Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_ optfr.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- cd1017_y2_HF2_optfr ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0. 0. 0. F 0. 0. -0.88 F 0. 0. 0.88 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.88 estimate D2E/DX2 ! ! R2 R(1,3) 0.88 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -0.880000 3 9 0 0.000000 0.000000 0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 0.880000 0.000000 3 F 0.880000 1.760000 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 0.880000 3 9 0 0.000000 0.000000 -0.880000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.1753167 17.1753167 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.1782576165 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 6.75D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1085285. 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) = -200.146797683 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 1.9984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.22333 -24.22329 -0.87517 -0.69751 -0.20782 Alpha occ. eigenvalues -- -0.03702 -0.03702 0.03289 0.03289 0.06119 Alpha virt. eigenvalues -- 0.54905 1.32014 1.42815 1.42815 1.43788 Alpha virt. eigenvalues -- 1.50813 1.62999 1.62999 1.79077 1.89107 Alpha virt. eigenvalues -- 1.89107 2.17504 2.17504 2.25242 2.25242 Alpha virt. eigenvalues -- 2.29625 2.46705 2.46705 3.11292 3.69709 Alpha virt. eigenvalues -- 3.69709 4.04630 4.05111 4.83395 4.88119 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.22333 -24.22329 -0.87517 -0.69751 -0.20782 1 1 H 1S 0.00000 0.00096 0.22388 0.00000 -0.24594 2 2S 0.00000 -0.00290 0.07371 0.00000 -0.00963 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00213 0.00000 0.00000 0.03757 0.00000 6 2 F 1S 0.70214 0.70196 -0.14630 -0.17338 -0.06583 7 2S 0.01431 0.01305 0.33578 0.36123 0.11775 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00079 -0.00008 -0.09417 -0.01244 0.38128 11 3S 0.01113 0.01379 0.22433 0.42136 0.27312 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ -0.00115 -0.00012 -0.00205 0.00277 0.23768 15 4XX -0.00581 -0.00638 0.01533 0.00060 -0.00781 16 4YY -0.00581 -0.00638 0.01533 0.00060 -0.00781 17 4ZZ -0.00469 -0.00660 0.01543 -0.00295 -0.02513 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S -0.70214 0.70196 -0.14630 0.17338 -0.06583 22 2S -0.01431 0.01305 0.33578 -0.36123 0.11775 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00079 0.00008 0.09417 -0.01244 -0.38128 26 3S -0.01113 0.01379 0.22433 -0.42136 0.27312 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00115 0.00012 0.00205 0.00277 -0.23768 30 4XX 0.00581 -0.00638 0.01533 -0.00060 -0.00781 31 4YY 0.00581 -0.00638 0.01533 -0.00060 -0.00781 32 4ZZ 0.00469 -0.00660 0.01543 0.00295 -0.02513 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.03702 -0.03702 0.03289 0.03289 0.06119 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.02067 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.02067 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02266 6 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00678 7 2S 0.00000 0.00000 0.00000 0.00000 -0.06992 8 2PX 0.43134 0.00000 0.46873 0.00000 0.00000 9 2PY 0.00000 0.43134 0.00000 0.46873 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.49850 11 3S 0.00000 0.00000 0.00000 0.00000 0.05417 12 3PX 0.35623 0.00000 0.36698 0.00000 0.00000 13 3PY 0.00000 0.35623 0.00000 0.36698 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.39261 15 4XX 0.00000 0.00000 0.00000 0.00000 -0.02096 16 4YY 0.00000 0.00000 0.00000 0.00000 -0.02096 17 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03925 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ -0.01682 0.00000 -0.00641 0.00000 0.00000 20 4YZ 0.00000 -0.01682 0.00000 -0.00641 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00678 22 2S 0.00000 0.00000 0.00000 0.00000 0.06992 23 2PX 0.43134 0.00000 -0.46873 0.00000 0.00000 24 2PY 0.00000 0.43134 0.00000 -0.46873 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.49850 26 3S 0.00000 0.00000 0.00000 0.00000 -0.05417 27 3PX 0.35623 0.00000 -0.36698 0.00000 0.00000 28 3PY 0.00000 0.35623 0.00000 -0.36698 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.39261 30 4XX 0.00000 0.00000 0.00000 0.00000 0.02096 31 4YY 0.00000 0.00000 0.00000 0.00000 0.02096 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03925 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01682 0.00000 -0.00641 0.00000 0.00000 35 4YZ 0.00000 0.01682 0.00000 -0.00641 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.54905 1.32014 1.42815 1.42815 1.43788 1 1 H 1S 0.05159 0.00000 0.00000 0.00000 0.93255 2 2S 2.55515 0.00000 0.00000 0.00000 -0.54005 3 3PX 0.00000 0.00000 0.04167 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.04167 0.00000 5 3PZ 0.00000 0.35626 0.00000 0.00000 0.00000 6 2 F 1S 0.09424 -0.05378 0.00000 0.00000 0.00666 7 2S 0.03654 -1.06160 0.00000 0.00000 -0.71717 8 2PX 0.00000 0.00000 0.67271 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.67271 0.00000 10 2PZ 0.01811 -0.36402 0.00000 0.00000 0.04247 11 3S -1.49067 1.89857 0.00000 0.00000 1.10355 12 3PX 0.00000 0.00000 -0.65325 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 -0.65325 0.00000 14 3PZ 0.41796 0.64059 0.00000 0.00000 0.41778 15 4XX 0.11275 -0.45492 0.00000 0.00000 -0.37754 16 4YY 0.11275 -0.45492 0.00000 0.00000 -0.37754 17 4ZZ 0.04313 -0.69090 0.00000 0.00000 -0.00087 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.12715 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.12715 0.00000 21 3 F 1S 0.09424 0.05378 0.00000 0.00000 0.00666 22 2S 0.03654 1.06160 0.00000 0.00000 -0.71717 23 2PX 0.00000 0.00000 0.67271 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.67271 0.00000 25 2PZ -0.01811 -0.36402 0.00000 0.00000 -0.04247 26 3S -1.49067 -1.89857 0.00000 0.00000 1.10355 27 3PX 0.00000 0.00000 -0.65325 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.65325 0.00000 29 3PZ -0.41796 0.64059 0.00000 0.00000 -0.41778 30 4XX 0.11275 0.45492 0.00000 0.00000 -0.37754 31 4YY 0.11275 0.45492 0.00000 0.00000 -0.37754 32 4ZZ 0.04313 0.69090 0.00000 0.00000 -0.00087 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.12715 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.12715 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.50813 1.62999 1.62999 1.79077 1.89107 1 1 H 1S 0.09230 0.00000 0.00000 0.00000 0.00000 2 2S -0.11638 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 -0.33757 5 3PZ 0.00000 0.00000 0.00000 -0.45853 0.00000 6 2 F 1S -0.05661 0.00000 0.00000 -0.05783 0.00000 7 2S -0.27602 0.00000 0.00000 -0.91624 0.00000 8 2PX 0.00000 0.00000 -0.66501 0.00000 0.00000 9 2PY 0.00000 -0.66501 0.00000 0.00000 -0.11049 10 2PZ -0.68836 0.00000 0.00000 0.31474 0.00000 11 3S 0.87058 0.00000 0.00000 2.12109 0.00000 12 3PX 0.00000 0.00000 0.78613 0.00000 0.00000 13 3PY 0.00000 0.78613 0.00000 0.00000 0.26698 14 3PZ 0.60185 0.00000 0.00000 -1.10047 0.00000 15 4XX -0.16020 0.00000 0.00000 -0.29275 0.00000 16 4YY -0.16020 0.00000 0.00000 -0.29275 0.00000 17 4ZZ -0.37697 0.00000 0.00000 -0.40855 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.10831 0.00000 0.00000 20 4YZ 0.00000 0.10831 0.00000 0.00000 0.51669 21 3 F 1S -0.05661 0.00000 0.00000 0.05783 0.00000 22 2S -0.27602 0.00000 0.00000 0.91624 0.00000 23 2PX 0.00000 0.00000 0.66501 0.00000 0.00000 24 2PY 0.00000 0.66501 0.00000 0.00000 -0.11049 25 2PZ 0.68836 0.00000 0.00000 0.31474 0.00000 26 3S 0.87058 0.00000 0.00000 -2.12109 0.00000 27 3PX 0.00000 0.00000 -0.78613 0.00000 0.00000 28 3PY 0.00000 -0.78613 0.00000 0.00000 0.26698 29 3PZ -0.60185 0.00000 0.00000 -1.10047 0.00000 30 4XX -0.16020 0.00000 0.00000 0.29275 0.00000 31 4YY -0.16020 0.00000 0.00000 0.29275 0.00000 32 4ZZ -0.37697 0.00000 0.00000 0.40855 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.10831 0.00000 0.00000 35 4YZ 0.00000 0.10831 0.00000 0.00000 -0.51669 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.89107 2.17504 2.17504 2.25242 2.25242 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX -0.33757 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 2S 0.00000 0.00000 0.00000 0.00000 0.00000 8 2PX -0.11049 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3S 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PX 0.26698 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4XX 0.00000 0.60874 0.00000 0.61607 0.00000 16 4YY 0.00000 -0.60874 0.00000 -0.61607 0.00000 17 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.70291 0.00000 0.71138 19 4XZ 0.51669 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX -0.11049 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.26698 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.60874 0.00000 -0.61607 0.00000 31 4YY 0.00000 -0.60874 0.00000 0.61607 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.70291 0.00000 -0.71138 34 4XZ -0.51669 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.29625 2.46705 2.46705 3.11292 3.69709 1 1 H 1S -0.37417 0.00000 0.00000 0.00000 0.00000 2 2S -2.69311 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 1.42894 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.83194 0.00000 6 2 F 1S -0.07536 0.00000 0.00000 0.01974 0.00000 7 2S -1.56922 0.00000 0.00000 -0.60061 0.00000 8 2PX 0.00000 0.00000 0.14705 0.00000 -0.08173 9 2PY 0.00000 0.14705 0.00000 0.00000 0.00000 10 2PZ 0.17207 0.00000 0.00000 0.06523 0.00000 11 3S 3.83246 0.00000 0.00000 1.20637 0.00000 12 3PX 0.00000 0.00000 -0.22314 0.00000 -0.28953 13 3PY 0.00000 -0.22314 0.00000 0.00000 0.00000 14 3PZ -0.69616 0.00000 0.00000 -1.20440 0.00000 15 4XX -0.33022 0.00000 0.00000 -0.47389 0.00000 16 4YY -0.33022 0.00000 0.00000 -0.47389 0.00000 17 4ZZ -0.79933 0.00000 0.00000 1.22531 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.74071 0.00000 0.72546 20 4YZ 0.00000 0.74071 0.00000 0.00000 0.00000 21 3 F 1S -0.07536 0.00000 0.00000 -0.01974 0.00000 22 2S -1.56922 0.00000 0.00000 0.60061 0.00000 23 2PX 0.00000 0.00000 -0.14705 0.00000 -0.08173 24 2PY 0.00000 -0.14705 0.00000 0.00000 0.00000 25 2PZ -0.17207 0.00000 0.00000 0.06523 0.00000 26 3S 3.83246 0.00000 0.00000 -1.20637 0.00000 27 3PX 0.00000 0.00000 0.22314 0.00000 -0.28953 28 3PY 0.00000 0.22314 0.00000 0.00000 0.00000 29 3PZ 0.69616 0.00000 0.00000 -1.20440 0.00000 30 4XX -0.33022 0.00000 0.00000 0.47389 0.00000 31 4YY -0.33022 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29 3PZ 0.00000 0.00000 0.00000 0.42130 30 4XX 0.00039 0.00000 0.00000 0.00000 0.00162 31 4YY 0.00039 0.00000 0.00000 0.00000 0.00054 32 4ZZ -0.00980 0.00000 0.00000 0.00000 0.00088 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00162 32 4ZZ 0.00088 0.00497 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00065 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 Gross orbital populations: 1 1 1 H 1S 0.55467 2 2S 0.11709 3 3PX 0.01644 4 3PY 0.01644 5 3PZ 0.06834 6 2 F 1S 1.99289 7 2S 0.91674 8 2PX 1.13885 9 2PY 1.13885 10 2PZ 1.13300 11 3S 0.92374 12 3PX 0.85112 13 3PY 0.85112 14 3PZ 0.63741 15 4XX 0.01002 16 4YY 0.01002 17 4ZZ 0.00613 18 4XY 0.00000 19 4XZ 0.00181 20 4YZ 0.00181 21 3 F 1S 1.99289 22 2S 0.91674 23 2PX 1.13885 24 2PY 1.13885 25 2PZ 1.13300 26 3S 0.92374 27 3PX 0.85112 28 3PY 0.85112 29 3PZ 0.63741 30 4XX 0.01002 31 4YY 0.01002 32 4ZZ 0.00613 33 4XY 0.00000 34 4XZ 0.00181 35 4YZ 0.00181 Condensed to atoms (all electrons): 1 2 3 1 H 0.287527 0.242732 0.242732 2 F 0.242732 9.621590 -0.250817 3 F 0.242732 -0.250817 9.621590 Mulliken charges: 1 1 H 0.227010 2 F -0.613505 3 F -0.613505 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.386495 3 F -0.613505 Electronic spatial extent (au): = 78.5073 Charge= -1.0000 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= -10.9114 YY= -10.9114 ZZ= -16.8194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9693 YY= 1.9693 ZZ= -3.9387 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= -5.9535 YYYY= -5.9535 ZZZZ= -59.9285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9845 XXZZ= -10.4536 YYZZ= -10.4536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.517825761649D+01 E-N=-5.580734345530D+02 KE= 2.004701060895D+02 Symmetry AG KE= 8.636890193949D+01 Symmetry B1G KE= 1.987106208651D-35 Symmetry B2G KE= 6.497781352926D+00 Symmetry B3G KE= 6.497781352926D+00 Symmetry AU KE= 4.370014118912D-35 Symmetry B1U KE= 8.983904589362D+01 Symmetry B2U KE= 5.633297775259D+00 Symmetry B3U KE= 5.633297775259D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -24.223327 37.077599 2 (SGG)--O -24.223286 37.072394 3 (SGG)--O -0.875165 3.189815 4 (SGU)--O -0.697513 4.157128 5 (SGG)--O -0.207819 2.922242 6 (PIU)--O -0.037025 2.816649 7 (PIU)--O -0.037025 2.816649 8 (PIG)--O 0.032887 3.248891 9 (PIG)--O 0.032887 3.248891 10 (SGU)--O 0.061189 3.684796 11 (SGG)--V 0.549054 1.181881 12 (SGU)--V 1.320143 2.966853 13 (PIU)--V 1.428151 4.774840 14 (PIU)--V 1.428151 4.774840 15 (SGG)--V 1.437878 3.011646 16 (SGG)--V 1.508127 5.224287 17 (PIG)--V 1.629986 4.685121 18 (PIG)--V 1.629986 4.685121 19 (SGU)--V 1.790773 2.941915 20 (PIU)--V 1.891070 2.551151 21 (PIU)--V 1.891070 2.551151 22 (DLTG)--V 2.175039 2.758103 23 (DLTG)--V 2.175040 2.758103 24 (DLTU)--V 2.252419 2.842913 25 (DLTU)--V 2.252420 2.842913 26 (SGG)--V 2.296252 3.724906 27 (PIG)--V 2.467048 3.259527 28 (PIG)--V 2.467048 3.259527 29 (SGU)--V 3.112916 4.300733 30 (PIU)--V 3.697086 4.377813 31 (PIU)--V 3.697086 4.377813 32 (SGG)--V 4.046300 5.823925 33 (SGU)--V 4.051113 10.619899 34 (SGU)--V 4.833947 8.625505 35 (SGG)--V 4.881186 13.111662 Total kinetic energy from orbitals= 2.004701060895D+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: cd1017_y2_HF2_optfr Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 2S) 0.50193 0.96246 2 H 1 S Ryd( 1S) 0.00570 0.76905 3 H 1 px Ryd( 2p) 0.00147 3.13628 4 H 1 py Ryd( 2p) 0.00147 3.13628 5 H 1 pz Ryd( 2p) 0.00122 4.61268 6 F 2 S Cor( 1S) 1.99998 -23.96158 7 F 2 S Val( 2S) 1.88352 -0.84384 8 F 2 S Ryd( 3S) 0.00051 2.70838 9 F 2 S Ryd( 4S) 0.00021 3.62936 10 F 2 px Val( 2p) 1.99800 -0.00025 11 F 2 px Ryd( 3p) 0.00029 1.55917 12 F 2 py Val( 2p) 1.99800 -0.00025 13 F 2 py Ryd( 3p) 0.00029 1.55917 14 F 2 pz Val( 2p) 1.85779 0.03434 15 F 2 pz Ryd( 3p) 0.00232 1.90646 16 F 2 dxy Ryd( 3d) 0.00000 2.21373 17 F 2 dxz Ryd( 3d) 0.00098 2.42755 18 F 2 dyz Ryd( 3d) 0.00098 2.42755 19 F 2 dx2y2 Ryd( 3d) 0.00000 2.21373 20 F 2 dz2 Ryd( 3d) 0.00124 3.18566 21 F 3 S Cor( 1S) 1.99998 -23.96158 22 F 3 S Val( 2S) 1.88352 -0.84384 23 F 3 S Ryd( 3S) 0.00051 2.70838 24 F 3 S Ryd( 4S) 0.00021 3.62936 25 F 3 px Val( 2p) 1.99800 -0.00025 26 F 3 px Ryd( 3p) 0.00029 1.55917 27 F 3 py Val( 2p) 1.99800 -0.00025 28 F 3 py Ryd( 3p) 0.00029 1.55917 29 F 3 pz Val( 2p) 1.85779 0.03434 30 F 3 pz Ryd( 3p) 0.00232 1.90646 31 F 3 dxy Ryd( 3d) 0.00000 2.21373 32 F 3 dxz Ryd( 3d) 0.00098 2.42755 33 F 3 dyz Ryd( 3d) 0.00098 2.42755 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.21373 35 F 3 dz2 Ryd( 3d) 0.00124 3.18566 WARNING: Population inversion found on atom H 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.48822 0.00000 0.50193 0.00984 0.51178 F 2 -0.74411 1.99998 7.73731 0.00682 9.74411 F 3 -0.74411 1.99998 7.73731 0.00682 9.74411 ======================================================================= * Total * -1.00000 3.99995 15.97656 0.02348 20.00000 Natural Population -------------------------------------------------------- Core 3.99995 ( 99.9989% of 4) Valence 15.97656 ( 99.8535% of 16) Natural Minimal Basis 19.97652 ( 99.8826% of 20) Natural Rydberg Basis 0.02348 ( 0.1174% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.01)2S( 0.50) F 2 [core]2S( 1.88)2p( 5.85) F 3 [core]2S( 1.88)2p( 5.85) 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 19.73466 0.26534 2 1 0 7 1 1 0.39 2(2) 1.90 19.73466 0.26534 2 1 0 7 1 1 0.39 3(1) 1.80 19.73466 0.26534 2 1 0 7 1 1 0.39 4(2) 1.80 19.73466 0.26534 2 1 0 7 1 1 0.39 5(1) 1.70 19.48310 0.51690 2 0 0 8 0 1 0.39 6(2) 1.70 19.48310 0.51690 2 0 0 8 0 1 0.39 7(1) 1.60 19.48310 0.51690 2 0 0 8 0 1 0.39 8(2) 1.60 19.48310 0.51690 2 0 0 8 0 1 0.39 9(1) 1.50 19.48310 0.51690 2 0 0 8 0 1 0.39 10(2) 1.50 19.48310 0.51690 2 0 0 8 0 1 0.39 11(1) 1.90 19.73466 0.26534 2 1 0 7 1 1 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99995 ( 99.999% of 4) Valence Lewis 15.73471 ( 98.342% of 16) ================== ============================ Total Lewis 19.73466 ( 98.673% of 20) ----------------------------------------------------- Valence non-Lewis 0.24944 ( 1.247% of 20) Rydberg non-Lewis 0.01589 ( 0.079% of 20) ================== ============================ Total non-Lewis 0.26534 ( 1.327% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) H 1 - F 2 ( 14.38%) 0.3793* H 1 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0002 0.0000 0.0000 0.0422 ( 85.62%) 0.9253* F 2 s( 45.20%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 0.6722 -0.0106 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.7395 0.0255 0.0000 0.0000 0.0000 0.0000 0.0237 2. (1.99998) 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 3. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99889) LP ( 1) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 5. (1.99889) LP ( 2) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 6. (1.99683) LP ( 3) F 2 s( 54.80%)p 0.82( 45.19%)d 0.00( 0.01%) 0.0000 0.7402 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 0.6722 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0106 7. (1.99889) LP ( 1) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 8. (1.99889) LP ( 2) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 9. (1.99683) LP ( 3) F 3 s( 54.81%)p 0.82( 45.18%)d 0.00( 0.01%) 0.0000 0.7403 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 -0.6721 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0106 10. (1.74695) LP ( 4) F 3 s( 45.19%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 0.6721 -0.0113 -0.0031 0.0000 0.0000 0.0000 0.0000 0.7397 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0239 11. (0.00570) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) 0.0002 1.0000 0.0000 0.0000 -0.0010 12. (0.00211) RY*( 2) H 1 s( 0.18%)p99.99( 99.82%) 0.0422 -0.0010 0.0000 0.0000 -0.9991 13. (0.00147) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 14. (0.00147) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 15. (0.00178) RY*( 1) F 2 s( 14.88%)p 5.72( 85.12%)d 0.00( 0.00%) 0.0000 0.0138 -0.2274 0.3112 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.9224 0.0000 0.0000 0.0000 0.0000 0.0062 16. (0.00037) RY*( 2) F 2 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 0.0000 17. (0.00037) RY*( 3) F 2 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 -0.6599 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 18. (0.00006) RY*( 4) F 2 s( 74.92%)p 0.00( 0.23%)d 0.33( 24.85%) 19. (0.00000) RY*( 5) F 2 s( 84.74%)p 0.17( 14.63%)d 0.01( 0.63%) 20. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 22. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 23. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(10) F 2 s( 25.47%)p 0.00( 0.08%)d 2.92( 74.45%) 25. (0.00175) RY*( 1) F 3 s( 14.88%)p 5.72( 85.12%)d 0.00( 0.00%) 0.0000 0.0110 -0.2285 0.3106 0.0000 0.0000 0.0000 0.0000 0.0146 0.9225 0.0000 0.0000 0.0000 0.0000 0.0054 26. (0.00037) RY*( 2) F 3 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 0.0000 27. (0.00037) RY*( 3) F 3 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.6599 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 28. (0.00006) RY*( 4) F 3 s( 74.91%)p 0.00( 0.25%)d 0.33( 24.84%) 29. (0.00000) RY*( 5) F 3 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 32. (0.00000) RY*( 8) F 3 s( 81.69%)p 0.16( 12.77%)d 0.07( 5.54%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 28.52%)p 0.07( 1.94%)d 2.44( 69.55%) 35. (0.24944) BD*( 1) H 1 - F 2 ( 85.62%) 0.9253* H 1 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0002 0.0000 0.0000 0.0422 ( 14.38%) -0.3793* F 2 s( 45.20%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 0.6722 -0.0106 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.7395 0.0255 0.0000 0.0000 0.0000 0.0000 0.0237 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 ======================================================================================== 4. LP ( 1) F 2 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 2 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - F 2 / 35. BD*( 1) H 1 - F 2 4.52 1.96 0.090 2. CR ( 1) F 2 / 11. RY*( 1) H 1 0.72 24.73 0.119 4. LP ( 1) F 2 / 14. RY*( 4) H 1 1.16 3.14 0.054 5. LP ( 2) F 2 / 13. RY*( 3) H 1 1.16 3.14 0.054 6. LP ( 3) F 2 / 11. RY*( 1) H 1 2.61 1.28 0.052 6. LP ( 3) F 2 / 35. BD*( 1) H 1 - F 2 0.74 1.82 0.035 35. BD*( 1) H 1 - F 2 / 12. RY*( 2) H 1 1.32 3.29 0.166 35. BD*( 1) H 1 - F 2 / 18. RY*( 4) F 2 8.17 1.51 0.281 35. BD*( 1) H 1 - F 2 / 24. RY*( 10) F 2 10.45 1.22 0.286 from unit 1 to unit 2 1. BD ( 1) H 1 - F 2 / 25. RY*( 1) F 3 1.90 2.47 0.061 1. BD ( 1) H 1 - F 2 / 28. RY*( 4) F 3 0.18 3.47 0.023 4. LP ( 1) F 2 / 26. RY*( 2) F 3 0.22 2.11 0.019 5. LP ( 2) F 2 / 27. RY*( 3) F 3 0.22 2.11 0.019 6. LP ( 3) F 2 / 25. RY*( 1) F 3 0.26 2.33 0.022 35. BD*( 1) H 1 - F 2 / 25. RY*( 1) F 3 1.51 0.51 0.070 35. BD*( 1) H 1 - F 2 / 28. RY*( 4) F 3 7.97 1.51 0.277 35. BD*( 1) H 1 - F 2 / 32. RY*( 8) F 3 0.86 2.77 0.124 35. BD*( 1) H 1 - F 2 / 34. RY*( 10) F 3 5.76 1.37 0.225 from unit 2 to unit 1 3. CR ( 1) F 3 / 11. RY*( 1) H 1 0.72 24.73 0.119 3. CR ( 1) F 3 / 35. BD*( 1) H 1 - F 2 14.97 25.28 0.587 7. LP ( 1) F 3 / 14. RY*( 4) H 1 1.16 3.14 0.054 7. LP ( 1) F 3 / 16. RY*( 2) F 2 0.22 2.11 0.019 8. LP ( 2) F 3 / 13. RY*( 3) H 1 1.16 3.14 0.054 8. LP ( 2) F 3 / 17. RY*( 3) F 2 0.22 2.11 0.019 9. LP ( 3) F 3 / 11. RY*( 1) H 1 2.61 1.28 0.052 9. LP ( 3) F 3 / 15. RY*( 1) F 2 0.25 2.33 0.022 9. LP ( 3) F 3 / 35. BD*( 1) H 1 - F 2 14.41 1.82 0.154 10. LP ( 4) F 3 / 11. RY*( 1) H 1 8.23 1.07 0.090 10. LP ( 4) F 3 / 12. RY*( 2) H 1 3.46 4.91 0.124 10. LP ( 4) F 3 / 15. RY*( 1) F 2 3.61 2.13 0.084 10. LP ( 4) F 3 / 18. RY*( 4) F 2 5.59 3.13 0.126 10. LP ( 4) F 3 / 24. RY*( 10) F 2 3.99 2.84 0.102 10. LP ( 4) F 3 / 35. BD*( 1) H 1 - F 2 391.32 1.62 0.710 within unit 2 10. LP ( 4) F 3 / 28. RY*( 4) F 3 4.36 3.13 0.111 10. LP ( 4) F 3 / 32. RY*( 8) F 3 0.54 4.39 0.046 10. LP ( 4) F 3 / 34. RY*( 10) F 3 4.01 2.99 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) H 1 - F 2 1.99852 -0.64666 35(g),25(r),28(r) 2. CR ( 1) F 2 1.99998 -23.96169 11(v) 4. LP ( 1) F 2 1.99889 -0.00077 14(v),26(r) 5. LP ( 2) F 2 1.99889 -0.00077 13(v),27(r) 6. LP ( 3) F 2 1.99683 -0.50608 11(v),35(g),25(r) 11. RY*( 1) H 1 0.00570 0.76895 12. RY*( 2) H 1 0.00211 4.60618 13. RY*( 3) H 1 0.00147 3.13628 14. RY*( 4) H 1 0.00147 3.13628 15. RY*( 1) F 2 0.00178 1.82765 16. RY*( 2) F 2 0.00037 2.10532 17. RY*( 3) F 2 0.00037 2.10532 18. RY*( 4) F 2 0.00006 2.82480 19. RY*( 5) F 2 0.00000 4.23744 20. RY*( 6) F 2 0.00000 2.21373 21. RY*( 7) F 2 0.00000 1.88192 22. RY*( 8) F 2 0.00000 1.88192 23. RY*( 9) F 2 0.00000 2.21373 24. RY*( 10) F 2 0.00000 2.53822 35. BD*( 1) H 1 - F 2 0.24944 1.31417 11(g),24(g),18(g),28(r) 34(r),25(r),12(g),32(r) ------------------------------- Total Lewis 9.99311 ( 97.4378%) Valence non-Lewis 0.24944 ( 2.4322%) Rydberg non-Lewis 0.01333 ( 0.1300%) ------------------------------- Total unit 1 10.25589 (100.0000%) Charge unit 1 -0.25589 Molecular unit 2 (F) 3. CR ( 1) F 3 1.99998 -23.96174 35(r),11(r) 7. LP ( 1) F 3 1.99889 -0.00077 14(r),16(r) 8. LP ( 2) F 3 1.99889 -0.00077 13(r),17(r) 9. LP ( 3) F 3 1.99683 -0.50622 35(r),11(r),15(r) 10. LP ( 4) F 3 1.74695 -0.30116 35(r),11(r),18(r),28(g) 34(g),24(r),15(r),12(r) 32(g) 25. RY*( 1) F 3 0.00175 1.82604 26. RY*( 2) F 3 0.00037 2.10532 27. RY*( 3) F 3 0.00037 2.10532 28. RY*( 4) F 3 0.00006 2.82615 29. RY*( 5) F 3 0.00000 1.88192 30. RY*( 6) F 3 0.00000 2.21373 31. RY*( 7) F 3 0.00000 1.88192 32. RY*( 8) F 3 0.00000 4.08779 33. RY*( 9) F 3 0.00000 2.21373 34. RY*( 10) F 3 0.00000 2.68792 ------------------------------- Total Lewis 9.74155 ( 99.9737%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00256 ( 0.0263%) ------------------------------- Total unit 2 9.74411 (100.0000%) Charge unit 2 -0.74411 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 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.394674347 3 9 0.000000000 0.000000000 0.394674347 ------------------------------------------------------------------- Cartesian Forces: Max 0.394674347 RMS 0.186051271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.394674347 RMS 0.279076907 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 R2 A1 A2 R1 0.76963 R2 0.00000 0.76963 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 0 Eigenvalues --- 0.02351 0.02351 0.76963 0.76963 RFO step: Lambda=-2.93136600D-01 EMin= 2.35110177D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.47D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66296 0.39467 0.00000 0.21213 0.21213 1.87509 R2 1.66296 0.39467 0.00000 0.21213 0.21213 1.87509 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.394674 0.000450 NO RMS Force 0.279077 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-1.328128D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -0.992255 3 9 0 0.000000 0.000000 0.992255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 0.992255 0.000000 3 F 0.992255 1.984511 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 0.992255 3 9 0 0.000000 0.000000 -0.992255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.5089976 13.5089976 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1984853128 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 7.13D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1085285. 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) = -200.254236469 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0022 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 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.144246905 3 9 0.000000000 0.000000000 0.144246905 ------------------------------------------------------------------- Cartesian Forces: Max 0.144246905 RMS 0.067998643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144246905 RMS 0.101997964 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-01 DEPred=-1.33D-01 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.97508 R2 0.20545 0.97508 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.15857864 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.01715729 Iteration 3 RMS(Cart)= 0.01715729 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87509 0.14425 0.42426 0.00000 0.42426 2.29936 R2 1.87509 0.14425 0.42426 0.00000 0.42426 2.29936 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.144247 0.000450 NO RMS Force 0.101998 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-9.009717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -1.216766 3 9 0 0.000000 0.000000 1.216766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 1.216766 0.000000 3 F 1.216766 2.433533 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.216766 3 9 0 0.000000 0.000000 -1.216766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9837104 8.9837104 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.4419163007 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 1.02D-02 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1085285. 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) = -200.286298566 A.U. after 10 cycles NFock= 10 Conv=0.61D-09 -V/T= 2.0054 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 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.027412057 3 9 0.000000000 0.000000000 -0.027412057 ------------------------------------------------------------------- Cartesian Forces: Max 0.027412057 RMS 0.012922168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027412057 RMS 0.019383252 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.58712 R2 -0.18251 0.58712 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02351 0.02351 0.40460 0.76963 RFO step: Lambda= 0.00000000D+00 EMin= 2.35110177D-02 Quartic linear search produced a step of -0.30507. Iteration 1 RMS(Cart)= 0.09152068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.97D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29936 -0.02741 -0.12943 0.00000 -0.12943 2.16993 R2 2.29936 -0.02741 -0.12943 0.00000 -0.12943 2.16993 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027412 0.000450 NO RMS Force 0.019383 0.000300 NO Maximum Displacement 0.129430 0.001800 NO RMS Displacement 0.091521 0.001200 NO Predicted change in Energy=-3.179179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -1.148275 3 9 0 0.000000 0.000000 1.148275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 1.148275 0.000000 3 F 1.148275 2.296550 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.148275 3 9 0 0.000000 0.000000 -1.148275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0873773 10.0873773 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9594533032 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.87D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1085285. 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) = -200.289985301 A.U. after 9 cycles NFock= 9 Conv=0.61D-09 -V/T= 2.0048 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 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.001182320 3 9 0.000000000 0.000000000 0.001182320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182320 RMS 0.000557351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001182320 RMS 0.000836026 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.69D-03 DEPred=-3.18D-04 R= 1.16D+01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4912D-01 Trust test= 1.16D+01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.49528 R2 -0.27435 0.49528 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02351 0.02351 0.22093 0.76963 RFO step: Lambda= 0.00000000D+00 EMin= 2.35110177D-02 Quartic linear search produced a step of -0.03342. Iteration 1 RMS(Cart)= 0.00305893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.42D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16993 0.00118 0.00433 0.00000 0.00433 2.17425 R2 2.16993 0.00118 0.00433 0.00000 0.00433 2.17425 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.003059 0.001200 NO Predicted change in Energy=-6.094952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -1.150564 3 9 0 0.000000 0.000000 1.150564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 1.150564 0.000000 3 F 1.150564 2.301128 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.150564 3 9 0 0.000000 0.000000 -1.150564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0472768 10.0472768 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9058137048 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.91D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1085285. 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) = -200.289990376 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0048 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 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000006026 3 9 0.000000000 0.000000000 -0.000006026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000002841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006026 RMS 0.000004261 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.08D-06 DEPred=-6.09D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-03 DXNew= 9.2351D-01 1.8354D-02 Trust test= 8.33D-01 RLast= 6.12D-03 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.52216 R2 -0.24746 0.52216 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 1 0 1 0 Eigenvalues --- 0.02351 0.02351 0.27470 0.76963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99493 0.00507 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.43D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17425 -0.00001 -0.00002 0.00000 -0.00002 2.17423 R2 2.17425 -0.00001 -0.00002 0.00000 -0.00002 2.17423 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.321886D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1506 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -1.150564 3 9 0 0.000000 0.000000 1.150564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 1.150564 0.000000 3 F 1.150564 2.301128 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.150564 3 9 0 0.000000 0.000000 -1.150564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0472768 10.0472768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.27725 -24.27725 -0.78373 -0.73927 -0.16896 Alpha occ. eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 Alpha virt. eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 Alpha virt. eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 Alpha virt. eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 Alpha virt. eigenvalues -- 2.20681 2.20714 2.20714 2.31015 3.13924 Alpha virt. eigenvalues -- 3.13924 3.49322 3.82782 4.40076 4.62555 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.27725 -24.27725 -0.78373 -0.73927 -0.16896 1 1 H 1S 0.00061 0.00000 0.09686 0.00000 -0.23785 2 2S -0.00170 0.00000 0.04475 0.00000 -0.17051 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00086 0.00000 0.01928 0.00000 6 2 F 1S 0.70212 0.70220 -0.15946 -0.16994 -0.04772 7 2S 0.01362 0.01402 0.34540 0.35745 0.07011 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00023 -0.00020 -0.04251 -0.01918 0.36988 11 3S 0.01160 0.01002 0.35188 0.41413 0.23465 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ -0.00010 0.00024 -0.01612 -0.00721 0.25462 15 4XX -0.00580 -0.00551 0.00432 -0.00088 -0.01278 16 4YY -0.00580 -0.00551 0.00432 -0.00088 -0.01278 17 4ZZ -0.00602 -0.00585 0.01357 0.00206 -0.03280 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.70212 -0.70220 -0.15946 0.16994 -0.04772 22 2S 0.01362 -0.01402 0.34540 -0.35745 0.07011 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00023 -0.00020 0.04251 -0.01918 -0.36988 26 3S 0.01160 -0.01002 0.35188 -0.41413 0.23465 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00010 0.00024 0.01612 -0.00721 -0.25462 30 4XX -0.00580 0.00551 0.00432 0.00088 -0.01278 31 4YY -0.00580 0.00551 0.00432 0.00088 -0.01278 32 4ZZ -0.00602 0.00585 0.01357 -0.00206 -0.03280 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.01831 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.01831 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03262 6 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00577 7 2S 0.00000 0.00000 0.00000 0.00000 -0.02455 8 2PX 0.44595 0.00000 0.46046 0.00000 0.00000 9 2PY 0.00000 0.44595 0.00000 0.46046 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 11 3S 0.00000 0.00000 0.00000 0.00000 0.07637 12 3PX 0.36190 0.00000 0.35820 0.00000 0.00000 13 3PY 0.00000 0.36190 0.00000 0.35820 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 15 4XX 0.00000 0.00000 0.00000 0.00000 -0.01594 16 4YY 0.00000 0.00000 0.00000 0.00000 -0.01594 17 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02247 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ -0.01080 0.00000 -0.00583 0.00000 0.00000 20 4YZ 0.00000 -0.01080 0.00000 -0.00583 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00577 22 2S 0.00000 0.00000 0.00000 0.00000 0.02455 23 2PX 0.44595 0.00000 -0.46046 0.00000 0.00000 24 2PY 0.00000 0.44595 0.00000 -0.46046 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 26 3S 0.00000 0.00000 0.00000 0.00000 -0.07637 27 3PX 0.36190 0.00000 -0.35820 0.00000 0.00000 28 3PY 0.00000 0.36190 0.00000 -0.35820 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 30 4XX 0.00000 0.00000 0.00000 0.00000 0.01594 31 4YY 0.00000 0.00000 0.00000 0.00000 0.01594 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02247 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01080 0.00000 -0.00583 0.00000 0.00000 35 4YZ 0.00000 0.01080 0.00000 -0.00583 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 1 1 H 1S 0.12223 -1.02284 0.00000 0.00000 0.00000 2 2S 1.69894 1.19622 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.15192 4 3PY 0.00000 0.00000 0.00000 0.15192 0.00000 5 3PZ 0.00000 0.00000 0.07175 0.00000 0.00000 6 2 F 1S 0.07602 -0.00044 -0.06280 0.00000 0.00000 7 2S -0.13221 0.12474 -1.24942 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 0.00000 -0.65557 9 2PY 0.00000 0.00000 0.00000 -0.65557 0.00000 10 2PZ 0.23277 -0.33254 -0.27441 0.00000 0.00000 11 3S -0.69424 -0.43686 2.41089 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.00000 0.65616 13 3PY 0.00000 0.00000 0.00000 0.65616 0.00000 14 3PZ 0.44224 0.15888 0.27485 0.00000 0.00000 15 4XX 0.02214 0.10329 -0.56794 0.00000 0.00000 16 4YY 0.02214 0.10329 -0.56794 0.00000 0.00000 17 4ZZ 0.00273 -0.12149 -0.64033 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 -0.08518 20 4YZ 0.00000 0.00000 0.00000 -0.08518 0.00000 21 3 F 1S 0.07602 -0.00044 0.06280 0.00000 0.00000 22 2S -0.13221 0.12474 1.24942 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.65557 24 2PY 0.00000 0.00000 0.00000 -0.65557 0.00000 25 2PZ -0.23277 0.33254 -0.27441 0.00000 0.00000 26 3S -0.69424 -0.43686 -2.41089 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.65616 28 3PY 0.00000 0.00000 0.00000 0.65616 0.00000 29 3PZ -0.44224 -0.15888 0.27485 0.00000 0.00000 30 4XX 0.02214 0.10329 0.56794 0.00000 0.00000 31 4YY 0.02214 0.10329 0.56794 0.00000 0.00000 32 4ZZ 0.00273 -0.12149 0.64033 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.08518 35 4YZ 0.00000 0.00000 0.00000 0.08518 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 1 1 H 1S 0.38010 0.00000 0.00000 0.00000 0.00000 2 2S -0.69268 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 -0.47257 5 3PZ 0.00000 0.00000 0.00000 -0.24236 0.00000 6 2 F 1S -0.05211 0.00000 0.00000 -0.02940 0.00000 7 2S -0.92486 0.00000 0.00000 -0.58940 0.00000 8 2PX 0.00000 -0.67679 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 -0.67679 0.00000 -0.17138 10 2PZ -0.49090 0.00000 0.00000 0.56270 0.00000 11 3S 1.96948 0.00000 0.00000 1.13779 0.00000 12 3PX 0.00000 0.75163 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.75163 0.00000 0.27667 14 3PZ 0.47276 0.00000 0.00000 -0.85044 0.00000 15 4XX -0.45815 0.00000 0.00000 -0.13165 0.00000 16 4YY -0.45815 0.00000 0.00000 -0.13165 0.00000 17 4ZZ -0.34542 0.00000 0.00000 -0.38522 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.03430 0.00000 0.50667 21 3 F 1S -0.05211 0.00000 0.00000 0.02940 0.00000 22 2S -0.92486 0.00000 0.00000 0.58940 0.00000 23 2PX 0.00000 0.67679 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.67679 0.00000 -0.17138 25 2PZ 0.49090 0.00000 0.00000 0.56270 0.00000 26 3S 1.96948 0.00000 0.00000 -1.13779 0.00000 27 3PX 0.00000 -0.75163 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.75163 0.00000 0.27667 29 3PZ -0.47276 0.00000 0.00000 -0.85044 0.00000 30 4XX -0.45815 0.00000 0.00000 0.13165 0.00000 31 4YY -0.45815 0.00000 0.00000 0.13165 0.00000 32 4ZZ -0.34542 0.00000 0.00000 0.38522 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.03430 0.00000 -0.50667 21 22 23 24 25 (PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 1 1 H 1S 0.00000 -0.01526 0.00000 0.00000 0.00000 2 2S 0.00000 -1.78995 0.00000 0.00000 0.00000 3 3PX -0.47257 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 7 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 8 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.30291 0.00000 0.00000 0.00000 11 3S 0.00000 2.75733 0.00000 0.00000 0.00000 12 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 -0.77006 0.00000 0.00000 0.00000 15 4XX 0.00000 -0.21474 0.61221 0.00000 0.61253 16 4YY 0.00000 -0.21474 -0.61221 0.00000 -0.61253 17 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 19 4XZ 0.50667 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 22 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 23 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.30291 0.00000 0.00000 0.00000 26 3S 0.00000 2.75733 0.00000 0.00000 0.00000 27 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.77006 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.21474 0.61221 0.00000 -0.61253 31 4YY 0.00000 -0.21474 -0.61221 0.00000 0.61253 32 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 34 4XZ -0.50667 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTU)-- (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.20681 2.20714 2.20714 2.31015 3.13924 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.99566 5 3PZ 0.00000 0.00000 0.00000 0.18377 0.00000 6 2 F 1S 0.00000 0.00000 0.00000 0.02730 0.00000 7 2S 0.00000 0.00000 0.00000 -0.30722 0.00000 8 2PX 0.00000 0.04532 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.04532 0.00000 0.08831 10 2PZ 0.00000 0.00000 0.00000 0.28246 0.00000 11 3S 0.00000 0.00000 0.00000 0.28065 0.00000 12 3PX 0.00000 -0.05146 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 -0.05146 0.00000 -0.23856 14 3PZ 0.00000 0.00000 0.00000 -0.30403 0.00000 15 4XX 0.00000 0.00000 0.00000 -0.29285 0.00000 16 4YY 0.00000 0.00000 0.00000 -0.29285 0.00000 17 4ZZ 0.00000 0.00000 0.00000 0.57989 0.00000 18 4XY 0.70729 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.70903 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.70903 0.00000 0.55046 21 3 F 1S 0.00000 0.00000 0.00000 -0.02730 0.00000 22 2S 0.00000 0.00000 0.00000 0.30722 0.00000 23 2PX 0.00000 -0.04532 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.04532 0.00000 0.08831 25 2PZ 0.00000 0.00000 0.00000 0.28246 0.00000 26 3S 0.00000 0.00000 0.00000 -0.28065 0.00000 27 3PX 0.00000 0.05146 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.05146 0.00000 -0.23856 29 3PZ 0.00000 0.00000 0.00000 -0.30403 0.00000 30 4XX 0.00000 0.00000 0.00000 0.29285 0.00000 31 4YY 0.00000 0.00000 0.00000 0.29285 0.00000 32 4ZZ 0.00000 0.00000 0.00000 -0.57989 0.00000 33 4XY -0.70729 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.70903 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.70903 0.00000 -0.55046 31 32 33 34 35 (PIU)--V (SGG)--V (SGU)--V (SGU)--V (SGG)--V Eigenvalues -- 3.13924 3.49322 3.82782 4.40076 4.62555 1 1 H 1S 0.00000 1.42432 0.00000 0.00000 -0.70550 2 2S 0.00000 0.84429 0.00000 0.00000 -2.32247 3 3PX 0.99566 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.56514 1.74707 0.00000 6 2 F 1S 0.00000 -0.04165 -0.35384 -0.12462 -0.49759 7 2S 0.00000 0.71875 -0.61834 0.01180 -1.66312 8 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 -0.22934 0.07607 0.10277 0.25314 11 3S 0.00000 -1.06807 3.49661 0.81470 6.69004 12 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.90655 -0.44092 0.64322 -1.02595 15 4XX 0.00000 0.22978 -1.51113 -0.27022 -2.11281 16 4YY 0.00000 0.22978 -1.51113 -0.27022 -2.11281 17 4ZZ 0.00000 -0.82754 -0.92418 -1.36664 -1.66515 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.55046 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.04165 0.35384 0.12462 -0.49759 22 2S 0.00000 0.71875 0.61834 -0.01180 -1.66312 23 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.22934 0.07607 0.10277 -0.25314 26 3S 0.00000 -1.06807 -3.49661 -0.81470 6.69004 27 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.90655 -0.44092 0.64322 1.02595 30 4XX 0.00000 0.22978 1.51113 0.27022 -2.11281 31 4YY 0.00000 0.22978 1.51113 0.27022 -2.11281 32 4ZZ 0.00000 -0.82754 0.92418 1.36664 -1.66515 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.55046 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.13191 2 2S 0.08978 0.06216 3 3PX 0.00000 0.00000 0.00067 4 3PY 0.00000 0.00000 0.00000 0.00067 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 6 2 F 1S -0.00733 -0.00039 0.00000 0.00000 -0.00497 7 2S 0.03358 0.00696 0.00000 0.00000 0.01541 8 2PX 0.00000 0.00000 0.01633 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.01633 0.00000 10 2PZ -0.18419 -0.12994 0.00000 0.00000 -0.03158 11 3S -0.04344 -0.04857 0.00000 0.00000 0.01100 12 3PX 0.00000 0.00000 0.01325 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.01325 0.00000 14 3PZ -0.12425 -0.08827 0.00000 0.00000 -0.02328 15 4XX 0.00691 0.00477 0.00000 0.00000 0.00100 16 4YY 0.00691 0.00477 0.00000 0.00000 0.00100 17 4ZZ 0.01823 0.01242 0.00000 0.00000 0.00153 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 -0.00040 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00000 21 3 F 1S -0.00733 -0.00039 0.00000 0.00000 0.00497 22 2S 0.03358 0.00696 0.00000 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4XZ 0.00000 0.01199 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.01199 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00180 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.13191 2 2S 0.05910 0.06216 3 3PX 0.00000 0.00000 0.00067 4 3PY 0.00000 0.00000 0.00000 0.00067 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 6 2 F 1S -0.00009 -0.00002 0.00000 0.00000 -0.00007 7 2S 0.00352 0.00181 0.00000 0.00000 0.00238 8 2PX 0.00000 0.00000 0.00071 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00071 0.00000 10 2PZ 0.02398 0.01394 0.00000 0.00000 0.00674 11 3S -0.01239 -0.02556 0.00000 0.00000 0.00274 12 3PX 0.00000 0.00000 0.00254 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00254 0.00000 14 3PZ 0.06134 0.03753 0.00000 0.00000 0.00694 15 4XX 0.00068 0.00157 0.00000 0.00000 0.00010 16 4YY 0.00068 0.00157 0.00000 0.00000 0.00010 17 4ZZ 0.00745 0.00514 0.00000 0.00000 0.00067 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 21 3 F 1S -0.00009 -0.00002 0.00000 0.00000 -0.00007 22 2S 0.00352 0.00181 0.00000 0.00000 0.00238 23 2PX 0.00000 0.00000 0.00071 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00071 0.00000 25 2PZ 0.02398 0.01394 0.00000 0.00000 0.00674 26 3S -0.01239 -0.02556 0.00000 0.00000 0.00274 27 3PX 0.00000 0.00000 0.00254 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00254 0.00000 29 3PZ 0.06134 0.03753 0.00000 0.00000 0.00694 30 4XX 0.00068 0.00157 0.00000 0.00000 0.00010 31 4YY 0.00068 0.00157 0.00000 0.00000 0.00010 32 4ZZ 0.00745 0.00514 0.00000 0.00000 0.00067 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 6 7 8 9 10 6 2 F 1S 2.08537 7 2S -0.04868 0.50594 8 2PX 0.00000 0.00000 0.82179 9 2PY 0.00000 0.00000 0.00000 0.82179 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 11 3S -0.04220 0.43435 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 15 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 16 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 17 4ZZ -0.00042 0.00314 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 3S 0.00000 -0.00006 0.00000 0.00000 -0.00050 27 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00002 -0.00074 0.00000 0.00000 -0.00308 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3S 0.71290 12 3PX 0.00000 0.51856 13 3PY 0.00000 0.00000 0.51856 14 3PZ 0.00000 0.00000 0.00000 0.37907 15 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 16 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 17 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00002 0.00000 22 2S -0.00006 0.00000 0.00000 -0.00074 0.00000 23 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PZ -0.00050 0.00000 0.00000 -0.00308 0.00000 26 3S 0.00011 0.00000 0.00000 -0.00530 0.00000 27 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 29 3PZ -0.00530 0.00000 0.00000 -0.02318 -0.00011 30 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4ZZ -0.00014 0.00000 0.00000 0.00013 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 16 17 18 19 20 16 4YY 0.00100 17 4ZZ 0.00060 0.00368 18 4XY 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00030 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 29 3PZ -0.00011 0.00013 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 F 1S 2.08537 22 2S -0.04868 0.50594 23 2PX 0.00000 0.00000 0.82179 24 2PY 0.00000 0.00000 0.00000 0.82179 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 26 3S -0.04220 0.43435 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 30 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 31 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 32 4ZZ -0.00042 0.00314 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.71290 27 3PX 0.00000 0.51856 28 3PY 0.00000 0.00000 0.51856 29 3PZ 0.00000 0.00000 0.00000 0.37907 30 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 31 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 32 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00060 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 H 1S 0.36137 2 2S 0.19321 3 3PX 0.00737 4 3PY 0.00737 5 3PZ 0.04211 6 2 F 1S 1.99320 7 2S 0.90260 8 2PX 1.14850 9 2PY 1.14850 10 2PZ 1.02756 11 3S 1.04938 12 3PX 0.84735 13 3PY 0.84735 14 3PZ 0.71400 15 4XX -0.00022 16 4YY -0.00022 17 4ZZ 0.01537 18 4XY 0.00000 19 4XZ 0.00047 20 4YZ 0.00047 21 3 F 1S 1.99320 22 2S 0.90260 23 2PX 1.14850 24 2PY 1.14850 25 2PZ 1.02756 26 3S 1.04938 27 3PX 0.84735 28 3PY 0.84735 29 3PZ 0.71400 30 4XX -0.00022 31 4YY -0.00022 32 4ZZ 0.01537 33 4XY 0.00000 34 4XZ 0.00047 35 4YZ 0.00047 Condensed to atoms (all electrons): 1 2 3 1 H 0.316484 0.147473 0.147473 2 F 0.147473 9.589016 -0.042203 3 F 0.147473 -0.042203 9.589016 Mulliken charges: 1 1 H 0.388570 2 F -0.694285 3 F -0.694285 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.305715 3 F -0.694285 Electronic spatial extent (au): = 116.4762 Charge= -1.0000 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= -11.1861 YY= -11.1861 ZZ= -19.8398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8846 YY= 2.8846 ZZ= -5.7691 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= -6.2110 YYYY= -6.2110 ZZZZ= -100.0593 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0703 XXZZ= -16.2615 YYZZ= -16.2615 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.690581370482D+01 E-N=-5.405088156183D+02 KE= 1.993375069950D+02 Symmetry AG KE= 8.618624862025D+01 Symmetry B1G KE= 1.913247717747D-36 Symmetry B2G KE= 6.269999346709D+00 Symmetry B3G KE= 6.269999346709D+00 Symmetry AU KE= 7.091601735264D-36 Symmetry B1U KE= 8.872024738079D+01 Symmetry B2U KE= 5.945506150263D+00 Symmetry B3U KE= 5.945506150263D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.277252 37.082727 2 (SGU)--O -24.277251 37.085994 3 (SGG)--O -0.783725 3.535566 4 (SGU)--O -0.739266 3.969002 5 (SGG)--O -0.168962 2.474831 6 (PIU)--O -0.027017 2.972753 7 (PIU)--O -0.027017 2.972753 8 (PIG)--O -0.007709 3.135000 9 (PIG)--O -0.007709 3.135000 10 (SGU)--O -0.007449 3.305128 11 (SGG)--V 0.518217 2.011359 12 (SGG)--V 0.985512 2.793113 13 (SGU)--V 1.295798 2.695208 14 (PIU)--V 1.432700 4.612556 15 (PIU)--V 1.432700 4.612556 16 (SGG)--V 1.460672 3.609539 17 (PIG)--V 1.562191 4.784348 18 (PIG)--V 1.562191 4.784348 19 (SGU)--V 1.728141 4.030289 20 (PIU)--V 1.905804 2.591981 21 (PIU)--V 1.905804 2.591981 22 (SGG)--V 2.169468 3.550881 23 (DLTG)--V 2.200883 2.796862 24 (DLTG)--V 2.200883 2.796862 25 (DLTU)--V 2.206806 2.803142 26 (DLTU)--V 2.206806 2.803142 27 (PIG)--V 2.207142 2.855724 28 (PIG)--V 2.207142 2.855724 29 (SGU)--V 2.310152 3.800520 30 (PIU)--V 3.139245 3.756430 31 (PIU)--V 3.139245 3.756430 32 (SGG)--V 3.493220 5.680439 33 (SGU)--V 3.827818 9.560581 34 (SGU)--V 4.400757 6.153470 35 (SGG)--V 4.625549 12.012740 Total kinetic energy from orbitals= 1.993375069950D+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: cd1017_y2_HF2_optfr Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.46909 0.40691 2 H 1 S Ryd( 2S) 0.00100 0.99931 3 H 1 px Ryd( 2p) 0.00067 2.64150 4 H 1 py Ryd( 2p) 0.00067 2.64150 5 H 1 pz Ryd( 2p) 0.00106 3.81285 6 F 2 S Cor( 1S) 1.99999 -24.09548 7 F 2 S Val( 2S) 1.93599 -0.87406 8 F 2 S Ryd( 3S) 0.00032 1.94798 9 F 2 S Ryd( 4S) 0.00008 3.93681 10 F 2 px Val( 2p) 1.99915 -0.01660 11 F 2 px Ryd( 3p) 0.00012 1.53164 12 F 2 py Val( 2p) 1.99915 -0.01660 13 F 2 py Ryd( 3p) 0.00012 1.53164 14 F 2 pz Val( 2p) 1.82677 -0.01843 15 F 2 pz Ryd( 3p) 0.00012 1.98499 16 F 2 dxy Ryd( 3d) 0.00000 2.20384 17 F 2 dxz Ryd( 3d) 0.00040 2.27038 18 F 2 dyz Ryd( 3d) 0.00040 2.27038 19 F 2 dx2y2 Ryd( 3d) 0.00000 2.20384 20 F 2 dz2 Ryd( 3d) 0.00116 2.78935 21 F 3 S Cor( 1S) 1.99999 -24.09548 22 F 3 S Val( 2S) 1.93599 -0.87406 23 F 3 S Ryd( 3S) 0.00032 1.94798 24 F 3 S Ryd( 4S) 0.00008 3.93681 25 F 3 px Val( 2p) 1.99915 -0.01660 26 F 3 px Ryd( 3p) 0.00012 1.53164 27 F 3 py Val( 2p) 1.99915 -0.01660 28 F 3 py Ryd( 3p) 0.00012 1.53164 29 F 3 pz Val( 2p) 1.82677 -0.01843 30 F 3 pz Ryd( 3p) 0.00012 1.98499 31 F 3 dxy Ryd( 3d) 0.00000 2.20384 32 F 3 dxz Ryd( 3d) 0.00040 2.27038 33 F 3 dyz Ryd( 3d) 0.00040 2.27038 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.20384 35 F 3 dz2 Ryd( 3d) 0.00116 2.78935 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.52751 0.00000 0.46909 0.00339 0.47249 F 2 -0.76376 1.99999 7.76104 0.00272 9.76376 F 3 -0.76376 1.99999 7.76104 0.00272 9.76376 ======================================================================= * Total * -1.00000 3.99998 15.99118 0.00884 20.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 15.99118 ( 99.9449% of 16) Natural Minimal Basis 19.99116 ( 99.9558% of 20) Natural Rydberg Basis 0.00884 ( 0.0442% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.47) F 2 [core]2S( 1.94)2p( 5.83) F 3 [core]2S( 1.94)2p( 5.83) 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 19.76177 0.23823 2 1 0 7 1 1 0.36 2(2) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 3(1) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 4(2) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 5(1) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 6(2) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 7(1) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 8(2) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 9(1) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 10(2) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 11(1) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 15.76179 ( 98.511% of 16) ================== ============================ Total Lewis 19.76177 ( 98.809% of 20) ----------------------------------------------------- Valence non-Lewis 0.23321 ( 1.166% of 20) Rydberg non-Lewis 0.00502 ( 0.025% of 20) ================== ============================ Total non-Lewis 0.23823 ( 1.191% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99990) BD ( 1) H 1 - F 2 ( 13.31%) 0.3648* H 1 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0000 0.0000 0.0000 -0.0415 ( 86.69%) 0.9311* F 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 -0.5196 0.0116 0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0251 2. (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 3. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99952) LP ( 1) 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0000 5. (1.99952) 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 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 6. (1.99948) LP ( 3) F 2 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.5196 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 7. (1.99952) LP ( 1) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 8. (1.99952) LP ( 2) F 3 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 9. (1.99948) LP ( 3) F 3 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5196 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 10. (1.76483) LP ( 4) F 3 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0117 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8540 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0246 11. (0.00186) RY*( 1) H 1 s( 0.17%)p99.99( 99.83%) 0.0415 -0.0001 0.0000 0.0000 -0.9991 12. (0.00100) RY*( 2) H 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 -0.0001 13. (0.00067) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 14. (0.00067) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 15. (0.00014) RY*( 1) F 2 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 0.0000 16. (0.00014) RY*( 2) F 2 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 17. (0.00013) RY*( 3) F 2 s( 65.39%)p 0.15( 10.03%)d 0.38( 24.58%) 0.0000 0.0053 -0.1102 0.8011 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.3163 0.0000 0.0000 0.0000 0.0000 -0.4958 18. (0.00000) RY*( 4) F 2 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 19. (0.00000) RY*( 5) F 2 s( 13.54%)p 6.39( 86.46%)d 0.00( 0.00%) 20. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 22. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 23. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(10) F 2 s( 21.51%)p 0.16( 3.44%)d 3.49( 75.05%) 25. (0.00014) RY*( 1) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 26. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 0.0000 27. (0.00012) RY*( 3) F 3 s( 65.31%)p 0.15( 10.00%)d 0.38( 24.69%) 0.0000 0.0048 -0.1100 0.8006 0.0000 0.0000 0.0000 0.0000 0.0131 0.3159 0.0000 0.0000 0.0000 0.0000 -0.4969 28. (0.00000) RY*( 4) F 3 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 29. (0.00000) RY*( 5) F 3 s( 13.53%)p 6.39( 86.47%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 21.59%)p 0.16( 3.46%)d 3.47( 74.95%) 35. (0.23321) BD*( 1) H 1 - F 2 ( 86.69%) 0.9311* H 1 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0000 0.0000 0.0000 -0.0415 ( 13.31%) -0.3648* F 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 -0.5196 0.0116 0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0251 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 ======================================================================================== 4. LP ( 1) F 2 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 2 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - F 2 / 35. BD*( 1) H 1 - F 2 1.64 0.97 0.038 6. LP ( 3) F 2 / 12. RY*( 2) H 1 0.62 1.65 0.029 35. BD*( 1) H 1 - F 2 / 11. RY*( 1) H 1 1.03 3.24 0.150 35. BD*( 1) H 1 - F 2 / 12. RY*( 2) H 1 15.89 0.43 0.216 35. BD*( 1) H 1 - F 2 / 17. RY*( 3) F 2 0.81 2.62 0.121 35. BD*( 1) H 1 - F 2 / 24. RY*( 10) F 2 0.63 2.52 0.104 from unit 1 to unit 2 1. BD ( 1) H 1 - F 2 / 27. RY*( 3) F 3 0.20 3.59 0.024 4. LP ( 1) F 2 / 26. RY*( 2) F 3 0.07 1.83 0.010 5. LP ( 2) F 2 / 25. RY*( 1) F 3 0.07 1.83 0.010 35. BD*( 1) H 1 - F 2 / 27. RY*( 3) F 3 0.58 2.62 0.102 35. BD*( 1) H 1 - F 2 / 28. RY*( 4) F 3 0.16 1.33 0.038 35. BD*( 1) H 1 - F 2 / 34. RY*( 10) F 3 0.15 2.52 0.051 from unit 2 to unit 1 3. CR ( 1) F 3 / 12. RY*( 2) H 1 0.24 25.09 0.070 3. CR ( 1) F 3 / 35. BD*( 1) H 1 - F 2 6.22 24.66 0.372 7. LP ( 1) F 3 / 14. RY*( 4) H 1 0.46 2.66 0.031 7. LP ( 1) F 3 / 15. RY*( 1) F 2 0.07 1.83 0.010 8. LP ( 2) F 3 / 13. RY*( 3) H 1 0.46 2.66 0.031 8. LP ( 2) F 3 / 16. RY*( 2) F 2 0.07 1.83 0.010 9. LP ( 3) F 3 / 12. RY*( 2) H 1 0.62 1.65 0.029 9. LP ( 3) F 3 / 35. BD*( 1) H 1 - F 2 16.40 1.21 0.134 10. LP ( 4) F 3 / 11. RY*( 1) H 1 1.80 4.05 0.081 10. LP ( 4) F 3 / 12. RY*( 2) H 1 4.58 1.24 0.072 10. LP ( 4) F 3 / 17. RY*( 3) F 2 0.07 3.43 0.015 10. LP ( 4) F 3 / 18. RY*( 4) F 2 0.13 2.14 0.016 10. LP ( 4) F 3 / 24. RY*( 10) F 2 0.18 3.33 0.023 10. LP ( 4) F 3 / 35. BD*( 1) H 1 - F 2 172.71 0.81 0.334 within unit 2 10. LP ( 4) F 3 / 27. RY*( 3) F 3 0.52 3.43 0.040 10. LP ( 4) F 3 / 34. RY*( 10) F 3 0.52 3.33 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) H 1 - F 2 1.99990 -0.39876 35(g),27(r) 2. CR ( 1) F 2 1.99999 -24.09552 4. LP ( 1) F 2 1.99952 -0.01687 26(r) 5. LP ( 2) F 2 1.99952 -0.01687 25(r) 6. LP ( 3) F 2 1.99948 -0.64699 12(v) 11. RY*( 1) H 1 0.00186 3.80699 12. RY*( 2) H 1 0.00100 0.99931 13. RY*( 3) H 1 0.00067 2.64150 14. RY*( 4) H 1 0.00067 2.64150 15. RY*( 1) F 2 0.00014 1.81280 16. RY*( 2) F 2 0.00014 1.81280 17. RY*( 3) F 2 0.00013 3.18769 18. RY*( 4) F 2 0.00000 1.89469 19. RY*( 5) F 2 0.00000 2.48887 20. RY*( 6) F 2 0.00000 2.20384 21. RY*( 7) F 2 0.00000 1.98950 22. RY*( 8) F 2 0.00000 1.98950 23. RY*( 9) F 2 0.00000 2.20384 24. RY*( 10) F 2 0.00000 3.08698 35. BD*( 1) H 1 - F 2 0.23321 0.56697 12(g),11(g),17(g),24(g) 27(r),28(r),34(r) ------------------------------- Total Lewis 9.99842 ( 97.6767%) Valence non-Lewis 0.23321 ( 2.2783%) Rydberg non-Lewis 0.00461 ( 0.0450%) ------------------------------- Total unit 1 10.23624 (100.0000%) Charge unit 1 -0.23624 Molecular unit 2 (F) 3. CR ( 1) F 3 1.99999 -24.09553 35(r),12(r) 7. LP ( 1) F 3 1.99952 -0.01687 14(r),15(r) 8. LP ( 2) F 3 1.99952 -0.01687 13(r),16(r) 9. LP ( 3) F 3 1.99948 -0.64700 35(r),12(r) 10. LP ( 4) F 3 1.76483 -0.24462 35(r),12(r),11(r),27(g) 34(g),24(r),18(r),17(r) 25. RY*( 1) F 3 0.00014 1.81280 26. RY*( 2) F 3 0.00014 1.81280 27. RY*( 3) F 3 0.00012 3.18735 28. RY*( 4) F 3 0.00000 1.89465 29. RY*( 5) F 3 0.00000 2.48840 30. RY*( 6) F 3 0.00000 2.20384 31. RY*( 7) F 3 0.00000 1.98950 32. RY*( 8) F 3 0.00000 1.98950 33. RY*( 9) F 3 0.00000 2.20384 34. RY*( 10) F 3 0.00000 3.08792 ------------------------------- Total Lewis 9.76335 ( 99.9958%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00041 ( 0.0042%) ------------------------------- Total unit 2 9.76376 (100.0000%) Charge unit 2 -0.76376 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|F2H1(1-)|CD1 017|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||cd1017_y2_HF2_optfr||-1,1|H,0.,0.,0.|F,0.,0.,-1.1505642253| F,0.,0.,1.1505642253||Version=EM64W-G09RevD.01|State=1-SGG|HF=-200.289 9904|RMSD=1.106e-009|RMSF=2.841e-006|Dipole=0.,0.,0.|Quadrupole=2.1445 94,2.144594,-4.2891881,0.,0.,0.|PG=D*H [O(H1),C*(F1.F1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:15:59 2019. 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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.chk" ------------------- cd1017_y2_HF2_optfr ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0. F,0,0.,0.,-1.1505642253 F,0,0.,0.,1.1505642253 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1506 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 -1.150564 3 9 0 0.000000 0.000000 1.150564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 F 1.150564 0.000000 3 F 1.150564 2.301128 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.150564 3 9 0 0.000000 0.000000 -1.150564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0472768 10.0472768 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9058137048 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.91D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\KHF2\cd1017_y2_HF2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=1085285. 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) = -200.289990376 A.U. after 1 cycles NFock= 1 Conv=0.44D-10 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 35 NOA= 10 NOB= 10 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1062166. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.78D-15 1.11D-08 XBig12= 3.98D+00 1.73D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.78D-15 1.11D-08 XBig12= 4.20D-01 2.67D-01. 9 vectors produced by pass 2 Test12= 2.78D-15 1.11D-08 XBig12= 9.38D-04 1.52D-02. 9 vectors produced by pass 3 Test12= 2.78D-15 1.11D-08 XBig12= 1.12D-06 3.60D-04. 9 vectors produced by pass 4 Test12= 2.78D-15 1.11D-08 XBig12= 1.03D-09 1.37D-05. 4 vectors produced by pass 5 Test12= 2.78D-15 1.11D-08 XBig12= 3.05D-12 8.26D-07. 1 vectors produced by pass 6 Test12= 2.78D-15 1.11D-08 XBig12= 1.02D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.66D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 6.06 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) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.27725 -24.27725 -0.78373 -0.73927 -0.16896 Alpha occ. eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 Alpha virt. eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 Alpha virt. eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 Alpha virt. eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 Alpha virt. eigenvalues -- 2.20681 2.20714 2.20714 2.31015 3.13924 Alpha virt. eigenvalues -- 3.13924 3.49322 3.82782 4.40076 4.62555 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.27725 -24.27725 -0.78373 -0.73927 -0.16896 1 1 H 1S 0.00061 0.00000 0.09686 0.00000 -0.23785 2 2S -0.00170 0.00000 0.04475 0.00000 -0.17051 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00086 0.00000 0.01928 0.00000 6 2 F 1S 0.70212 0.70220 -0.15946 -0.16994 -0.04772 7 2S 0.01362 0.01402 0.34540 0.35745 0.07011 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00023 -0.00020 -0.04251 -0.01918 0.36988 11 3S 0.01160 0.01002 0.35188 0.41413 0.23465 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ -0.00010 0.00024 -0.01612 -0.00721 0.25462 15 4XX -0.00580 -0.00551 0.00432 -0.00088 -0.01278 16 4YY -0.00580 -0.00551 0.00432 -0.00088 -0.01278 17 4ZZ -0.00602 -0.00585 0.01357 0.00206 -0.03280 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.70212 -0.70220 -0.15946 0.16994 -0.04772 22 2S 0.01362 -0.01402 0.34540 -0.35745 0.07011 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00023 -0.00020 0.04251 -0.01918 -0.36988 26 3S 0.01160 -0.01002 0.35188 -0.41413 0.23465 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00010 0.00024 0.01612 -0.00721 -0.25462 30 4XX -0.00580 0.00551 0.00432 0.00088 -0.01278 31 4YY -0.00580 0.00551 0.00432 0.00088 -0.01278 32 4ZZ -0.00602 0.00585 0.01357 -0.00206 -0.03280 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.01831 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.01831 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03262 6 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00577 7 2S 0.00000 0.00000 0.00000 0.00000 -0.02455 8 2PX 0.44595 0.00000 0.46046 0.00000 0.00000 9 2PY 0.00000 0.44595 0.00000 0.46046 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 11 3S 0.00000 0.00000 0.00000 0.00000 0.07637 12 3PX 0.36190 0.00000 0.35820 0.00000 0.00000 13 3PY 0.00000 0.36190 0.00000 0.35820 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 15 4XX 0.00000 0.00000 0.00000 0.00000 -0.01594 16 4YY 0.00000 0.00000 0.00000 0.00000 -0.01594 17 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02247 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ -0.01080 0.00000 -0.00583 0.00000 0.00000 20 4YZ 0.00000 -0.01080 0.00000 -0.00583 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00577 22 2S 0.00000 0.00000 0.00000 0.00000 0.02455 23 2PX 0.44595 0.00000 -0.46046 0.00000 0.00000 24 2PY 0.00000 0.44595 0.00000 -0.46046 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 26 3S 0.00000 0.00000 0.00000 0.00000 -0.07637 27 3PX 0.36190 0.00000 -0.35820 0.00000 0.00000 28 3PY 0.00000 0.36190 0.00000 -0.35820 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 30 4XX 0.00000 0.00000 0.00000 0.00000 0.01594 31 4YY 0.00000 0.00000 0.00000 0.00000 0.01594 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02247 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01080 0.00000 -0.00583 0.00000 0.00000 35 4YZ 0.00000 0.01080 0.00000 -0.00583 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 1 1 H 1S 0.12223 -1.02284 0.00000 0.00000 0.00000 2 2S 1.69894 1.19622 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.15192 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.15192 5 3PZ 0.00000 0.00000 0.07175 0.00000 0.00000 6 2 F 1S 0.07602 -0.00044 -0.06280 0.00000 0.00000 7 2S -0.13221 0.12474 -1.24942 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 -0.65557 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 -0.65557 10 2PZ 0.23277 -0.33254 -0.27441 0.00000 0.00000 11 3S -0.69424 -0.43686 2.41089 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.65616 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.65616 14 3PZ 0.44224 0.15888 0.27485 0.00000 0.00000 15 4XX 0.02214 0.10329 -0.56794 0.00000 0.00000 16 4YY 0.02214 0.10329 -0.56794 0.00000 0.00000 17 4ZZ 0.00273 -0.12149 -0.64033 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 -0.08518 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 -0.08518 21 3 F 1S 0.07602 -0.00044 0.06280 0.00000 0.00000 22 2S -0.13221 0.12474 1.24942 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 -0.65557 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.65557 25 2PZ -0.23277 0.33254 -0.27441 0.00000 0.00000 26 3S -0.69424 -0.43686 -2.41089 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.65616 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.65616 29 3PZ -0.44224 -0.15888 0.27485 0.00000 0.00000 30 4XX 0.02214 0.10329 0.56794 0.00000 0.00000 31 4YY 0.02214 0.10329 0.56794 0.00000 0.00000 32 4ZZ 0.00273 -0.12149 0.64033 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.08518 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.08518 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 1 1 H 1S 0.38010 0.00000 0.00000 0.00000 0.00000 2 2S -0.69268 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 -0.47257 5 3PZ 0.00000 0.00000 0.00000 -0.24236 0.00000 6 2 F 1S -0.05211 0.00000 0.00000 -0.02940 0.00000 7 2S -0.92486 0.00000 0.00000 -0.58940 0.00000 8 2PX 0.00000 -0.67679 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 -0.67679 0.00000 -0.17138 10 2PZ -0.49090 0.00000 0.00000 0.56270 0.00000 11 3S 1.96948 0.00000 0.00000 1.13779 0.00000 12 3PX 0.00000 0.75163 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.75163 0.00000 0.27667 14 3PZ 0.47276 0.00000 0.00000 -0.85044 0.00000 15 4XX -0.45815 0.00000 0.00000 -0.13165 0.00000 16 4YY -0.45815 0.00000 0.00000 -0.13165 0.00000 17 4ZZ -0.34542 0.00000 0.00000 -0.38522 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.03430 0.00000 0.50667 21 3 F 1S -0.05211 0.00000 0.00000 0.02940 0.00000 22 2S -0.92486 0.00000 0.00000 0.58940 0.00000 23 2PX 0.00000 0.67679 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.67679 0.00000 -0.17138 25 2PZ 0.49090 0.00000 0.00000 0.56270 0.00000 26 3S 1.96948 0.00000 0.00000 -1.13779 0.00000 27 3PX 0.00000 -0.75163 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.75163 0.00000 0.27667 29 3PZ -0.47276 0.00000 0.00000 -0.85044 0.00000 30 4XX -0.45815 0.00000 0.00000 0.13165 0.00000 31 4YY -0.45815 0.00000 0.00000 0.13165 0.00000 32 4ZZ -0.34542 0.00000 0.00000 0.38522 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.03430 0.00000 -0.50667 21 22 23 24 25 (PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 1 1 H 1S 0.00000 -0.01526 0.00000 0.00000 0.00000 2 2S 0.00000 -1.78995 0.00000 0.00000 0.00000 3 3PX -0.47257 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 7 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 8 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.30291 0.00000 0.00000 0.00000 11 3S 0.00000 2.75733 0.00000 0.00000 0.00000 12 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 -0.77006 0.00000 0.00000 0.00000 15 4XX 0.00000 -0.21474 0.61221 0.00000 0.61253 16 4YY 0.00000 -0.21474 -0.61221 0.00000 -0.61253 17 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 19 4XZ 0.50667 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 22 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 23 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.30291 0.00000 0.00000 0.00000 26 3S 0.00000 2.75733 0.00000 0.00000 0.00000 27 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.77006 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.21474 0.61221 0.00000 -0.61253 31 4YY 0.00000 -0.21474 -0.61221 0.00000 0.61253 32 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 34 4XZ -0.50667 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTU)-- (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.20681 2.20714 2.20714 2.31015 3.13924 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.99566 5 3PZ 0.00000 0.00000 0.00000 0.18377 0.00000 6 2 F 1S 0.00000 0.00000 0.00000 0.02730 0.00000 7 2S 0.00000 0.00000 0.00000 -0.30722 0.00000 8 2PX 0.00000 0.00000 0.04532 0.00000 0.00000 9 2PY 0.00000 0.04532 0.00000 0.00000 0.08831 10 2PZ 0.00000 0.00000 0.00000 0.28246 0.00000 11 3S 0.00000 0.00000 0.00000 0.28065 0.00000 12 3PX 0.00000 0.00000 -0.05146 0.00000 0.00000 13 3PY 0.00000 -0.05146 0.00000 0.00000 -0.23856 14 3PZ 0.00000 0.00000 0.00000 -0.30403 0.00000 15 4XX 0.00000 0.00000 0.00000 -0.29285 0.00000 16 4YY 0.00000 0.00000 0.00000 -0.29285 0.00000 17 4ZZ 0.00000 0.00000 0.00000 0.57989 0.00000 18 4XY 0.70729 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 20 4YZ 0.00000 0.70903 0.00000 0.00000 0.55046 21 3 F 1S 0.00000 0.00000 0.00000 -0.02730 0.00000 22 2S 0.00000 0.00000 0.00000 0.30722 0.00000 23 2PX 0.00000 0.00000 -0.04532 0.00000 0.00000 24 2PY 0.00000 -0.04532 0.00000 0.00000 0.08831 25 2PZ 0.00000 0.00000 0.00000 0.28246 0.00000 26 3S 0.00000 0.00000 0.00000 -0.28065 0.00000 27 3PX 0.00000 0.00000 0.05146 0.00000 0.00000 28 3PY 0.00000 0.05146 0.00000 0.00000 -0.23856 29 3PZ 0.00000 0.00000 0.00000 -0.30403 0.00000 30 4XX 0.00000 0.00000 0.00000 0.29285 0.00000 31 4YY 0.00000 0.00000 0.00000 0.29285 0.00000 32 4ZZ 0.00000 0.00000 0.00000 -0.57989 0.00000 33 4XY -0.70729 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 35 4YZ 0.00000 0.70903 0.00000 0.00000 -0.55046 31 32 33 34 35 (PIU)--V (SGG)--V (SGU)--V (SGU)--V (SGG)--V Eigenvalues -- 3.13924 3.49322 3.82782 4.40076 4.62555 1 1 H 1S 0.00000 1.42432 0.00000 0.00000 -0.70550 2 2S 0.00000 0.84429 0.00000 0.00000 -2.32247 3 3PX 0.99566 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.56514 1.74707 0.00000 6 2 F 1S 0.00000 -0.04165 -0.35384 -0.12462 -0.49759 7 2S 0.00000 0.71875 -0.61834 0.01180 -1.66312 8 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 -0.22934 0.07607 0.10277 0.25314 11 3S 0.00000 -1.06807 3.49661 0.81470 6.69004 12 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.90655 -0.44092 0.64322 -1.02595 15 4XX 0.00000 0.22978 -1.51113 -0.27022 -2.11281 16 4YY 0.00000 0.22978 -1.51113 -0.27022 -2.11281 17 4ZZ 0.00000 -0.82754 -0.92418 -1.36664 -1.66515 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.55046 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.04165 0.35384 0.12462 -0.49759 22 2S 0.00000 0.71875 0.61834 -0.01180 -1.66312 23 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.22934 0.07607 0.10277 -0.25314 26 3S 0.00000 -1.06807 -3.49661 -0.81470 6.69004 27 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.90655 -0.44092 0.64322 1.02595 30 4XX 0.00000 0.22978 1.51113 0.27022 -2.11281 31 4YY 0.00000 0.22978 1.51113 0.27022 -2.11281 32 4ZZ 0.00000 -0.82754 0.92418 1.36664 -1.66515 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.55046 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.13191 2 2S 0.08978 0.06216 3 3PX 0.00000 0.00000 0.00067 4 3PY 0.00000 0.00000 0.00000 0.00067 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 6 2 F 1S -0.00733 -0.00039 0.00000 0.00000 -0.00497 7 2S 0.03358 0.00696 0.00000 0.00000 0.01541 8 2PX 0.00000 0.00000 0.01633 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.01633 0.00000 10 2PZ -0.18419 -0.12994 0.00000 0.00000 -0.03158 11 3S -0.04344 -0.04857 0.00000 0.00000 0.01100 12 3PX 0.00000 0.00000 0.01325 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.01325 0.00000 14 3PZ -0.12425 -0.08827 0.00000 0.00000 -0.02328 15 4XX 0.00691 0.00477 0.00000 0.00000 0.00100 16 4YY 0.00691 0.00477 0.00000 0.00000 0.00100 17 4ZZ 0.01823 0.01242 0.00000 0.00000 0.00153 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 -0.00040 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00000 21 3 F 1S -0.00733 -0.00039 0.00000 0.00000 0.00497 22 2S 0.03358 0.00696 0.00000 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0.00018 0.00000 0.00000 29 3PZ -0.00530 0.00000 0.00000 -0.02318 -0.00011 30 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4ZZ -0.00014 0.00000 0.00000 0.00013 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 16 17 18 19 20 16 4YY 0.00100 17 4ZZ 0.00060 0.00368 18 4XY 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00030 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 29 3PZ -0.00011 0.00013 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 F 1S 2.08537 22 2S -0.04868 0.50594 23 2PX 0.00000 0.00000 0.82179 24 2PY 0.00000 0.00000 0.00000 0.82179 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 26 3S -0.04220 0.43435 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 30 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 31 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 32 4ZZ -0.00042 0.00314 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.71290 27 3PX 0.00000 0.51856 28 3PY 0.00000 0.00000 0.51856 29 3PZ 0.00000 0.00000 0.00000 0.37907 30 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 31 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 32 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00060 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 H 1S 0.36137 2 2S 0.19321 3 3PX 0.00737 4 3PY 0.00737 5 3PZ 0.04211 6 2 F 1S 1.99320 7 2S 0.90260 8 2PX 1.14850 9 2PY 1.14850 10 2PZ 1.02756 11 3S 1.04938 12 3PX 0.84735 13 3PY 0.84735 14 3PZ 0.71400 15 4XX -0.00022 16 4YY -0.00022 17 4ZZ 0.01537 18 4XY 0.00000 19 4XZ 0.00047 20 4YZ 0.00047 21 3 F 1S 1.99320 22 2S 0.90260 23 2PX 1.14850 24 2PY 1.14850 25 2PZ 1.02756 26 3S 1.04938 27 3PX 0.84735 28 3PY 0.84735 29 3PZ 0.71400 30 4XX -0.00022 31 4YY -0.00022 32 4ZZ 0.01537 33 4XY 0.00000 34 4XZ 0.00047 35 4YZ 0.00047 Condensed to atoms (all electrons): 1 2 3 1 H 0.316484 0.147473 0.147473 2 F 0.147473 9.589016 -0.042203 3 F 0.147473 -0.042203 9.589016 Mulliken charges: 1 1 H 0.388570 2 F -0.694285 3 F -0.694285 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F -0.305715 3 F -0.694285 APT charges: 1 1 H 0.700396 2 F -0.850198 3 F -0.850198 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 2 F -0.149802 3 F -0.850198 Electronic spatial extent (au): = 116.4762 Charge= -1.0000 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= -11.1861 YY= -11.1861 ZZ= -19.8398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8846 YY= 2.8846 ZZ= -5.7691 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= -6.2110 YYYY= -6.2110 ZZZZ= -100.0593 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0703 XXZZ= -16.2615 YYZZ= -16.2615 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.690581370482D+01 E-N=-5.405088156421D+02 KE= 1.993375070086D+02 Symmetry AG KE= 8.618624862411D+01 Symmetry B1G KE= 1.913247689174D-36 Symmetry B2G KE= 6.269999348575D+00 Symmetry B3G KE= 6.269999348575D+00 Symmetry AU KE= 7.091601658086D-36 Symmetry B1U KE= 8.872024738178D+01 Symmetry B2U KE= 5.945506152781D+00 Symmetry B3U KE= 5.945506152781D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.277252 37.082727 2 (SGU)--O -24.277251 37.085994 3 (SGG)--O -0.783725 3.535566 4 (SGU)--O -0.739266 3.969002 5 (SGG)--O -0.168962 2.474831 6 (PIU)--O -0.027017 2.972753 7 (PIU)--O -0.027017 2.972753 8 (PIG)--O -0.007709 3.135000 9 (PIG)--O -0.007709 3.135000 10 (SGU)--O -0.007449 3.305128 11 (SGG)--V 0.518217 2.011359 12 (SGG)--V 0.985512 2.793113 13 (SGU)--V 1.295798 2.695208 14 (PIU)--V 1.432700 4.612556 15 (PIU)--V 1.432700 4.612556 16 (SGG)--V 1.460672 3.609539 17 (PIG)--V 1.562191 4.784348 18 (PIG)--V 1.562191 4.784348 19 (SGU)--V 1.728141 4.030289 20 (PIU)--V 1.905804 2.591981 21 (PIU)--V 1.905804 2.591981 22 (SGG)--V 2.169468 3.550881 23 (DLTG)--V 2.200883 2.796862 24 (DLTG)--V 2.200883 2.796862 25 (DLTU)--V 2.206806 2.803142 26 (DLTU)--V 2.206806 2.803142 27 (PIG)--V 2.207142 2.855724 28 (PIG)--V 2.207142 2.855724 29 (SGU)--V 2.310152 3.800520 30 (PIU)--V 3.139245 3.756430 31 (PIU)--V 3.139245 3.756430 32 (SGG)--V 3.493220 5.680439 33 (SGU)--V 3.827818 9.560581 34 (SGU)--V 4.400757 6.153470 35 (SGG)--V 4.625549 12.012740 Total kinetic energy from orbitals= 1.993375070086D+02 Exact polarizability: 4.127 0.000 4.127 0.000 0.000 9.931 Approx polarizability: 4.816 0.000 4.816 0.000 0.000 11.780 ******************************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: cd1017_y2_HF2_optfr Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.46909 0.40691 2 H 1 S Ryd( 2S) 0.00100 0.99931 3 H 1 px Ryd( 2p) 0.00067 2.64150 4 H 1 py Ryd( 2p) 0.00067 2.64150 5 H 1 pz Ryd( 2p) 0.00106 3.81285 6 F 2 S Cor( 1S) 1.99999 -24.09548 7 F 2 S Val( 2S) 1.93599 -0.87406 8 F 2 S Ryd( 3S) 0.00032 1.94798 9 F 2 S Ryd( 4S) 0.00008 3.93681 10 F 2 px Val( 2p) 1.99915 -0.01660 11 F 2 px Ryd( 3p) 0.00012 1.53164 12 F 2 py Val( 2p) 1.99915 -0.01660 13 F 2 py Ryd( 3p) 0.00012 1.53164 14 F 2 pz Val( 2p) 1.82677 -0.01843 15 F 2 pz Ryd( 3p) 0.00012 1.98499 16 F 2 dxy Ryd( 3d) 0.00000 2.20384 17 F 2 dxz Ryd( 3d) 0.00040 2.27038 18 F 2 dyz Ryd( 3d) 0.00040 2.27038 19 F 2 dx2y2 Ryd( 3d) 0.00000 2.20384 20 F 2 dz2 Ryd( 3d) 0.00116 2.78935 21 F 3 S Cor( 1S) 1.99999 -24.09548 22 F 3 S Val( 2S) 1.93599 -0.87406 23 F 3 S Ryd( 3S) 0.00032 1.94798 24 F 3 S Ryd( 4S) 0.00008 3.93681 25 F 3 px Val( 2p) 1.99915 -0.01660 26 F 3 px Ryd( 3p) 0.00012 1.53164 27 F 3 py Val( 2p) 1.99915 -0.01660 28 F 3 py Ryd( 3p) 0.00012 1.53164 29 F 3 pz Val( 2p) 1.82677 -0.01843 30 F 3 pz Ryd( 3p) 0.00012 1.98499 31 F 3 dxy Ryd( 3d) 0.00000 2.20384 32 F 3 dxz Ryd( 3d) 0.00040 2.27038 33 F 3 dyz Ryd( 3d) 0.00040 2.27038 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.20384 35 F 3 dz2 Ryd( 3d) 0.00116 2.78935 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.52751 0.00000 0.46909 0.00339 0.47249 F 2 -0.76376 1.99999 7.76104 0.00272 9.76376 F 3 -0.76376 1.99999 7.76104 0.00272 9.76376 ======================================================================= * Total * -1.00000 3.99998 15.99118 0.00884 20.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 15.99118 ( 99.9449% of 16) Natural Minimal Basis 19.99116 ( 99.9558% of 20) Natural Rydberg Basis 0.00884 ( 0.0442% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.47) F 2 [core]2S( 1.94)2p( 5.83) F 3 [core]2S( 1.94)2p( 5.83) 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 19.76177 0.23823 2 1 0 7 1 1 0.36 2(2) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 3(1) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 4(2) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 5(1) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 6(2) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 7(1) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 8(2) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 9(1) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 10(2) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 11(1) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 15.76179 ( 98.511% of 16) ================== ============================ Total Lewis 19.76177 ( 98.809% of 20) ----------------------------------------------------- Valence non-Lewis 0.23321 ( 1.166% of 20) Rydberg non-Lewis 0.00502 ( 0.025% of 20) ================== ============================ Total non-Lewis 0.23823 ( 1.191% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99990) BD ( 1) H 1 - F 2 ( 13.31%) 0.3648* H 1 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0000 0.0000 0.0000 -0.0415 ( 86.69%) 0.9311* F 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 -0.5196 0.0116 0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0251 2. (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 3. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99952) LP ( 1) 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0000 5. (1.99952) 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 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 6. (1.99948) LP ( 3) F 2 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.5196 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 7. (1.99952) LP ( 1) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 8. (1.99952) LP ( 2) F 3 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 9. (1.99948) LP ( 3) F 3 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5196 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 10. (1.76483) LP ( 4) F 3 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0117 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8540 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0246 11. (0.00186) RY*( 1) H 1 s( 0.17%)p99.99( 99.83%) 0.0415 -0.0001 0.0000 0.0000 -0.9991 12. (0.00100) RY*( 2) H 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 -0.0001 13. (0.00067) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 14. (0.00067) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 15. (0.00014) RY*( 1) F 2 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 0.0000 16. (0.00014) RY*( 2) F 2 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 17. (0.00013) RY*( 3) F 2 s( 65.39%)p 0.15( 10.03%)d 0.38( 24.58%) 0.0000 0.0053 -0.1102 0.8011 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.3163 0.0000 0.0000 0.0000 0.0000 -0.4958 18. (0.00000) RY*( 4) F 2 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 19. (0.00000) RY*( 5) F 2 s( 13.54%)p 6.39( 86.46%)d 0.00( 0.00%) 20. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 22. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 23. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(10) F 2 s( 21.51%)p 0.16( 3.44%)d 3.49( 75.05%) 25. (0.00014) RY*( 1) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 26. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 0.0000 27. (0.00012) RY*( 3) F 3 s( 65.31%)p 0.15( 10.00%)d 0.38( 24.69%) 0.0000 0.0048 -0.1100 0.8006 0.0000 0.0000 0.0000 0.0000 0.0131 0.3159 0.0000 0.0000 0.0000 0.0000 -0.4969 28. (0.00000) RY*( 4) F 3 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 29. (0.00000) RY*( 5) F 3 s( 13.53%)p 6.39( 86.47%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 21.59%)p 0.16( 3.46%)d 3.47( 74.95%) 35. (0.23321) BD*( 1) H 1 - F 2 ( 86.69%) 0.9311* H 1 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0000 0.0000 0.0000 -0.0415 ( 13.31%) -0.3648* F 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 -0.5196 0.0116 0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0251 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 ======================================================================================== 4. LP ( 1) F 2 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 2 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - F 2 / 35. BD*( 1) H 1 - F 2 1.64 0.97 0.038 6. LP ( 3) F 2 / 12. RY*( 2) H 1 0.62 1.65 0.029 35. BD*( 1) H 1 - F 2 / 11. RY*( 1) H 1 1.03 3.24 0.150 35. BD*( 1) H 1 - F 2 / 12. RY*( 2) H 1 15.89 0.43 0.216 35. BD*( 1) H 1 - F 2 / 17. RY*( 3) F 2 0.81 2.62 0.121 35. BD*( 1) H 1 - F 2 / 24. RY*( 10) F 2 0.63 2.52 0.104 from unit 1 to unit 2 1. BD ( 1) H 1 - F 2 / 27. RY*( 3) F 3 0.20 3.59 0.024 4. LP ( 1) F 2 / 26. RY*( 2) F 3 0.07 1.83 0.010 5. LP ( 2) F 2 / 25. RY*( 1) F 3 0.07 1.83 0.010 35. BD*( 1) H 1 - F 2 / 27. RY*( 3) F 3 0.58 2.62 0.102 35. BD*( 1) H 1 - F 2 / 28. RY*( 4) F 3 0.16 1.33 0.038 35. BD*( 1) H 1 - F 2 / 34. RY*( 10) F 3 0.15 2.52 0.051 from unit 2 to unit 1 3. CR ( 1) F 3 / 12. RY*( 2) H 1 0.24 25.09 0.070 3. CR ( 1) F 3 / 35. BD*( 1) H 1 - F 2 6.22 24.66 0.372 7. LP ( 1) F 3 / 14. RY*( 4) H 1 0.46 2.66 0.031 7. LP ( 1) F 3 / 15. RY*( 1) F 2 0.07 1.83 0.010 8. LP ( 2) F 3 / 13. RY*( 3) H 1 0.46 2.66 0.031 8. LP ( 2) F 3 / 16. RY*( 2) F 2 0.07 1.83 0.010 9. LP ( 3) F 3 / 12. RY*( 2) H 1 0.62 1.65 0.029 9. LP ( 3) F 3 / 35. BD*( 1) H 1 - F 2 16.40 1.21 0.134 10. LP ( 4) F 3 / 11. RY*( 1) H 1 1.80 4.05 0.081 10. LP ( 4) F 3 / 12. RY*( 2) H 1 4.58 1.24 0.072 10. LP ( 4) F 3 / 17. RY*( 3) F 2 0.07 3.43 0.015 10. LP ( 4) F 3 / 18. RY*( 4) F 2 0.13 2.14 0.016 10. LP ( 4) F 3 / 24. RY*( 10) F 2 0.18 3.33 0.023 10. LP ( 4) F 3 / 35. BD*( 1) H 1 - F 2 172.71 0.81 0.334 within unit 2 10. LP ( 4) F 3 / 27. RY*( 3) F 3 0.52 3.43 0.040 10. LP ( 4) F 3 / 34. RY*( 10) F 3 0.52 3.33 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) H 1 - F 2 1.99990 -0.39876 35(g),27(r) 2. CR ( 1) F 2 1.99999 -24.09552 4. LP ( 1) F 2 1.99952 -0.01687 26(r) 5. LP ( 2) F 2 1.99952 -0.01687 25(r) 6. LP ( 3) F 2 1.99948 -0.64699 12(v) 11. RY*( 1) H 1 0.00186 3.80699 12. RY*( 2) H 1 0.00100 0.99931 13. RY*( 3) H 1 0.00067 2.64150 14. RY*( 4) H 1 0.00067 2.64150 15. RY*( 1) F 2 0.00014 1.81280 16. RY*( 2) F 2 0.00014 1.81280 17. RY*( 3) F 2 0.00013 3.18769 18. RY*( 4) F 2 0.00000 1.89469 19. RY*( 5) F 2 0.00000 2.48887 20. RY*( 6) F 2 0.00000 2.20384 21. RY*( 7) F 2 0.00000 1.98950 22. RY*( 8) F 2 0.00000 1.98950 23. RY*( 9) F 2 0.00000 2.20384 24. RY*( 10) F 2 0.00000 3.08698 35. BD*( 1) H 1 - F 2 0.23321 0.56697 12(g),11(g),17(g),24(g) 27(r),28(r),34(r) ------------------------------- Total Lewis 9.99842 ( 97.6767%) Valence non-Lewis 0.23321 ( 2.2783%) Rydberg non-Lewis 0.00461 ( 0.0450%) ------------------------------- Total unit 1 10.23624 (100.0000%) Charge unit 1 -0.23624 Molecular unit 2 (F) 3. CR ( 1) F 3 1.99999 -24.09553 35(r),12(r) 7. LP ( 1) F 3 1.99952 -0.01687 14(r),15(r) 8. LP ( 2) F 3 1.99952 -0.01687 13(r),16(r) 9. LP ( 3) F 3 1.99948 -0.64700 35(r),12(r) 10. LP ( 4) F 3 1.76483 -0.24462 35(r),12(r),11(r),27(g) 34(g),24(r),18(r),17(r) 25. RY*( 1) F 3 0.00014 1.81280 26. RY*( 2) F 3 0.00014 1.81280 27. RY*( 3) F 3 0.00012 3.18735 28. RY*( 4) F 3 0.00000 1.89465 29. RY*( 5) F 3 0.00000 2.48840 30. RY*( 6) F 3 0.00000 2.20384 31. RY*( 7) F 3 0.00000 1.98950 32. RY*( 8) F 3 0.00000 1.98950 33. RY*( 9) F 3 0.00000 2.20384 34. RY*( 10) F 3 0.00000 3.08792 ------------------------------- Total Lewis 9.76335 ( 99.9958%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00041 ( 0.0042%) ------------------------------- Total unit 2 9.76376 (100.0000%) Charge unit 2 -0.76376 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 --- -6.4041 -6.4041 0.0014 0.0018 0.0018 615.7466 Low frequencies --- 1242.5056 1242.5056 1556.1359 Diagonal vibrational polarizability: 1.7490768 1.7490768 26.2705044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 SGG PIU PIU Frequencies -- 615.7466 1242.5056 1242.5056 Red. masses -- 18.9984 1.0331 1.0331 Frc consts -- 4.2440 0.9397 0.9397 IR Inten -- 0.0000 100.3396 100.3396 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.10 0.99 0.00 0.99 -0.10 0.00 2 9 0.00 0.00 0.71 0.00 -0.03 0.00 -0.03 0.00 0.00 3 9 0.00 0.00 -0.71 0.00 -0.03 0.00 -0.03 0.00 0.00 4 SGU Frequencies -- 1556.1359 Red. masses -- 1.0331 Frc consts -- 1.4740 IR Inten -- 2363.9069 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 9 0.00 0.00 -0.03 3 9 0.00 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Molecular mass: 39.00463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 179.62491 179.62491 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.48219 Rotational constant (GHZ): 10.047277 Zero-point vibrational energy 27854.4 (Joules/Mol) 6.65736 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 885.92 1787.69 1787.69 2238.93 (Kelvin) Zero-point correction= 0.010609 (Hartree/Particle) Thermal correction to Energy= 0.013153 Thermal correction to Enthalpy= 0.014097 Thermal correction to Gibbs Free Energy= -0.010037 Sum of electronic and zero-point Energies= -200.279381 Sum of electronic and thermal Energies= -200.276837 Sum of electronic and thermal Enthalpies= -200.275893 Sum of electronic and thermal Free Energies= -200.300027 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.254 6.385 50.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.912 Rotational 0.592 1.987 13.382 Vibrational 6.773 1.417 0.502 Vibration 1 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.413695D+05 4.616680 10.630300 Total V=0 0.313730D+10 9.496556 21.866629 Vib (Bot) 0.139755D-04 -4.854633 -11.178206 Vib (Bot) 1 0.238567D+00 -0.622390 -1.433106 Vib (V=0) 0.105985D+01 0.025242 0.058123 Vib (V=0) 1 0.105400D+01 0.022840 0.052591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957479D+07 6.981129 16.074645 Rotational 0.309161D+03 2.490184 5.733861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000006026 3 9 0.000000000 0.000000000 -0.000006026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000002841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006026 RMS 0.000004261 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 R2 A1 A2 R1 0.15879 R2 0.11380 0.15879 A1 0.00000 0.00000 0.06778 A2 0.00000 0.00000 0.00000 0.06778 ITU= 0 Eigenvalues --- 0.04499 0.06778 0.06778 0.27259 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17425 -0.00001 0.00000 -0.00002 -0.00002 2.17423 R2 2.17425 -0.00001 0.00000 -0.00002 -0.00002 2.17423 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.332020D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1506 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|F2H1(1-)|CD1 017|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||cd1017_y2_HF2_optfr||-1,1|H,0.,0.,0.|F,0.,0.,-1.1 505642253|F,0.,0.,1.1505642253||Version=EM64W-G09RevD.01|State=1-SGG|H F=-200.2899904|RMSD=4.413e-011|RMSF=2.841e-006|ZeroPoint=0.0106092|The rmal=0.0131533|Dipole=0.,0.,0.|DipoleDeriv=0.2920454,0.,0.,0.,0.292045 4,0.,0.,0.,1.5170962,-0.6460227,0.,0.,0.,-0.6460227,0.,0.,0.,-1.258548 1,-0.6460227,0.,0.,0.,-0.6460227,0.,0.,0.,-1.2585481|Polar=4.1269117,0 .,4.1269117,0.,0.,9.9310163|PG=D*H [O(H1),C*(F1.F1)]|NImag=0||0.057359 35,0.,0.05735935,0.,0.,0.08997100,-0.02867967,0.,0.,0.01432509,0.,-0.0 2867967,0.,0.,0.01432509,0.,0.,-0.04498550,0.,0.,0.15878860,-0.0286796 7,0.,0.,0.01435458,0.,0.,0.01432509,0.,-0.02867967,0.,0.,0.01435458,0. ,0.,0.01432509,0.,0.,-0.04498550,0.,0.,-0.11380310,0.,0.,0.15878860||0 .,0.,0.,0.,0.,-0.00000603,0.,0.,0.00000603|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:16:24 2019.