU)--V 1.933810 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042757 4.717855 26 (PIG)--V 2.444177 3.665486 27 (PIG)--V 2.444177 3.665486 28 (SGG)--V 3.301741 9.969940 29 (SGU)--V 3.455915 6.515324 30 (SGU)--V 3.937462 9.868731 Total kinetic energy from orbitals= 1.982000186856D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.824 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.680 ******************************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: LWL_f2_OPT 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 -24.69725 2 F 1 S Val( 2S) 1.95214 -1.25741 3 F 1 S Ryd( 3S) 0.00211 1.41038 4 F 1 S Ryd( 4S) 0.00000 3.39966 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18885 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18885 9 F 1 pz Val( 2p) 1.04266 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55320 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95421 13 F 1 dyz Ryd( 3d) 0.00065 1.95421 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00241 2.31973 16 F 2 S Cor( 1S) 1.99999 -24.69725 17 F 2 S Val( 2S) 1.95214 -1.25741 18 F 2 S Ryd( 3S) 0.00211 1.41038 19 F 2 S Ryd( 4S) 0.00000 3.39966 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18885 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18885 24 F 2 pz Val( 2p) 1.04266 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55320 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95421 28 F 2 dyz Ryd( 3d) 0.00065 1.95421 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00241 2.31973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99329 0.00671 9.00000 F 2 0.00000 1.99999 6.99329 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98658 0.01343 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98658 ( 99.9042% of 14) Natural Minimal Basis 17.98657 ( 99.9254% of 18) Natural Rydberg Basis 0.01343 ( 0.0746% 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 13.99888 ( 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%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) 0.0000 -0.2175 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 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( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9759 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2180 -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( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d64.94( 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( 98.99%)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( 90.15%)d 0.11( 9.85%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.88%)d 9.13( 90.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3140 0.0000 0.0000 0.0000 0.0000 0.9493 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.29%)p 2.88( 3.70%)d73.94( 95.01%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d64.94( 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( 98.99%)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( 90.15%)d 0.11( 9.85%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.94%)p19.21( 94.83%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.94%)p19.21( 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 -0.77575 2. CR ( 1) F 1 1.99999 -24.69725 3. CR ( 1) F 2 1.99999 -24.69725 4. LP ( 1) F 1 1.99993 -1.21922 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 -1.21922 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 1.81587 11. RY*( 2) F 1 0.00025 1.81587 12. RY*( 3) F 1 0.00007 2.58021 13. RY*( 4) F 1 0.00000 1.32767 14. RY*( 5) F 1 0.00000 1.38530 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32738 17. RY*( 8) F 1 0.00000 3.38452 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32767 20. RY*( 1) F 2 0.00025 1.81587 21. RY*( 2) F 2 0.00025 1.81587 22. RY*( 3) F 2 0.00007 2.58021 23. RY*( 4) F 2 0.00000 1.32767 24. RY*( 5) F 2 0.00000 1.38530 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32738 27. RY*( 8) F 2 0.00000 3.38452 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32767 30. BD*( 1) F 1 - F 2 0.00000 -0.09768 ------------------------------- 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 --- -5.3331 -5.3331 -0.0019 -0.0019 0.0006 1064.5624 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 -- 1064.5624 Red. masses -- 18.9984 Frc consts -- 12.6856 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 66.77082 66.77082 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) 1.29718 Rotational constant (GHZ): 27.028892 Zero-point vibrational energy 6367.5 (Joules/Mol) 1.52187 (Kcal/Mol) Vibrational temperatures: 1531.67 (Kelvin) Zero-point correction= 0.002425 (Hartree/Particle) Thermal correction to Energy= 0.004814 Thermal correction to Enthalpy= 0.005759 Thermal correction to Gibbs Free Energy= -0.017200 Sum of electronic and zero-point Energies= -199.495827 Sum of electronic and thermal Energies= -199.493438 Sum of electronic and thermal Enthalpies= -199.492494 Sum of electronic and thermal Free Energies= -199.515452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.021 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.415 Vibrational 1.540 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.815648D+08 7.911503 18.216908 Total V=0 0.106424D+10 9.027039 20.785525 Vib (Bot) 0.770944D-01 -1.112977 -2.562725 Vib (V=0) 0.100591D+01 0.002559 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114922D+03 2.060404 4.744256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000198 0.000000000 0.000000000 2 9 -0.000000198 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000198 RMS 0.000000114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000198 RMS 0.000000198 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 0.40740 ITU= 0 Eigenvalues --- 0.40740 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65125 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.818641D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|F2|WL1316|23-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||LWL_f2_OPT||0,1|F,-5.3198548151,1.0752688,0.|F,-6.722833024 9,1.0752688,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|R MSD=1.275e-010|RMSF=1.144e-007|ZeroPoint=0.0024253|Thermal=0.0048144|D ipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.|Polar=9.8239156,0.,3.0000449,0.,0.,3.0000449|PG=D*H [C*(F1. F1)]|NImag=0||0.40739981,0.,-0.00001022,0.,0.,-0.00001022,-0.40739981, 0.,0.,0.40739981,0.,0.00001022,0.,0.,-0.00001022,0.,0.,0.00001022,0.,0 .,-0.00001022||-0.00000020,0.,0.,0.00000020,0.,0.|||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 11:01:46 2017.