Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2017 ****************************************** %chk=H:\firstyearlab\xangyF2op1.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; ---------- xangyF2op1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F -3.48441 0.99112 0. F -2.05738 1.08319 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 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 -3.484414 0.991118 0.000000 2 9 0 -2.057381 1.083185 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 0.715000 2 9 0 0.000000 0.000000 -0.715000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.0170475 26.0170475 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 29.9743731794 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.04D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 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) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (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) = -199.497748560 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79897 -24.79890 -1.32365 -1.09697 -0.58214 Alpha occ. eigenvalues -- -0.51802 -0.51802 -0.39610 -0.39610 Alpha virt. eigenvalues -- -0.14465 0.83926 0.96970 1.05799 1.05799 Alpha virt. eigenvalues -- 1.23964 1.23964 1.24283 1.54194 1.54194 Alpha virt. eigenvalues -- 1.59301 1.70216 1.70216 1.92542 1.92542 Alpha virt. eigenvalues -- 1.98290 2.41322 2.41322 3.29755 3.46120 Alpha virt. eigenvalues -- 3.90713 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79897 -24.79890 -1.32365 -1.09697 -0.58214 1 1 F 1S 0.70228 0.70229 -0.15892 -0.17462 -0.04440 2 2S 0.01424 0.01436 0.36572 0.39985 0.07929 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 -0.00059 -0.00038 -0.08667 0.04626 0.45964 6 3S 0.00890 0.00889 0.29904 0.40789 0.19438 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 0.00012 0.00118 -0.03732 0.01395 0.27216 10 4XX -0.00527 -0.00511 0.00546 0.00587 -0.00403 11 4YY -0.00527 -0.00511 0.00546 0.00587 -0.00403 12 4ZZ -0.00503 -0.00628 0.03234 0.00889 -0.03568 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 0.70228 -0.70229 -0.15892 0.17462 -0.04440 17 2S 0.01424 -0.01436 0.36572 -0.39985 0.07929 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 0.00059 -0.00038 0.08667 0.04626 -0.45964 21 3S 0.00890 -0.00889 0.29904 -0.40789 0.19438 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 -0.00012 0.00118 0.03732 0.01395 -0.27216 25 4XX -0.00527 0.00511 0.00546 -0.00587 -0.00403 26 4YY -0.00527 0.00511 0.00546 -0.00587 -0.00403 27 4ZZ -0.00503 0.00628 0.03234 -0.00889 -0.03568 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 -- -0.51802 -0.51802 -0.39610 -0.39610 -0.14465 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04177 2 2S 0.00000 0.00000 0.00000 0.00000 -0.13994 3 2PX 0.00000 0.46518 0.00000 0.51325 0.00000 4 2PY 0.46518 0.00000 0.51325 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54638 6 3S 0.00000 0.00000 0.00000 0.00000 -0.14298 7 3PX 0.00000 0.30670 0.00000 0.33969 0.00000 8 3PY 0.30670 0.00000 0.33969 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.43707 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01935 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01935 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00155 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01710 0.00000 0.00224 0.00000 15 4YZ -0.01710 0.00000 0.00224 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04177 17 2S 0.00000 0.00000 0.00000 0.00000 0.13994 18 2PX 0.00000 0.46518 0.00000 -0.51325 0.00000 19 2PY 0.46518 0.00000 -0.51325 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54638 21 3S 0.00000 0.00000 0.00000 0.00000 0.14298 22 3PX 0.00000 0.30670 0.00000 -0.33969 0.00000 23 3PY 0.30670 0.00000 -0.33969 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.43707 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01935 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01935 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00155 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01710 0.00000 0.00224 0.00000 30 4YZ 0.01710 0.00000 0.00224 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.83926 0.96970 1.05799 1.05799 1.23964 1 1 F 1S -0.05984 -0.03581 0.00000 0.00000 0.00000 2 2S -1.27879 -0.86860 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.66281 0.00000 -0.63360 4 2PY 0.00000 0.00000 0.00000 0.66281 0.00000 5 2PZ -0.07457 -0.46801 0.00000 0.00000 0.00000 6 3S 2.34243 1.53603 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.63920 0.00000 0.86156 8 3PY 0.00000 0.00000 0.00000 -0.63920 0.00000 9 3PZ 0.11854 0.70651 0.00000 0.00000 0.00000 10 4XX -0.55170 -0.36524 0.00000 0.00000 0.00000 11 4YY -0.55170 -0.36524 0.00000 0.00000 0.00000 12 4ZZ -0.66362 -0.51892 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.05697 0.00000 0.10605 15 4YZ 0.00000 0.00000 0.00000 0.05697 0.00000 16 2 F 1S -0.05984 0.03581 0.00000 0.00000 0.00000 17 2S -1.27879 0.86860 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.66281 0.00000 0.63360 19 2PY 0.00000 0.00000 0.00000 0.66281 0.00000 20 2PZ 0.07457 -0.46801 0.00000 0.00000 0.00000 21 3S 2.34243 -1.53603 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.63920 0.00000 -0.86156 23 3PY 0.00000 0.00000 0.00000 -0.63920 0.00000 24 3PZ -0.11854 0.70651 0.00000 0.00000 0.00000 25 4XX -0.55170 0.36524 0.00000 0.00000 0.00000 26 4YY -0.55170 0.36524 0.00000 0.00000 0.00000 27 4ZZ -0.66362 0.51892 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.05697 0.00000 0.10605 30 4YZ 0.00000 0.00000 0.00000 -0.05697 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.23964 1.24283 1.54194 1.54194 1.59301 1 1 F 1S 0.00000 0.00779 0.00000 0.00000 -0.07201 2 2S 0.00000 0.05880 0.00000 0.00000 -1.10894 3 2PX 0.00000 0.00000 0.00000 -0.07501 0.00000 4 2PY -0.63360 0.00000 -0.07501 0.00000 0.00000 5 2PZ 0.00000 -0.58940 0.00000 0.00000 0.37505 6 3S 0.00000 -0.01412 0.00000 0.00000 2.61647 7 3PX 0.00000 0.00000 0.00000 0.17971 0.00000 8 3PY 0.86156 0.00000 0.17971 0.00000 0.00000 9 3PZ 0.00000 0.64682 0.00000 0.00000 -1.13797 10 4XX 0.00000 -0.09892 0.00000 0.00000 -0.28339 11 4YY 0.00000 -0.09892 0.00000 0.00000 -0.28339 12 4ZZ 0.00000 0.32046 0.00000 0.00000 -0.67394 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.63547 0.00000 15 4YZ 0.10605 0.00000 0.63547 0.00000 0.00000 16 2 F 1S 0.00000 0.00779 0.00000 0.00000 0.07201 17 2S 0.00000 0.05880 0.00000 0.00000 1.10894 18 2PX 0.00000 0.00000 0.00000 -0.07501 0.00000 19 2PY 0.63360 0.00000 -0.07501 0.00000 0.00000 20 2PZ 0.00000 0.58940 0.00000 0.00000 0.37505 21 3S 0.00000 -0.01412 0.00000 0.00000 -2.61647 22 3PX 0.00000 0.00000 0.00000 0.17971 0.00000 23 3PY -0.86156 0.00000 0.17971 0.00000 0.00000 24 3PZ 0.00000 -0.64682 0.00000 0.00000 -1.13797 25 4XX 0.00000 -0.09892 0.00000 0.00000 0.28339 26 4YY 0.00000 -0.09892 0.00000 0.00000 0.28339 27 4ZZ 0.00000 0.32046 0.00000 0.00000 0.67394 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.63547 0.00000 30 4YZ 0.10605 0.00000 -0.63547 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.70216 1.70216 1.92542 1.92542 1.98290 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03746 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33118 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 0.40303 6 3S 0.00000 0.00000 0.00000 0.00000 0.14982 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 -0.26166 10 4XX 0.59651 0.00000 0.62957 0.00000 -0.29411 11 4YY -0.59651 0.00000 -0.62957 0.00000 -0.29411 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.55159 13 4XY 0.00000 0.68879 0.00000 0.72696 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 0.03746 17 2S 0.00000 0.00000 0.00000 0.00000 -0.33118 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 -0.40303 21 3S 0.00000 0.00000 0.00000 0.00000 0.14982 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 0.26166 25 4XX 0.59651 0.00000 -0.62957 0.00000 -0.29411 26 4YY -0.59651 0.00000 0.62957 0.00000 -0.29411 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.55159 28 4XY 0.00000 0.68879 0.00000 -0.72696 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 -- 2.41322 2.41322 3.29755 3.46120 3.90713 1 1 F 1S 0.00000 0.00000 -0.34908 0.10976 -0.44192 2 2S 0.00000 0.00000 -0.42482 -0.62128 -1.57884 3 2PX 0.15497 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.15497 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06490 0.07859 0.22016 6 3S 0.00000 0.00000 2.98759 0.60693 6.34506 7 3PX -0.39397 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.39397 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07057 -1.47718 -1.77957 10 4XX 0.00000 0.00000 -1.42005 0.01505 -2.06210 11 4YY 0.00000 0.00000 -1.42005 0.01505 -2.06210 12 4ZZ 0.00000 0.00000 -1.12862 1.58338 -0.86675 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.85250 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.85250 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 -0.34908 -0.10976 0.44192 17 2S 0.00000 0.00000 -0.42482 0.62128 1.57884 18 2PX -0.15497 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.15497 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06490 0.07859 0.22016 21 3S 0.00000 0.00000 2.98759 -0.60693 -6.34506 22 3PX 0.39397 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.39397 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07057 -1.47718 -1.77957 25 4XX 0.00000 0.00000 -1.42005 -0.01505 2.06210 26 4YY 0.00000 0.00000 -1.42005 -0.01505 2.06210 27 4ZZ 0.00000 0.00000 -1.12862 -1.58338 0.86675 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.85250 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.85250 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08827 2 2S -0.22276 0.60066 3 2PX 0.00000 0.00000 0.95964 4 2PY 0.00000 0.00000 0.00000 0.95964 5 2PZ -0.03078 0.04646 0.00000 0.00000 0.44184 6 3S -0.22978 0.57625 0.00000 0.00000 0.16458 7 3PX 0.00000 0.00000 0.63404 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63404 0.00000 9 3PZ -0.01535 0.02706 0.00000 0.00000 0.25795 10 4XX -0.01801 0.00775 0.00000 0.00000 -0.00410 11 4YY -0.01801 0.00775 0.00000 0.00000 -0.00410 12 4ZZ -0.02610 0.02478 0.00000 0.00000 -0.03757 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01361 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01361 0.00000 16 2 F 1S -0.00657 0.01620 0.00000 0.00000 0.00260 17 2S 0.01620 -0.03969 0.00000 0.00000 -0.02751 18 2PX 0.00000 0.00000 -0.09407 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09407 0.00000 20 2PZ -0.00260 0.02751 0.00000 0.00000 -0.43328 21 3S 0.03017 -0.07664 0.00000 0.00000 0.08911 22 3PX 0.00000 0.00000 -0.06335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06335 0.00000 24 3PZ 0.00892 -0.00468 0.00000 0.00000 -0.25537 25 4XX 0.00045 -0.00135 0.00000 0.00000 -0.00519 26 4YY 0.00045 -0.00135 0.00000 0.00000 -0.00519 27 4ZZ -0.00226 0.01092 0.00000 0.00000 -0.03923 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01821 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01821 0.00000 6 7 8 9 10 6 3S 0.58748 7 3PX 0.00000 0.41892 8 3PY 0.00000 0.00000 0.41892 9 3PZ 0.09489 0.00000 0.00000 0.15132 10 4XX 0.00630 0.00000 0.00000 -0.00245 0.00027 11 4YY 0.00630 0.00000 0.00000 -0.00245 0.00027 12 4ZZ 0.01252 0.00000 0.00000 -0.02160 0.00086 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00897 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00897 0.00000 0.00000 16 2 F 1S 0.03017 0.00000 0.00000 -0.00892 0.00045 17 2S -0.07664 0.00000 0.00000 0.00468 -0.00135 18 2PX 0.00000 -0.06335 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06335 0.00000 0.00000 20 2PZ -0.08911 0.00000 0.00000 -0.25537 0.00519 21 3S -0.07834 0.00000 0.00000 0.07209 -0.00310 22 3PX 0.00000 -0.04265 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04265 0.00000 0.00000 24 3PZ -0.07209 0.00000 0.00000 -0.15054 0.00275 25 4XX -0.00310 0.00000 0.00000 -0.00275 0.00003 26 4YY -0.00310 0.00000 0.00000 -0.00275 0.00003 27 4ZZ -0.00176 0.00000 0.00000 -0.02207 0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01201 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01201 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00086 0.00492 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 16 2 F 1S 0.00045 -0.00226 0.00000 0.00000 0.00000 17 2S -0.00135 0.01092 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01821 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01821 20 2PZ 0.00519 0.03923 0.00000 0.00000 0.00000 21 3S -0.00310 -0.00176 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01201 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01201 24 3PZ 0.00275 0.02207 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00052 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00052 0.00000 0.00000 0.00000 27 4ZZ 0.00052 0.00445 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00057 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00057 16 17 18 19 20 16 2 F 1S 2.08827 17 2S -0.22276 0.60066 18 2PX 0.00000 0.00000 0.95964 19 2PY 0.00000 0.00000 0.00000 0.95964 20 2PZ 0.03078 -0.04646 0.00000 0.00000 0.44184 21 3S -0.22978 0.57625 0.00000 0.00000 -0.16458 22 3PX 0.00000 0.00000 0.63404 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63404 0.00000 24 3PZ 0.01535 -0.02706 0.00000 0.00000 0.25795 25 4XX -0.01801 0.00775 0.00000 0.00000 0.00410 26 4YY -0.01801 0.00775 0.00000 0.00000 0.00410 27 4ZZ -0.02610 0.02478 0.00000 0.00000 0.03757 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01361 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01361 0.00000 21 22 23 24 25 21 3S 0.58748 22 3PX 0.00000 0.41892 23 3PY 0.00000 0.00000 0.41892 24 3PZ -0.09489 0.00000 0.00000 0.15132 25 4XX 0.00630 0.00000 0.00000 0.00245 0.00027 26 4YY 0.00630 0.00000 0.00000 0.00245 0.00027 27 4ZZ 0.01252 0.00000 0.00000 0.02160 0.00086 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00897 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00897 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00027 27 4ZZ 0.00086 0.00492 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08827 2 2S -0.05442 0.60066 3 2PX 0.00000 0.00000 0.95964 4 2PY 0.00000 0.00000 0.00000 0.95964 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44184 6 3S -0.03944 0.43998 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31671 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31671 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12885 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 0.01109 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 -0.00037 0.00000 0.00000 0.00052 18 2PX 0.00000 0.00000 -0.00038 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00038 0.00000 20 2PZ 0.00000 0.00052 0.00000 0.00000 0.01565 21 3S 0.00041 -0.00763 0.00000 0.00000 -0.00875 22 3PX 0.00000 0.00000 -0.00385 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00385 0.00000 24 3PZ 0.00038 -0.00118 0.00000 0.00000 0.04964 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00009 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00009 27 4ZZ -0.00003 0.00165 0.00000 0.00000 0.00768 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00102 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00102 0.00000 6 7 8 9 10 6 3S 0.58748 7 3PX 0.00000 0.41892 8 3PY 0.00000 0.00000 0.41892 9 3PZ 0.00000 0.00000 0.00000 0.15132 10 4XX 0.00447 0.00000 0.00000 0.00000 0.00027 11 4YY 0.00447 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00887 0.00000 0.00000 0.00000 0.00029 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 0.00041 0.00000 0.00000 0.00038 0.00000 17 2S -0.00763 0.00000 0.00000 -0.00118 -0.00002 18 2PX 0.00000 -0.00385 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00385 0.00000 0.00000 20 2PZ -0.00875 0.00000 0.00000 0.04964 0.00009 21 3S -0.02119 0.00000 0.00000 -0.03153 -0.00036 22 3PX 0.00000 -0.01153 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01153 0.00000 0.00000 24 3PZ -0.03153 0.00000 0.00000 0.06577 0.00072 25 4XX -0.00036 0.00000 0.00000 0.00072 0.00000 26 4YY -0.00036 0.00000 0.00000 0.00072 0.00000 27 4ZZ -0.00054 0.00000 0.00000 0.00988 0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00242 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00242 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00027 12 4ZZ 0.00029 0.00492 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 16 2 F 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 17 2S -0.00002 0.00165 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00102 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00102 20 2PZ 0.00009 0.00768 0.00000 0.00000 0.00000 21 3S -0.00036 -0.00054 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00242 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00242 24 3PZ 0.00072 0.00988 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 27 4ZZ 0.00006 0.00203 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 0.00015 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 16 17 18 19 20 16 2 F 1S 2.08827 17 2S -0.05442 0.60066 18 2PX 0.00000 0.00000 0.95964 19 2PY 0.00000 0.00000 0.00000 0.95964 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44184 21 3S -0.03944 0.43998 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31671 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31671 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12885 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 0.01109 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 0.58748 22 3PX 0.00000 0.41892 23 3PY 0.00000 0.00000 0.41892 24 3PZ 0.00000 0.00000 0.00000 0.15132 25 4XX 0.00447 0.00000 0.00000 0.00000 0.00027 26 4YY 0.00447 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00887 0.00000 0.00000 0.00000 0.00029 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 0.00027 27 4ZZ 0.00029 0.00492 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 Gross orbital populations: 1 1 1 F 1S 1.99373 2 2S 0.99720 3 2PX 1.27314 4 2PY 1.27314 5 2PZ 0.63562 6 3S 0.93588 7 3PX 0.72268 8 3PY 0.72268 9 3PZ 0.37458 10 4XX 0.00866 11 4YY 0.00866 12 4ZZ 0.04567 13 4XY 0.00000 14 4XZ 0.00418 15 4YZ 0.00418 16 2 F 1S 1.99373 17 2S 0.99720 18 2PX 1.27314 19 2PY 1.27314 20 2PZ 0.63562 21 3S 0.93588 22 3PX 0.72268 23 3PY 0.72268 24 3PZ 0.37458 25 4XX 0.00866 26 4YY 0.00866 27 4ZZ 0.04567 28 4XY 0.00000 29 4XZ 0.00418 30 4YZ 0.00418 Condensed to atoms (all electrons): 1 2 1 F 8.920231 0.079769 2 F 0.079769 8.920231 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): = 52.8048 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= -9.2491 YY= -9.2491 ZZ= -8.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3075 YY= -0.3075 ZZ= 0.6150 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= -4.7833 YYYY= -4.7833 ZZZZ= -28.3133 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5944 XXZZ= -6.2495 YYZZ= -6.2495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.997437317937D+01 E-N=-5.361893891992D+02 KE= 1.981438213321D+02 Symmetry AG KE= 8.802485715388D+01 Symmetry B1G KE= 2.388545357858D-34 Symmetry B2G KE= 7.385303877774D+00 Symmetry B3G KE= 7.385303877774D+00 Symmetry AU KE= 3.278808902131D-34 Symmetry B1U KE= 8.301999647214D+01 Symmetry B2U KE= 6.164179975261D+00 Symmetry B3U KE= 6.164179975261D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.798965 37.091029 2 (SGU)--O -24.798902 37.091533 3 (SGG)--O -1.323654 3.629678 4 (SGU)--O -1.096968 4.418465 5 (SGG)--O -0.582143 3.291722 6 (PIU)--O -0.518016 3.082090 7 (PIU)--O -0.518016 3.082090 8 (PIG)--O -0.396104 3.692652 9 (PIG)--O -0.396104 3.692652 10 (SGU)--V -0.144650 4.466262 11 (SGG)--V 0.839261 2.182499 12 (SGU)--V 0.969702 3.324162 13 (PIU)--V 1.057988 4.632279 14 (PIU)--V 1.057988 4.632279 15 (PIG)--V 1.239641 4.327948 16 (PIG)--V 1.239641 4.327948 17 (SGG)--V 1.242828 4.044113 18 (PIU)--V 1.541945 2.571646 19 (PIU)--V 1.541945 2.571646 20 (SGU)--V 1.593013 3.385616 21 (DLTG)--V 1.702157 2.680530 22 (DLTG)--V 1.702158 2.680530 23 (DLTU)--V 1.925422 2.933078 24 (DLTU)--V 1.925423 2.933078 25 (SGG)--V 1.982904 4.573215 26 (PIG)--V 2.413225 3.636166 27 (PIG)--V 2.413225 3.636166 28 (SGG)--V 3.297551 9.932658 29 (SGU)--V 3.461199 6.486263 30 (SGU)--V 3.907127 9.892405 Total kinetic energy from orbitals= 1.981438213321D+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: xangyF2op1 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) 2.00000 -24.70422 2 F 1 S Val( 2S) 1.95767 -1.25578 3 F 1 S Ryd( 3S) 0.00179 1.38497 4 F 1 S Ryd( 4S) 0.00000 3.40064 5 F 1 px Val( 2p) 1.99936 -0.45641 6 F 1 px Ryd( 3p) 0.00008 1.18616 7 F 1 py Val( 2p) 1.99936 -0.45641 8 F 1 py Ryd( 3p) 0.00008 1.18616 9 F 1 pz Val( 2p) 1.03788 -0.40468 10 F 1 pz Ryd( 3p) 0.00057 1.55120 11 F 1 dxy Ryd( 3d) 0.00000 1.81379 12 F 1 dxz Ryd( 3d) 0.00056 1.93959 13 F 1 dyz Ryd( 3d) 0.00056 1.93959 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81379 15 F 1 dz2 Ryd( 3d) 0.00209 2.30201 16 F 2 S Cor( 1S) 2.00000 -24.70422 17 F 2 S Val( 2S) 1.95767 -1.25578 18 F 2 S Ryd( 3S) 0.00179 1.38497 19 F 2 S Ryd( 4S) 0.00000 3.40064 20 F 2 px Val( 2p) 1.99936 -0.45641 21 F 2 px Ryd( 3p) 0.00008 1.18616 22 F 2 py Val( 2p) 1.99936 -0.45641 23 F 2 py Ryd( 3p) 0.00008 1.18616 24 F 2 pz Val( 2p) 1.03788 -0.40468 25 F 2 pz Ryd( 3p) 0.00057 1.55120 26 F 2 dxy Ryd( 3d) 0.00000 1.81379 27 F 2 dxz Ryd( 3d) 0.00056 1.93959 28 F 2 dyz Ryd( 3d) 0.00056 1.93959 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81379 30 F 2 dz2 Ryd( 3d) 0.00209 2.30201 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 2.00000 6.99428 0.00572 9.00000 F 2 0.00000 2.00000 6.99428 0.00572 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98856 0.01145 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 13.98856 ( 99.9183% of 14) Natural Minimal Basis 17.98855 ( 99.9364% of 18) Natural Rydberg Basis 0.01145 ( 0.0636% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.96)2p( 5.04) F 2 [core]2S( 1.96)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 17.99906 0.00094 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99907 ( 99.993% of 14) ================== ============================ Total Lewis 17.99906 ( 99.995% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00094 ( 0.005% of 18) ================== ============================ Total non-Lewis 0.00094 ( 0.005% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.36%)p21.90( 95.44%)d 0.05( 0.20%) 0.0000 -0.2045 0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.9767 -0.0237 0.0000 0.0000 0.0000 0.0000 -0.0447 ( 50.00%) 0.7071* F 2 s( 4.36%)p21.90( 95.44%)d 0.05( 0.20%) 0.0000 -0.2045 0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9767 0.0237 0.0000 0.0000 0.0000 0.0000 -0.0447 2. (2.00000) 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. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) LP ( 1) F 1 s( 95.80%)p 0.04( 4.20%)d 0.00( 0.00%) 0.0000 0.9787 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.2050 0.0010 0.0000 0.0000 0.0000 0.0000 0.0037 5. (1.99980) 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 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0000 6. (1.99980) 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 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0000 7. (1.99994) LP ( 1) F 2 s( 95.80%)p 0.04( 4.20%)d 0.00( 0.00%) 0.0000 0.9787 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2050 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0037 8. (1.99980) 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 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 9. (1.99980) 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 0.0057 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 10. (0.00020) RY*( 1) F 1 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 0.0000 0.0000 0.0000 0.0000 0.0118 0.2436 0.0000 0.0000 0.0000 0.0000 0.0000 0.9698 0.0000 0.0000 0.0000 11. (0.00020) RY*( 2) F 1 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.2436 0.0000 0.0000 0.0000 0.0000 0.9698 0.0000 0.0000 12. (0.00006) RY*( 3) F 1 s( 0.53%)p 6.14( 3.23%)d99.99( 96.24%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 14. (0.00000) RY*( 5) F 1 s( 0.02%)p99.99( 96.94%)d99.99( 3.04%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.66%)p 0.00( 0.19%)d 0.00( 0.15%) 17. (0.00000) RY*( 8) F 1 s( 99.64%)p 0.00( 0.00%)d 0.00( 0.36%) 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( 94.07%)d 0.06( 5.93%) 20. (0.00020) RY*( 1) F 2 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.2436 0.0000 0.0000 0.0000 0.0000 0.0000 0.9698 0.0000 0.0000 0.0000 21. (0.00020) RY*( 2) F 2 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.2436 0.0000 0.0000 0.0000 0.0000 0.9698 0.0000 0.0000 22. (0.00006) RY*( 3) F 2 s( 0.53%)p 6.14( 3.23%)d99.99( 96.24%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 24. (0.00000) RY*( 5) F 2 s( 0.02%)p99.99( 96.94%)d99.99( 3.04%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.66%)p 0.00( 0.19%)d 0.00( 0.15%) 27. (0.00000) RY*( 8) F 2 s( 99.64%)p 0.00( 0.00%)d 0.00( 0.36%) 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( 94.07%)d 0.06( 5.93%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.36%)p21.90( 95.44%)d 0.05( 0.20%) ( 50.00%) -0.7071* F 2 s( 4.36%)p21.90( 95.44%)d 0.05( 0.20%) 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 -0.74837 2. CR ( 1) F 1 2.00000 -24.70422 3. CR ( 1) F 2 2.00000 -24.70422 4. LP ( 1) F 1 1.99994 -1.22174 5. LP ( 2) F 1 1.99980 -0.45683 6. LP ( 3) F 1 1.99980 -0.45683 7. LP ( 1) F 2 1.99994 -1.22174 8. LP ( 2) F 2 1.99980 -0.45683 9. LP ( 3) F 2 1.99980 -0.45683 10. RY*( 1) F 1 0.00020 1.84848 11. RY*( 2) F 1 0.00020 1.84848 12. RY*( 3) F 1 0.00006 2.49809 13. RY*( 4) F 1 0.00000 1.27768 14. RY*( 5) F 1 0.00000 1.40191 15. RY*( 6) F 1 0.00000 1.81379 16. RY*( 7) F 1 0.00000 1.34571 17. RY*( 8) F 1 0.00000 3.38850 18. RY*( 9) F 1 0.00000 1.81379 19. RY*( 10) F 1 0.00000 1.27768 20. RY*( 1) F 2 0.00020 1.84848 21. RY*( 2) F 2 0.00020 1.84848 22. RY*( 3) F 2 0.00006 2.49809 23. RY*( 4) F 2 0.00000 1.27768 24. RY*( 5) F 2 0.00000 1.40191 25. RY*( 6) F 2 0.00000 1.81379 26. RY*( 7) F 2 0.00000 1.34571 27. RY*( 8) F 2 0.00000 3.38850 28. RY*( 9) F 2 0.00000 1.81379 29. RY*( 10) F 2 0.00000 1.27768 30. BD*( 1) F 1 - F 2 0.00000 -0.11984 ------------------------------- Total Lewis 17.99906 ( 99.9948%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00094 ( 0.0052%) ------------------------------- 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 0.019165101 0.001236458 0.000000000 2 9 -0.019165101 -0.001236458 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019165101 RMS 0.011087980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019204945 RMS 0.019204945 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 0.40989 ITU= 0 Eigenvalues --- 0.40989 RFO step: Lambda=-8.97853144D-04 EMin= 4.09893072D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03305805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.01920 0.00000 -0.04675 -0.04675 2.65556 Item Value Threshold Converged? Maximum Force 0.019205 0.000450 NO RMS Force 0.019205 0.000300 NO Maximum Displacement 0.023327 0.001800 NO RMS Displacement 0.033058 0.001200 NO Predicted change in Energy=-4.499078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -3.472070 0.991915 0.000000 2 9 0 -2.069725 1.082389 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 0.702630 2 9 0 0.000000 0.000000 -0.702630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.9411725 26.9411725 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 30.5020726712 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= 9.88D-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: "H:\firstyearlab\xangyF2op1.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) = -199.498248430 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.001741283 0.000112341 0.000000000 2 9 -0.001741283 -0.000112341 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741283 RMS 0.001007420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001744903 RMS 0.001744903 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= -5.00D-04 DEPred=-4.50D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 5.0454D-01 1.4025D-01 Trust test= 1.11D+00 RLast= 4.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.37347 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.37347 RFO step: Lambda= 0.00000000D+00 EMin= 3.73467706D-01 Quartic linear search produced a step of 0.09230. Iteration 1 RMS(Cart)= 0.00305127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65556 -0.00174 -0.00432 0.00000 -0.00432 2.65124 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.002153 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-4.052437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -3.470931 0.991988 0.000000 2 9 0 -2.070865 1.082315 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 0.701488 2 9 0 0.000000 0.000000 -0.701488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0289425 27.0289425 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 30.5517176580 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: "H:\firstyearlab\xangyF2op1.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 6 cycles NFock= 6 Conv=0.41D-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 -0.000001208 -0.000000078 0.000000000 2 9 0.000001208 0.000000078 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001211 RMS 0.000001211 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= -3.77D-06 DEPred=-4.05D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-03 DXNew= 5.0454D-01 1.2945D-02 Trust test= 9.30D-01 RLast= 4.32D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.40465 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.40465 RFO step: Lambda= 0.00000000D+00 EMin= 4.04647787D-01 Quartic linear search produced a step of -0.00069. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.811727D-12 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 -3.470931 0.991988 0.000000 2 9 0 -2.070865 1.082315 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 0.701488 2 9 0 0.000000 0.000000 -0.701488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0289425 27.0289425 ********************************************************************** 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 -- -0.12690 0.83923 0.96482 1.06242 1.06242 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 0.20528 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 0.20528 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 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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 0.04737 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 0.04737 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928523 0.071477 2 F 0.071477 8.928523 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= 3.055171765799D+01 E-N=-5.373732405101D+02 KE= 1.982000215742D+02 Symmetry AG KE= 8.804414766894D+01 Symmetry B1G KE= 7.766351246014D-34 Symmetry B2G KE= 7.415385150550D+00 Symmetry B3G KE= 7.415385150550D+00 Symmetry AU KE= 9.769216274925D-34 Symmetry B1U KE= 8.303460673263D+01 Symmetry B2U KE= 6.145248435789D+00 Symmetry B3U KE= 6.145248435789D+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 -1.090513 4.425725 5 (SGG)--O -0.587501 3.314968 6 (PIU)--O -0.523289 3.072624 7 (PIU)--O -0.523289 3.072624 8 (PIG)--O -0.391926 3.707693 9 (PIG)--O -0.391926 3.707693 10 (SGU)--V -0.126904 4.524157 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654710 14 (PIU)--V 1.062415 4.654710 15 (SGG)--V 1.238097 3.967968 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540213 2.570033 19 (PIU)--V 1.540213 2.570033 20 (SGU)--V 1.604420 3.387863 21 (DLTG)--V 1.693032 2.672467 22 (DLTG)--V 1.693033 2.672467 23 (DLTU)--V 1.933811 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042760 4.717862 26 (PIG)--V 2.444178 3.665487 27 (PIG)--V 2.444178 3.665487 28 (SGG)--V 3.301741 9.969942 29 (SGU)--V 3.455914 6.515324 30 (SGU)--V 3.937463 9.868731 Total kinetic energy from orbitals= 1.982000215742D+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: xangyF2op1 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 2.31974 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 2.31974 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%)d73.93( 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%)d64.93( 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%)d73.93( 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%)d64.93( 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 -0.09767 ------------------------------- Total Lewis 17.99886 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00114 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|F2|AF1816|15-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||xangyF2op1||0,1|F,-3.4709308843,0.9919882649, 0.|F,-2.0708647357,1.0823151151,0.||Version=EM64W-G09RevD.01|State=1-S GG|HF=-199.4982522|RMSD=4.116e-010|RMSF=6.991e-007|Dipole=0.,0.,0.|Qua drupole=0.4188335,-0.2081065,-0.210727,0.0406168,0.,0.|PG=D*H [C*(F1.F 1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 16:40:34 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: "H:\firstyearlab\xangyF2op1.chk" ---------- xangyF2op1 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,-3.4709308843,0.9919882649,0. F,0,-2.0708647357,1.0823151151,0. 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 -3.470931 0.991988 0.000000 2 9 0 -2.070865 1.082315 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 0.701488 2 9 0 0.000000 0.000000 -0.701488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0289425 27.0289425 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 30.5517176580 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: "H:\firstyearlab\xangyF2op1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -199.498252200 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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= 1.30D-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 -- -0.12690 0.83923 0.96482 1.06242 1.06242 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 0.20528 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 0.20528 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 -0.12690 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 1.06242 1.06242 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 2.72467 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 -2.72467 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 0.19893 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 0.19893 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 -1.62751 3 2PX 0.00000 0.15226 0.00000 0.00000 0.00000 4 2PY 0.15226 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06223 0.04094 0.20940 6 3S 0.00000 0.00000 2.99168 0.63407 6.56531 7 3PX 0.00000 -0.41195 0.00000 0.00000 0.00000 8 3PY -0.41195 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07646 -1.54262 -1.91199 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 0.00000 0.86849 0.00000 0.00000 0.00000 15 4YZ 0.86849 0.00000 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 1.62751 18 2PX 0.00000 -0.15226 0.00000 0.00000 0.00000 19 2PY -0.15226 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.06223 0.04094 0.20940 21 3S 0.00000 0.00000 2.99168 -0.63407 -6.56531 22 3PX 0.00000 0.41195 0.00000 0.00000 0.00000 23 3PY 0.41195 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.07646 -1.54262 -1.91199 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 0.00000 0.86849 0.00000 0.00000 0.00000 30 4YZ 0.86849 0.00000 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 -0.02253 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00000 16 2 F 1S 0.03200 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 0.02253 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 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 0.04737 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 0.04737 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928523 0.071477 2 F 0.071477 8.928523 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= 3.055171765799D+01 E-N=-5.373732405101D+02 KE= 1.982000215742D+02 Symmetry AG KE= 8.804414766894D+01 Symmetry B1G KE= 2.873554810233D-33 Symmetry B2G KE= 7.415385150550D+00 Symmetry B3G KE= 7.415385150550D+00 Symmetry AU KE= 3.298192122289D-33 Symmetry B1U KE= 8.303460673263D+01 Symmetry B2U KE= 6.145248435789D+00 Symmetry B3U KE= 6.145248435789D+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 -1.090513 4.425725 5 (SGG)--O -0.587501 3.314968 6 (PIU)--O -0.523289 3.072624 7 (PIU)--O -0.523289 3.072624 8 (PIG)--O -0.391926 3.707693 9 (PIG)--O -0.391926 3.707693 10 (SGU)--V -0.126904 4.524157 11 (SGG)--V 0.839226 2.179888 12 (SGU)--V 0.964821 3.323652 13 (PIU)--V 1.062415 4.654710 14 (PIU)--V 1.062415 4.654710 15 (SGG)--V 1.238097 3.967968 16 (PIG)--V 1.240853 4.324247 17 (PIG)--V 1.240853 4.324247 18 (PIU)--V 1.540213 2.570033 19 (PIU)--V 1.540213 2.570033 20 (SGU)--V 1.604420 3.387863 21 (DLTG)--V 1.693032 2.672467 22 (DLTG)--V 1.693033 2.672467 23 (DLTU)--V 1.933811 2.943844 24 (DLTU)--V 1.933811 2.943844 25 (SGG)--V 2.042760 4.717862 26 (PIG)--V 2.444178 3.665487 27 (PIG)--V 2.444178 3.665487 28 (SGG)--V 3.301741 9.969942 29 (SGU)--V 3.455914 6.515324 30 (SGU)--V 3.937463 9.868731 Total kinetic energy from orbitals= 1.982000215742D+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: xangyF2op1 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 2.31974 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 2.31974 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%)d73.93( 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%)d64.93( 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%)d73.93( 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%)d64.93( 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 -0.09767 ------------------------------- 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 --- -5.4322 -5.4322 -0.0006 -0.0006 0.0007 1064.5666 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 -- 1064.5666 Red. masses -- 18.9984 Frc consts -- 12.6857 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 66.77069 66.77069 X 0.00000 0.77222 0.63535 Y 0.00000 -0.63535 0.77222 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): 27.028942 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 0.815638D+08 7.911498 18.216896 Total V=0 0.106424D+10 9.027038 20.785523 Vib (Bot) 0.770936D-01 -1.112982 -2.562735 Vib (V=0) 0.100591D+01 0.002558 0.005891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114922D+03 2.060404 4.744254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000001209 -0.000000078 0.000000000 2 9 0.000001209 0.000000078 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001211 RMS 0.000001211 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= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.91D-19 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.800054D-12 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-141|Freq|RB3LYP|6-31G(d,p)|F2|AF1816|15-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||xangyF2op1||0,1|F,-3.4709308843,0.9919882649,0.|F,-2.070864 7357,1.0823151151,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.498 2522|RMSD=0.000e+000|RMSF=6.992e-007|ZeroPoint=0.0024253|Thermal=0.004 8144|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.|Polar=9.7956098,0.4384236,3.0283298,0.,0.,3.0000444|P G=D*H [C*(F1.F1)]|NImag=0||0.40571424,0.02617580,0.00167815,0.,0.,-0.0 0001061,-0.40571424,-0.02617580,0.,0.40571424,-0.02617580,-0.00167815, 0.,0.02617580,0.00167815,0.,0.,0.00001061,0.,0.,-0.00001061||0.0000012 1,0.00000008,0.,-0.00000121,-0.00000008,0.|||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. 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 Wed Mar 15 16:40:42 2017.