Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %chk=H:\Coursework\Molecular Modelling 2\aem416_clf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- ClF Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.87577 F 0. 0. -1.65423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.53 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 17 0 0.000000 0.000000 0.875769 2 9 0 0.000000 0.000000 -1.654231 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.875769 2 9 0 0.000000 0.000000 -1.654231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4136906 6.4136906 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 32.0016256578 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 3.71D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -559.836516200 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.65318 -24.74261 -9.56109 -7.33144 -7.31292 Alpha occ. eigenvalues -- -7.31292 -1.13409 -0.85631 -0.42438 -0.40442 Alpha occ. eigenvalues -- -0.40442 -0.37434 -0.37434 Alpha virt. eigenvalues -- -0.29909 0.31356 0.40714 0.40714 0.43358 Alpha virt. eigenvalues -- 0.73873 0.78282 0.78282 0.80775 0.80775 Alpha virt. eigenvalues -- 0.99774 1.17738 1.17738 1.33729 1.83953 Alpha virt. eigenvalues -- 1.83953 1.85677 1.86009 1.86009 3.46512 Alpha virt. eigenvalues -- 4.13732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.65318 -24.74261 -9.56109 -7.33144 -7.31292 1 1 Cl 1S 0.99600 0.00000 -0.28473 -0.00071 0.00000 2 2S 0.01515 0.00003 1.02244 0.00252 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99138 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00002 0.00001 -0.00242 0.99083 0.00000 6 3S -0.02099 0.00013 0.07262 -0.00018 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02733 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00009 -0.00036 0.02926 0.00000 10 4S 0.00157 -0.00037 -0.01177 0.00078 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00723 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00002 0.00035 0.00057 -0.00877 0.00000 14 5XX 0.00755 0.00008 -0.01655 -0.00012 0.00000 15 5YY 0.00755 0.00008 -0.01655 -0.00012 0.00000 16 5ZZ 0.00755 -0.00006 -0.01578 -0.00015 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.99314 -0.00013 0.00022 0.00000 21 2S 0.00001 0.01971 -0.00072 0.00129 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00011 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00002 0.00014 -0.00006 0.00011 0.00000 25 3S -0.00007 0.01393 0.00228 -0.00413 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00039 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00009 0.00058 -0.00104 0.00000 29 4XX -0.00001 -0.00771 -0.00054 0.00090 0.00000 30 4YY -0.00001 -0.00771 -0.00054 0.00090 0.00000 31 4ZZ 0.00003 -0.00769 -0.00042 0.00069 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.31292 -1.13409 -0.85631 -0.42438 -0.40442 1 1 Cl 1S 0.00000 0.00271 0.08756 -0.00527 0.00000 2 2S 0.00000 -0.01301 -0.39163 0.02047 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.99138 0.00000 0.00000 0.00000 -0.08622 5 2PZ 0.00000 0.00516 -0.00119 0.18294 0.00000 6 3S 0.00000 0.02065 0.81772 -0.06344 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02733 0.00000 0.00000 0.00000 0.21915 9 3PZ 0.00000 -0.01163 0.00237 -0.46800 0.00000 10 4S 0.00000 0.01750 0.30307 0.01014 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00723 0.00000 0.00000 0.00000 0.12906 13 4PZ 0.00000 -0.01020 0.00463 -0.24691 0.00000 14 5XX 0.00000 -0.00232 -0.01681 -0.00664 0.00000 15 5YY 0.00000 -0.00232 -0.01681 -0.00664 0.00000 16 5ZZ 0.00000 0.00439 0.00204 0.01426 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ -0.00010 0.00000 0.00000 0.00000 -0.00474 20 2 F 1S 0.00000 -0.23951 0.01267 0.01326 0.00000 21 2S 0.00000 0.53912 -0.03134 -0.03257 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00011 0.00000 0.00000 0.00000 0.64549 24 2PZ 0.00000 0.00804 0.02193 0.48895 0.00000 25 3S 0.00000 0.52953 -0.03004 -0.04573 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00039 0.00000 0.00000 0.00000 0.44007 28 3PZ 0.00000 0.00574 0.01577 0.33873 0.00000 29 4XX 0.00000 0.00559 -0.00202 -0.00252 0.00000 30 4YY 0.00000 0.00559 -0.00202 -0.00252 0.00000 31 4ZZ 0.00000 0.01660 0.00137 0.00841 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00014 0.00000 0.00000 0.00000 0.00347 11 12 13 14 15 O O O V V Eigenvalues -- -0.40442 -0.37434 -0.37434 -0.29909 0.31356 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00665 -0.07033 2 2S 0.00000 0.00000 0.00000 0.02352 0.10319 3 2PX -0.08622 0.00000 -0.28107 0.00000 0.00000 4 2PY 0.00000 -0.28107 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23422 0.07468 6 3S 0.00000 0.00000 0.00000 -0.08767 -1.38872 7 3PX 0.21915 0.00000 0.73221 0.00000 0.00000 8 3PY 0.00000 0.73221 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.61342 -0.28581 10 4S 0.00000 0.00000 0.00000 0.03360 1.68863 11 4PX 0.12906 0.00000 0.34826 0.00000 0.00000 12 4PY 0.00000 0.34826 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.27770 0.30160 14 5XX 0.00000 0.00000 0.00000 -0.00853 -0.08299 15 5YY 0.00000 0.00000 0.00000 -0.00853 -0.08299 16 5ZZ 0.00000 0.00000 0.00000 0.01584 -0.09689 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00474 0.00000 0.00229 0.00000 0.00000 19 5YZ 0.00000 0.00229 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.00993 0.00301 21 2S 0.00000 0.00000 0.00000 0.02928 -0.13251 22 2PX 0.64549 0.00000 -0.22129 0.00000 0.00000 23 2PY 0.00000 -0.22129 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.46290 -0.08028 25 3S 0.00000 0.00000 0.00000 0.03151 0.18559 26 3PX 0.44007 0.00000 -0.15021 0.00000 0.00000 27 3PY 0.00000 -0.15021 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.32943 -0.01474 29 4XX 0.00000 0.00000 0.00000 0.00278 -0.05677 30 4YY 0.00000 0.00000 0.00000 0.00278 -0.05677 31 4ZZ 0.00000 0.00000 0.00000 -0.00059 -0.04435 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00347 0.00000 0.00102 0.00000 0.00000 34 4YZ 0.00000 0.00102 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.40714 0.40714 0.43358 0.73873 0.78282 1 1 Cl 1S 0.00000 0.00000 0.01660 0.00242 0.00000 2 2S 0.00000 0.00000 -0.02226 0.00781 0.00000 3 2PX 0.00000 0.29264 0.00000 0.00000 0.00000 4 2PY 0.29264 0.00000 0.00000 0.00000 0.00131 5 2PZ 0.00000 0.00000 0.28195 0.01240 0.00000 6 3S 0.00000 0.00000 0.34097 0.07506 0.00000 7 3PX 0.00000 -1.13724 0.00000 0.00000 0.00000 8 3PY -1.13724 0.00000 0.00000 0.00000 -0.00516 9 3PZ 0.00000 0.00000 -1.10336 -0.06816 0.00000 10 4S 0.00000 0.00000 -0.41923 -0.16032 0.00000 11 4PX 0.00000 1.24365 0.00000 0.00000 0.00000 12 4PY 1.24365 0.00000 0.00000 0.00000 0.00729 13 4PZ 0.00000 0.00000 1.24166 0.15134 0.00000 14 5XX 0.00000 0.00000 0.00350 -0.45582 0.00000 15 5YY 0.00000 0.00000 0.00350 -0.45582 0.00000 16 5ZZ 0.00000 0.00000 0.04655 0.95166 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00165 0.00000 0.00000 0.00000 19 5YZ 0.00165 0.00000 0.00000 0.00000 0.99764 20 2 F 1S 0.00000 0.00000 -0.01974 -0.03222 0.00000 21 2S 0.00000 0.00000 0.27197 -0.50795 0.00000 22 2PX 0.00000 -0.07111 0.00000 0.00000 0.00000 23 2PY -0.07111 0.00000 0.00000 0.00000 0.06103 24 2PZ 0.00000 0.00000 0.12057 -0.16164 0.00000 25 3S 0.00000 0.00000 -0.22306 1.04067 0.00000 26 3PX 0.00000 0.00489 0.00000 0.00000 0.00000 27 3PY 0.00489 0.00000 0.00000 0.00000 -0.05797 28 3PZ 0.00000 0.00000 0.12438 0.17115 0.00000 29 4XX 0.00000 0.00000 0.08717 -0.27304 0.00000 30 4YY 0.00000 0.00000 0.08717 -0.27304 0.00000 31 4ZZ 0.00000 0.00000 0.09107 -0.22277 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01481 0.00000 0.00000 0.00000 34 4YZ 0.01481 0.00000 0.00000 0.00000 -0.01091 21 22 23 24 25 V V V V V Eigenvalues -- 0.78282 0.80775 0.80775 0.99774 1.17738 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00881 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00662 0.00000 3 2PX 0.00131 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.02165 5 2PZ 0.00000 0.00000 0.00000 0.04580 0.00000 6 3S 0.00000 0.00000 0.00000 0.20615 0.00000 7 3PX -0.00516 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.09616 9 3PZ 0.00000 0.00000 0.00000 -0.20531 0.00000 10 4S 0.00000 0.00000 0.00000 -0.27179 0.00000 11 4PX 0.00729 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.14551 13 4PZ 0.00000 0.00000 0.00000 0.32090 0.00000 14 5XX 0.00000 0.00000 0.86603 0.09499 0.00000 15 5YY 0.00000 0.00000 -0.86603 0.09499 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.16859 0.00000 17 5XY 0.00000 1.00000 0.00000 0.00000 0.00000 18 5XZ 0.99764 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.06793 20 2 F 1S 0.00000 0.00000 0.00000 -0.08509 0.00000 21 2S 0.00000 0.00000 0.00000 -1.66367 0.00000 22 2PX 0.06103 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.92724 24 2PZ 0.00000 0.00000 0.00000 0.43131 0.00000 25 3S 0.00000 0.00000 0.00000 3.23897 0.00000 26 3PX -0.05797 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 1.06083 28 3PZ 0.00000 0.00000 0.00000 -0.39363 0.00000 29 4XX 0.00000 0.00000 0.00065 -0.74291 0.00000 30 4YY 0.00000 0.00000 -0.00065 -0.74291 0.00000 31 4ZZ 0.00000 0.00000 0.00000 -0.78494 0.00000 32 4XY 0.00000 0.00075 0.00000 0.00000 0.00000 33 4XZ -0.01091 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00539 26 27 28 29 30 V V V V V Eigenvalues -- 1.17738 1.33729 1.83953 1.83953 1.85677 1 1 Cl 1S 0.00000 0.01352 0.00000 0.00000 0.00730 2 2S 0.00000 -0.00027 0.00000 0.00000 -0.00971 3 2PX -0.02165 0.00000 0.00000 -0.01098 0.00000 4 2PY 0.00000 0.00000 -0.01098 0.00000 0.00000 5 2PZ 0.00000 0.04458 0.00000 0.00000 0.01282 6 3S 0.00000 0.36024 0.00000 0.00000 0.20867 7 3PX 0.09616 0.00000 0.00000 0.04964 0.00000 8 3PY 0.00000 0.00000 0.04964 0.00000 0.00000 9 3PZ 0.00000 -0.24139 0.00000 0.00000 -0.08078 10 4S 0.00000 -0.51228 0.00000 0.00000 -0.19738 11 4PX -0.14551 0.00000 0.00000 -0.07631 0.00000 12 4PY 0.00000 0.00000 -0.07631 0.00000 0.00000 13 4PZ 0.00000 0.52239 0.00000 0.00000 0.19523 14 5XX 0.00000 0.15161 0.00000 0.00000 0.01406 15 5YY 0.00000 0.15161 0.00000 0.00000 0.01406 16 5ZZ 0.00000 -0.28115 0.00000 0.00000 -0.11058 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.06793 0.00000 0.00000 0.01367 0.00000 19 5YZ 0.00000 0.00000 0.01367 0.00000 0.00000 20 2 F 1S 0.00000 -0.03724 0.00000 0.00000 0.00591 21 2S 0.00000 -0.80629 0.00000 0.00000 -0.17037 22 2PX -0.92724 0.00000 0.00000 -0.00709 0.00000 23 2PY 0.00000 0.00000 -0.00709 0.00000 0.00000 24 2PZ 0.00000 -0.81430 0.00000 0.00000 -0.09482 25 3S 0.00000 1.56237 0.00000 0.00000 0.23944 26 3PX 1.06083 0.00000 0.00000 0.00849 0.00000 27 3PY 0.00000 0.00000 0.00849 0.00000 0.00000 28 3PZ 0.00000 1.06946 0.00000 0.00000 0.15735 29 4XX 0.00000 -0.26362 0.00000 0.00000 -0.51624 30 4YY 0.00000 -0.26362 0.00000 0.00000 -0.51624 31 4ZZ 0.00000 -0.43554 0.00000 0.00000 0.97971 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00539 0.00000 0.00000 1.00075 0.00000 34 4YZ 0.00000 0.00000 1.00075 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.86009 1.86009 3.46512 4.13732 1 1 Cl 1S 0.00000 0.00000 0.00873 0.17121 2 2S 0.00000 0.00000 -0.01401 -0.80518 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01099 -0.00533 6 3S 0.00000 0.00000 0.28081 5.49836 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07749 0.02889 10 4S 0.00000 0.00000 -0.22440 0.12861 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.22740 -0.06147 14 5XX 0.00000 -0.00078 -0.02294 -2.45413 15 5YY 0.00000 0.00078 -0.02294 -2.45413 16 5ZZ 0.00000 0.00000 -0.13245 -2.43406 17 5XY -0.00090 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.51338 0.02918 21 2S 0.00000 0.00000 -0.68707 0.10479 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.05980 0.02873 25 3S 0.00000 0.00000 4.74269 -0.37442 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.13189 -0.07172 29 4XX 0.00000 0.86603 -1.99865 0.13932 30 4YY 0.00000 -0.86603 -1.99865 0.13932 31 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0.00000 -0.00608 16 5ZZ -0.00065 0.00000 0.00000 0.00000 0.00126 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00002 0.00000 0.00000 -0.00004 -0.00002 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 0.00155 0.00047 25 3S -0.00027 0.00000 0.00000 -0.00080 -0.00006 26 3PX 0.00000 -0.00025 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 28 3PZ -0.00066 0.00000 0.00000 0.02360 0.00226 29 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00004 30 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00004 31 4ZZ 0.00002 0.00000 0.00000 0.00021 0.00012 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 11 12 13 14 15 11 4PX 0.27599 12 4PY 0.00000 0.27599 13 4PZ 0.00000 0.00000 0.12234 14 5XX 0.00000 0.00000 0.00000 0.00133 15 5YY 0.00000 0.00000 0.00000 0.00044 0.00133 16 5ZZ 0.00000 0.00000 0.00000 0.00012 0.00012 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00001 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00039 0.00000 0.00000 22 2PX 0.00014 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01318 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00249 0.00000 0.00000 26 3PX 0.00067 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00067 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.04606 -0.00005 -0.00005 29 4XX 0.00000 0.00000 -0.00012 0.00000 0.00000 30 4YY 0.00000 0.00000 -0.00012 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00084 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00006 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00107 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00006 19 5YZ 0.00000 0.00000 0.00000 0.00006 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08805 21 2S 0.00000 0.00000 0.00000 0.00000 -0.05393 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 25 3S 0.00005 0.00000 0.00000 0.00000 -0.03912 26 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 28 3PZ 0.00056 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 0.00000 -0.00042 30 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 31 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.00053 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.58617 22 2PX 0.00000 0.93127 23 2PY 0.00000 0.00000 0.93127 24 2PZ 0.00000 0.00000 0.00000 0.47924 25 3S 0.44005 0.00000 0.00000 0.00000 0.56722 26 3PX 0.00000 0.31699 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.31699 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.16585 0.00000 29 4XX 0.00269 0.00000 0.00000 0.00000 0.00429 30 4YY 0.00269 0.00000 0.00000 0.00000 0.00429 31 4ZZ 0.00759 0.00000 0.00000 0.00000 0.01170 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.43244 27 3PY 0.00000 0.43244 28 3PZ 0.00000 0.00000 0.23004 29 4XX 0.00000 0.00000 0.00000 0.00020 30 4YY 0.00000 0.00000 0.00000 0.00007 0.00020 31 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00009 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00082 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00003 34 4YZ 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98854 3 2PX 1.99334 4 2PY 1.99334 5 2PZ 1.98570 6 3S 1.55485 7 3PX 1.39444 8 3PY 1.39444 9 3PZ 0.57180 10 4S 0.51929 11 4PX 0.61375 12 4PY 0.61375 13 4PZ 0.31573 14 5XX -0.02876 15 5YY -0.02876 16 5ZZ -0.00248 17 5XY 0.00000 18 5XZ 0.00010 19 5YZ 0.00010 20 2 F 1S 1.99363 21 2S 0.98480 22 2PX 1.24839 23 2PY 1.24839 24 2PZ 0.66029 25 3S 0.98487 26 3PX 0.74990 27 3PY 0.74990 28 3PZ 0.46739 29 4XX 0.00675 30 4YY 0.00675 31 4ZZ 0.02094 32 4XY 0.00000 33 4XZ 0.00009 34 4YZ 0.00009 Condensed to atoms (all electrons): 1 2 1 Cl 16.792977 0.084839 2 F 0.084839 9.037345 Mulliken charges: 1 1 Cl 0.122184 2 F -0.122184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.122184 2 F -0.122184 Electronic spatial extent (au): = 171.7080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6156 Tot= 1.6156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4144 YY= -17.4144 ZZ= -15.2028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7372 YY= -0.7372 ZZ= 1.4745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8956 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.2604 YYYY= -16.2604 ZZZZ= -128.9143 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4201 XXZZ= -27.3890 YYZZ= -27.3890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.200162565781D+01 E-N=-1.395271275751D+03 KE= 5.574841045069D+02 Symmetry A1 KE= 4.522774233768D+02 Symmetry A2 KE= 1.375694785832D-51 Symmetry B1 KE= 5.260334056506D+01 Symmetry B2 KE= 5.260334056506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.653181 136.908460 2 O -24.742612 37.091724 3 O -9.561095 21.558745 4 O -7.331445 20.545098 5 O -7.312918 20.564166 6 O -7.312918 20.564166 7 O -1.134092 4.030794 8 O -0.856314 3.325772 9 O -0.424377 2.678119 10 O -0.404420 3.173693 11 O -0.404420 3.173693 12 O -0.374340 2.563811 13 O -0.374340 2.563811 14 V -0.299093 3.105193 15 V 0.313558 2.232112 16 V 0.407137 2.603825 17 V 0.407137 2.603825 18 V 0.433583 2.772257 19 V 0.738734 2.577788 20 V 0.782819 2.631019 21 V 0.782819 2.631019 22 V 0.807753 2.624999 23 V 0.807753 2.624999 24 V 0.997740 2.814254 25 V 1.177385 4.524722 26 V 1.177385 4.524722 27 V 1.337290 4.294885 28 V 1.839526 2.808115 29 V 1.839526 2.808115 30 V 1.856767 2.905641 31 V 1.860090 2.800002 32 V 1.860094 2.800002 33 V 3.465116 10.334341 34 V 4.137324 14.950030 Total kinetic energy from orbitals= 5.574841045069D+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: ClF Optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.64203 2 Cl 1 S Cor( 2S) 2.00000 -9.57011 3 Cl 1 S Val( 3S) 1.99687 -0.85742 4 Cl 1 S Ryd( 4S) 0.00036 0.36953 5 Cl 1 S Ryd( 5S) 0.00000 4.12242 6 Cl 1 px Cor( 2p) 2.00000 -7.31292 7 Cl 1 px Val( 3p) 1.99998 -0.37731 8 Cl 1 px Ryd( 4p) 0.00033 0.41239 9 Cl 1 py Cor( 2p) 2.00000 -7.31292 10 Cl 1 py Val( 3p) 1.99998 -0.37731 11 Cl 1 py Ryd( 4p) 0.00033 0.41239 12 Cl 1 pz Cor( 2p) 2.00000 -7.33144 13 Cl 1 pz Val( 3p) 0.87095 -0.35565 14 Cl 1 pz Ryd( 4p) 0.00016 0.47748 15 Cl 1 dxy Ryd( 3d) 0.00000 0.80775 16 Cl 1 dxz Ryd( 3d) 0.00005 0.78453 17 Cl 1 dyz Ryd( 3d) 0.00005 0.78453 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.80775 19 Cl 1 dz2 Ryd( 3d) 0.00072 0.79459 20 F 2 S Cor( 1S) 2.00000 -24.68135 21 F 2 S Val( 2S) 1.99749 -1.19197 22 F 2 S Ryd( 3S) 0.00002 1.16870 23 F 2 S Ryd( 4S) 0.00000 3.25639 24 F 2 px Val( 2p) 1.99961 -0.40126 25 F 2 px Ryd( 3p) 0.00000 1.17213 26 F 2 py Val( 2p) 1.99961 -0.40126 27 F 2 py Ryd( 3p) 0.00000 1.17213 28 F 2 pz Val( 2p) 1.13318 -0.37010 29 F 2 pz Ryd( 3p) 0.00002 1.24528 30 F 2 dxy Ryd( 3d) 0.00000 1.86009 31 F 2 dxz Ryd( 3d) 0.00002 1.83761 32 F 2 dyz Ryd( 3d) 0.00002 1.83761 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.86009 34 F 2 dz2 Ryd( 3d) 0.00023 1.84358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.13022 10.00000 6.86779 0.00200 16.86978 F 2 -0.13022 2.00000 7.12989 0.00033 9.13022 ======================================================================= * Total * 0.00000 11.99999 13.99768 0.00233 26.00000 Natural Population -------------------------------------------------------- Core 11.99999 (100.0000% of 12) Valence 13.99768 ( 99.9834% of 14) Natural Minimal Basis 25.99767 ( 99.9910% of 26) Natural Rydberg Basis 0.00233 ( 0.0090% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 4.87) F 2 [core]2S( 2.00)2p( 5.13) 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 25.99920 0.00080 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99999 (100.000% of 12) Valence Lewis 13.99921 ( 99.994% of 14) ================== ============================ Total Lewis 25.99920 ( 99.997% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00080 ( 0.003% of 26) ================== ============================ Total non-Lewis 0.00080 ( 0.003% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 43.45%) 0.6592*Cl 1 s( 0.29%)p99.99( 99.67%)d 0.17( 0.05%) 0.0000 0.0000 0.0496 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9983 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0221 ( 56.55%) 0.7520* F 2 s( 0.27%)p99.99( 99.72%)d 0.04( 0.01%) 0.0000 0.0521 -0.0038 0.0001 0.0000 0.0000 0.0000 0.0000 0.9986 0.0045 0.0000 0.0000 0.0000 0.0000 0.0109 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) LP ( 1)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 9. (2.00000) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 10. (1.99999) LP ( 3)Cl 1 s( 99.74%)p 0.00( 0.25%)d 0.00( 0.01%) 0.0000 0.0000 0.9987 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0498 0.0022 0.0000 0.0000 0.0000 0.0000 0.0118 11. (1.99995) LP ( 1) F 2 s( 99.72%)p 0.00( 0.27%)d 0.00( 0.00%) 0.0000 0.9986 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0522 0.0005 0.0000 0.0000 0.0000 0.0000 0.0068 12. (1.99964) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 13. (1.99964) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 14. (0.00036) RY*( 1)Cl 1 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3764 0.0000 0.0000 0.0000 15. (0.00036) RY*( 2)Cl 1 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3764 0.0000 0.0000 16. (0.00005) RY*( 3)Cl 1 s( 33.80%)p 1.10( 37.07%)d 0.86( 29.12%) 17. (0.00000) RY*( 4)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 5)Cl 1 s( 19.58%)p 3.22( 63.01%)d 0.89( 17.41%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 46.59%)p 0.00( 0.00%)d 1.15( 53.41%) 24. (0.00000) RY*( 1) F 2 s(100.00%)p 0.00( 0.00%) 25. (0.00000) RY*( 2) F 2 s(100.00%) 26. (0.00000) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 8) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00001) RY*(10) F 2 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 56.55%) 0.7520*Cl 1 s( 0.29%)p99.99( 99.67%)d 0.17( 0.05%) ( 43.45%) -0.6592* F 2 s( 0.27%)p99.99( 99.72%)d 0.04( 0.01%) 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 ======================================================================================== 8. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.43192 2. CR ( 1)Cl 1 2.00000 -101.64203 3. CR ( 2)Cl 1 2.00000 -9.57011 4. CR ( 3)Cl 1 2.00000 -7.31292 5. CR ( 4)Cl 1 2.00000 -7.31292 6. CR ( 5)Cl 1 2.00000 -7.33144 7. CR ( 1) F 2 2.00000 -24.68134 8. LP ( 1)Cl 1 2.00000 -0.37732 9. LP ( 2)Cl 1 2.00000 -0.37732 10. LP ( 3)Cl 1 1.99999 -0.85689 11. LP ( 1) F 2 1.99995 -1.18930 12. LP ( 2) F 2 1.99964 -0.40128 13. LP ( 3) F 2 1.99964 -0.40128 14. RY*( 1)Cl 1 0.00036 0.46703 15. RY*( 2)Cl 1 0.00036 0.46703 16. RY*( 3)Cl 1 0.00005 0.64297 17. RY*( 4)Cl 1 0.00000 4.12132 18. RY*( 5)Cl 1 0.00000 0.44404 19. RY*( 6)Cl 1 0.00000 0.80775 20. RY*( 7)Cl 1 0.00000 0.72990 21. RY*( 8)Cl 1 0.00000 0.72990 22. RY*( 9)Cl 1 0.00000 0.80775 23. RY*( 10)Cl 1 0.00000 0.55472 24. RY*( 1) F 2 0.00000 1.16868 25. RY*( 2) F 2 0.00000 3.25639 26. RY*( 3) F 2 0.00000 1.17214 27. RY*( 4) F 2 0.00000 1.17214 28. RY*( 5) F 2 0.00000 1.24535 29. RY*( 6) F 2 0.00000 1.86009 30. RY*( 7) F 2 0.00000 1.83763 31. RY*( 8) F 2 0.00000 1.83763 32. RY*( 9) F 2 0.00000 1.86009 33. RY*( 10) F 2 0.00001 1.84370 34. BD*( 1)Cl 1 - F 2 0.00000 -0.29623 ------------------------------- Total Lewis 25.99920 ( 99.9969%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00080 ( 0.0031%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.059832467 2 9 0.000000000 0.000000000 0.059832467 ------------------------------------------------------------------- Cartesian Forces: Max 0.059832467 RMS 0.034544291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059832467 RMS 0.059832467 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.05009 ITU= 0 Eigenvalues --- 0.05009 RFO step: Lambda=-3.98162567D-02 EMin= 5.00948600D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78101 -0.05983 0.00000 -0.30000 -0.30000 4.48101 Item Value Threshold Converged? Maximum Force 0.059832 0.000450 NO RMS Force 0.059832 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.569547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.796393 2 9 0 0.000000 0.000000 -1.574854 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.820816 2 9 0 0.000000 0.000000 -1.550431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.3012214 7.3012214 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 34.1441100254 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 3.51D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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) = -559.855924159 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0043 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 17 0.000000000 0.000000000 -0.069439787 2 9 0.000000000 0.000000000 0.069439787 ------------------------------------------------------------------- Cartesian Forces: Max 0.069439787 RMS 0.040091079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069439787 RMS 0.069439787 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= -1.94D-02 DEPred=-1.57D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.24D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.03202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03202 RFO step: Lambda=-8.72742122D-02 EMin=-3.20243986D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48101 -0.06944 0.00000 -0.50454 -0.50454 3.97647 Item Value Threshold Converged? Maximum Force 0.069440 0.000450 NO RMS Force 0.069440 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-3.911104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.662898 2 9 0 0.000000 0.000000 -1.441359 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.728397 2 9 0 0.000000 0.000000 -1.375860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.2715325 9.2715325 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 38.4763441448 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 3.07D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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) = -559.894065119 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0043 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 17 0.000000000 0.000000000 -0.079482167 2 9 0.000000000 0.000000000 0.079482167 ------------------------------------------------------------------- Cartesian Forces: Max 0.079482167 RMS 0.045889050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079482167 RMS 0.079482167 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.81D-02 DEPred=-3.91D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.75D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.01990 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01990 RFO step: Lambda=-9.00548563D-02 EMin=-1.99041163D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97647 -0.07948 0.00000 -0.84853 -0.84853 3.12794 Item Value Threshold Converged? Maximum Force 0.079482 0.000450 NO RMS Force 0.079482 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-7.460834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.438387 2 9 0 0.000000 0.000000 -1.216848 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.572966 2 9 0 0.000000 0.000000 -1.082269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.9840648 14.9840648 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.9139640612 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.10D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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) = -559.942657259 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 0.004764361 2 9 0.000000000 0.000000000 -0.004764361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764361 RMS 0.002750705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004764361 RMS 0.004764361 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.86D-02 DEPred=-7.46D-02 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 6.51D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.09929 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.09929 RFO step: Lambda= 0.00000000D+00 EMin= 9.92854844D-02 Quartic linear search produced a step of -0.02028. Iteration 1 RMS(Cart)= 0.01216574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12794 0.00476 0.01720 0.00000 0.01720 3.14515 Item Value Threshold Converged? Maximum Force 0.004764 0.000450 NO RMS Force 0.004764 0.000300 NO Maximum Displacement 0.008602 0.001800 NO RMS Displacement 0.012166 0.001200 NO Predicted change in Energy=-6.727585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.442939 2 9 0 0.000000 0.000000 -1.221401 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.576118 2 9 0 0.000000 0.000000 -1.088222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205779 14.8205779 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6463889505 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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) = -559.942695782 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.000245588 2 9 0.000000000 0.000000000 0.000245588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245588 RMS 0.000141790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245588 RMS 0.000245588 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 Update second derivatives using D2CorX and points 4 5 DE= -3.85D-05 DEPred=-6.73D-05 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.4000D+00 5.1615D-02 Trust test= 5.73D-01 RLast= 1.72D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.29119 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.29119 RFO step: Lambda= 0.00000000D+00 EMin= 2.91192109D-01 Quartic linear search produced a step of -0.05018. Iteration 1 RMS(Cart)= 0.00061042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14515 -0.00025 -0.00086 0.00000 -0.00086 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.035056D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.442939 2 9 0 0.000000 0.000000 -1.221401 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.576118 2 9 0 0.000000 0.000000 -1.088222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205779 14.8205779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 Alpha occ. eigenvalues -- -7.29213 -1.21865 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32017 0.38366 0.41873 0.41873 Alpha virt. eigenvalues -- 0.74341 0.74341 0.81963 0.81963 0.86613 Alpha virt. eigenvalues -- 1.12562 1.24285 1.24285 1.57382 1.82430 Alpha virt. eigenvalues -- 1.82430 1.90392 1.90392 2.45156 3.72104 Alpha virt. eigenvalues -- 4.23945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00233 0.00000 2 2S 0.01516 0.00003 1.02231 0.00863 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99133 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02748 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00029 -0.00139 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00724 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00185 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 29 4XX 0.00007 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00007 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29213 -1.21865 -0.83311 -0.52314 -0.46713 1 1 Cl 1S 0.00000 0.02105 0.08198 -0.02046 0.00000 2 2S 0.00000 -0.09373 -0.36594 0.09624 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13697 4 2PY 0.99133 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04535 0.00023 0.18397 0.00000 6 3S 0.00000 0.17841 0.76569 -0.19567 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34524 8 3PY 0.02748 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09435 -0.00455 -0.46014 0.00000 10 4S 0.00000 0.03437 0.27410 -0.17130 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.16965 12 4PY -0.00724 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00191 0.01855 -0.11711 0.00000 14 5XX 0.00000 -0.01384 -0.01342 -0.01324 0.00000 15 5YY 0.00000 -0.01384 -0.01342 -0.01324 0.00000 16 5ZZ 0.00000 0.02793 0.00384 0.05189 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03830 19 5YZ -0.00052 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22161 0.08096 0.04257 0.00000 21 2S 0.00000 0.49576 -0.17786 -0.07884 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56811 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07803 0.13993 0.49354 0.00000 25 3S 0.00000 0.47759 -0.23698 -0.16645 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.39021 27 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05365 0.07749 0.32958 0.00000 29 4XX 0.00000 0.00449 -0.00088 0.00202 0.00000 30 4YY 0.00000 0.00449 -0.00088 0.00202 0.00000 31 4ZZ 0.00000 0.03304 0.01236 0.03799 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.02525 34 4YZ -0.00053 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46713 -0.32855 -0.32855 -0.12150 0.32017 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.02022 -0.06843 2 2S 0.00000 0.00000 0.00000 0.08926 0.07819 3 2PX 0.00000 0.00000 -0.26152 0.00000 0.00000 4 2PY -0.13697 -0.26152 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23372 -0.00535 6 3S 0.00000 0.00000 0.00000 -0.22485 -1.40994 7 3PX 0.00000 0.00000 0.68620 0.00000 0.00000 8 3PY 0.34524 0.68620 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.62930 0.04484 10 4S 0.00000 0.00000 0.00000 -0.16391 1.90586 11 4PX 0.00000 0.00000 0.33475 0.00000 0.00000 12 4PY 0.16965 0.33475 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.53832 -0.34628 14 5XX 0.00000 0.00000 0.00000 -0.03967 -0.04021 15 5YY 0.00000 0.00000 0.00000 -0.03967 -0.04021 16 5ZZ 0.00000 0.00000 0.00000 0.09443 -0.20299 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01795 0.00000 0.00000 19 5YZ -0.03830 0.01795 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.05377 0.02530 21 2S 0.00000 0.00000 0.00000 0.08045 -0.03005 22 2PX 0.00000 0.00000 -0.36771 0.00000 0.00000 23 2PY 0.56811 -0.36771 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44067 0.08806 25 3S 0.00000 0.00000 0.00000 0.41261 -0.40818 26 3PX 0.00000 0.00000 -0.27163 0.00000 0.00000 27 3PY 0.39021 -0.27163 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.41131 -0.18301 29 4XX 0.00000 0.00000 0.00000 -0.02314 0.03279 30 4YY 0.00000 0.00000 0.00000 -0.02314 0.03279 31 4ZZ 0.00000 0.00000 0.00000 -0.01528 -0.06497 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00082 0.00000 0.00000 34 4YZ 0.02525 -0.00082 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38366 0.41873 0.41873 0.74341 0.74341 1 1 Cl 1S -0.01168 0.00000 0.00000 0.00000 0.00000 2 2S 0.03542 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.29055 0.00000 0.00000 -0.02590 4 2PY 0.00000 0.00000 0.29055 -0.02590 0.00000 5 2PZ 0.27762 0.00000 0.00000 0.00000 0.00000 6 3S -0.17487 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.13438 0.00000 0.00000 0.09185 8 3PY 0.00000 0.00000 -1.13438 0.09185 0.00000 9 3PZ -1.07819 0.00000 0.00000 0.00000 0.00000 10 4S 0.05178 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.27196 0.00000 0.00000 -0.03297 12 4PY 0.00000 0.00000 1.27196 -0.03297 0.00000 13 4PZ 1.40353 0.00000 0.00000 0.00000 0.00000 14 5XX -0.05302 0.00000 0.00000 0.00000 0.00000 15 5YY -0.05302 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.06494 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.06786 0.00000 0.00000 0.89906 19 5YZ 0.00000 0.00000 0.06786 0.89906 0.00000 20 2 F 1S -0.02081 0.00000 0.00000 0.00000 0.00000 21 2S -0.10658 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.05893 0.00000 0.00000 0.32559 23 2PY 0.00000 0.00000 -0.05893 0.32559 0.00000 24 2PZ -0.19282 0.00000 0.00000 0.00000 0.00000 25 3S 0.64643 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.09960 0.00000 0.00000 -0.22321 27 3PY 0.00000 0.00000 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2PZ 0.00000 0.00000 0.00000 0.53850 25 3S 0.44639 0.00000 0.00000 0.00000 0.62436 26 3PX 0.00000 0.32126 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32126 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17752 0.00000 29 4XX 0.00185 0.00000 0.00000 0.00000 0.00269 30 4YY 0.00185 0.00000 0.00000 0.00000 0.00269 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00909 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.45210 27 3PY 0.00000 0.45210 28 3PZ 0.00000 0.00000 0.23505 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52053 7 3PX 1.39834 8 3PY 1.39834 9 3PZ 0.63256 10 4S 0.49814 11 4PX 0.60840 12 4PY 0.60840 13 4PZ 0.10547 14 5XX -0.02304 15 5YY -0.02304 16 5ZZ 0.01377 17 5XY 0.00000 18 5XZ 0.01040 19 5YZ 0.01040 20 2 F 1S 1.99343 21 2S 0.96669 22 2PX 1.23326 23 2PY 1.23326 24 2PZ 0.77237 25 3S 0.98314 26 3PX 0.75231 27 3PY 0.75231 28 3PZ 0.53497 29 4XX 0.00484 30 4YY 0.00484 31 4ZZ 0.04297 32 4XY 0.00000 33 4XZ 0.00395 34 4YZ 0.00395 Condensed to atoms (all electrons): 1 2 1 Cl 16.633844 0.083874 2 F 0.083874 9.198407 Mulliken charges: 1 1 Cl 0.282282 2 F -0.282282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282282 2 F -0.282282 Electronic spatial extent (au): = 95.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9787 Tot= 0.9787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1092 YY= -17.1092 ZZ= -15.5091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5334 YY= -0.5334 ZZ= 1.0667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3789 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8622 YYYY= -15.8622 ZZZZ= -62.6197 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4699 YYZZ= -14.4699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864638895054D+01 E-N=-1.428899174031D+03 KE= 5.578694454804D+02 Symmetry A1 KE= 4.526826075956D+02 Symmetry A2 KE= 1.237713438800D-50 Symmetry B1 KE= 5.259341894239D+01 Symmetry B2 KE= 5.259341894239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630741 136.907993 2 O -24.744146 37.086599 3 O -9.540569 21.555697 4 O -7.310685 20.531057 5 O -7.292132 20.562406 6 O -7.292132 20.562406 7 O -1.218645 3.708726 8 O -0.833110 3.530700 9 O -0.523138 3.020532 10 O -0.467127 2.842577 11 O -0.467127 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121504 3.374688 15 V 0.320175 2.043370 16 V 0.383664 2.666250 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822637 20 V 0.743406 2.822637 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125616 3.831542 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573817 3.246804 28 V 1.824298 2.807778 29 V 1.824298 2.807778 30 V 1.903924 3.103489 31 V 1.903924 3.103489 32 V 2.451557 5.452718 33 V 3.721043 10.989862 34 V 4.239454 14.741113 Total kinetic energy from orbitals= 5.578694454804D+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: ClF Optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36702 2 Cl 1 S Cor( 2S) 1.99999 -10.74952 3 Cl 1 S Val( 3S) 1.93580 -0.86816 4 Cl 1 S Ryd( 4S) 0.00438 0.41423 5 Cl 1 S Ryd( 5S) 0.00000 4.18454 6 Cl 1 px Cor( 2p) 2.00000 -7.29135 7 Cl 1 px Val( 3p) 1.99914 -0.36297 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29135 10 Cl 1 py Val( 3p) 1.99914 -0.36297 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30880 13 Cl 1 pz Val( 3p) 0.73442 -0.30056 14 Cl 1 pz Ryd( 4p) 0.00586 0.47952 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82249 16 Cl 1 dxz Ryd( 3d) 0.00317 0.85879 17 Cl 1 dyz Ryd( 3d) 0.00317 0.85879 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82249 19 Cl 1 dz2 Ryd( 3d) 0.00517 1.08694 20 F 2 S Cor( 1S) 1.99999 -24.60602 21 F 2 S Val( 2S) 1.94581 -1.26469 22 F 2 S Ryd( 3S) 0.00109 1.66428 23 F 2 S Ryd( 4S) 0.00002 3.21887 24 F 2 px Val( 2p) 1.99547 -0.42987 25 F 2 px Ryd( 3p) 0.00007 1.19559 26 F 2 py Val( 2p) 1.99547 -0.42987 27 F 2 py Ryd( 3p) 0.00007 1.19559 28 F 2 pz Val( 2p) 1.36255 -0.42389 29 F 2 pz Ryd( 3p) 0.00003 1.52269 30 F 2 dxy Ryd( 3d) 0.00000 1.82144 31 F 2 dxz Ryd( 3d) 0.00164 1.82566 32 F 2 dyz Ryd( 3d) 0.00164 1.82566 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82144 34 F 2 dz2 Ryd( 3d) 0.00492 2.07652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30877 9.99997 6.66850 0.02276 16.69123 F 2 -0.30877 1.99999 7.29930 0.00948 9.30877 ======================================================================= * Total * 0.00000 11.99996 13.96780 0.03224 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96780 ( 99.7700% of 14) Natural Minimal Basis 25.96776 ( 99.8760% of 26) Natural Rydberg Basis 0.03224 ( 0.1240% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99265 0.00735 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99269 ( 99.948% of 14) ================== ============================ Total Lewis 25.99265 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00735 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00735 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.27%) 0.5854*Cl 1 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 0.0000 0.0000 0.2181 -0.0782 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9646 0.0920 0.0000 0.0000 0.0000 0.0000 0.0863 ( 65.73%) 0.8107* F 2 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 0.0000 0.2788 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9580 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2)Cl 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (1.99996) LP ( 1)Cl 1 s( 95.17%)p 0.05( 4.83%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2199 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.20%)p 0.08( 7.80%)d 0.00( 0.00%) 0.0000 0.9602 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2793 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99683) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99683) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00317) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.11%)d89.27( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 15. (0.00317) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.11%)d89.27( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.32%)p 0.36( 19.39%)d 0.51( 27.29%) 0.0000 0.0000 0.0073 0.7266 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0522 -0.4372 0.0000 0.0000 0.0000 0.0000 0.5224 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 18. (0.00000) RY*( 5)Cl 1 s( 12.97%)p 6.21( 80.59%)d 0.50( 6.44%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.40%)p 0.04( 1.30%)d 1.95( 65.30%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.18%)p 0.10( 4.52%)d 1.07( 49.31%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 28. (0.00000) RY*( 5) F 2 s( 1.74%)p55.07( 95.77%)d 1.43( 2.49%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.48%)p 0.00( 0.03%)d 0.48( 32.49%) 31. (0.00001) RY*( 8) F 2 s( 84.56%)p 0.00( 0.09%)d 0.18( 15.35%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.73%) 0.8107*Cl 1 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) ( 34.27%) -0.5854* F 2 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.56 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72524 2. CR ( 1)Cl 1 2.00000 -100.36702 3. CR ( 2)Cl 1 1.99999 -10.74952 4. CR ( 3)Cl 1 2.00000 -7.29135 5. CR ( 4)Cl 1 2.00000 -7.29135 6. CR ( 5)Cl 1 1.99999 -7.30880 7. CR ( 1) F 2 1.99999 -24.60602 8. LP ( 1)Cl 1 1.99996 -0.85482 9. LP ( 2)Cl 1 1.99965 -0.36318 10. LP ( 3)Cl 1 1.99965 -0.36318 11. LP ( 1) F 2 1.99978 -1.18905 12. LP ( 2) F 2 1.99683 -0.43089 14(v) 13. LP ( 3) F 2 1.99683 -0.43089 15(v) 14. RY*( 1)Cl 1 0.00317 0.84536 15. RY*( 2)Cl 1 0.00317 0.84536 16. RY*( 3)Cl 1 0.00022 0.83298 17. RY*( 4)Cl 1 0.00000 0.43890 18. RY*( 5)Cl 1 0.00000 0.45412 19. RY*( 6)Cl 1 0.00000 0.82249 20. RY*( 7)Cl 1 0.00000 4.15122 21. RY*( 8)Cl 1 0.00000 0.43890 22. RY*( 9)Cl 1 0.00000 0.82249 23. RY*( 10)Cl 1 0.00000 0.70474 24. RY*( 1) F 2 0.00035 1.67488 25. RY*( 2) F 2 0.00035 1.67488 26. RY*( 3) F 2 0.00006 1.63415 27. RY*( 4) F 2 0.00000 1.34738 28. RY*( 5) F 2 0.00000 1.57718 29. RY*( 6) F 2 0.00000 1.82144 30. RY*( 7) F 2 0.00000 2.09142 31. RY*( 8) F 2 0.00001 3.17922 32. RY*( 9) F 2 0.00000 1.82144 33. RY*( 10) F 2 0.00000 1.34738 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06565 ------------------------------- Total Lewis 25.99265 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00735 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|AEM416|07- Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||ClF Optimisation||0,1|Cl,0.,0.,0.442939044 3|F,0.,0.,-1.2214005843||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9 426958|RMSD=2.247e-009|RMSF=1.418e-004|Dipole=0.,0.,0.3850415|Quadrupo le=-0.3965375,-0.3965375,0.793075,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:44:16 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.chk" ---------------- ClF Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.4429390443 F,0,0.,0.,-1.2214005843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 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 17 0 0.000000 0.000000 0.442939 2 9 0 0.000000 0.000000 -1.221401 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.576118 2 9 0 0.000000 0.000000 -1.088222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205779 14.8205779 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6463889505 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\Coursework\Molecular Modelling 2\aem416_clf.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1064826. 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) = -559.942695782 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 34 NOA= 13 NOB= 13 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1040042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.03D-15 1.11D-08 XBig12= 1.62D+01 3.85D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.03D-15 1.11D-08 XBig12= 3.80D+00 7.77D-01. 6 vectors produced by pass 2 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D-01 2.08D-01. 6 vectors produced by pass 3 Test12= 3.03D-15 1.11D-08 XBig12= 6.99D-03 2.74D-02. 6 vectors produced by pass 4 Test12= 3.03D-15 1.11D-08 XBig12= 1.46D-05 1.78D-03. 4 vectors produced by pass 5 Test12= 3.03D-15 1.11D-08 XBig12= 1.67D-08 5.80D-05. 4 vectors produced by pass 6 Test12= 3.03D-15 1.11D-08 XBig12= 1.10D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 3.03D-15 1.11D-08 XBig12= 4.87D-15 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 10.54 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 Alpha occ. eigenvalues -- -7.29213 -1.21865 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32017 0.38366 0.41873 0.41873 Alpha virt. eigenvalues -- 0.74341 0.74341 0.81963 0.81963 0.86613 Alpha virt. eigenvalues -- 1.12562 1.24285 1.24285 1.57382 1.82430 Alpha virt. eigenvalues -- 1.82430 1.90392 1.90392 2.45156 3.72104 Alpha virt. eigenvalues -- 4.23945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00233 0.00000 2 2S 0.01516 0.00003 1.02231 0.00863 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99133 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02748 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00029 -0.00139 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00724 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00185 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 29 4XX 0.00007 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00007 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29213 -1.21865 -0.83311 -0.52314 -0.46713 1 1 Cl 1S 0.00000 0.02105 0.08198 -0.02046 0.00000 2 2S 0.00000 -0.09373 -0.36594 0.09624 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13697 4 2PY 0.99133 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04535 0.00023 0.18397 0.00000 6 3S 0.00000 0.17841 0.76569 -0.19567 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34524 8 3PY 0.02748 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09435 -0.00455 -0.46014 0.00000 10 4S 0.00000 0.03437 0.27410 -0.17130 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.16965 12 4PY -0.00724 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00191 0.01855 -0.11711 0.00000 14 5XX 0.00000 -0.01384 -0.01342 -0.01324 0.00000 15 5YY 0.00000 -0.01384 -0.01342 -0.01324 0.00000 16 5ZZ 0.00000 0.02793 0.00384 0.05189 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03830 19 5YZ -0.00052 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22161 0.08096 0.04257 0.00000 21 2S 0.00000 0.49576 -0.17786 -0.07884 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56811 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07803 0.13993 0.49354 0.00000 25 3S 0.00000 0.47759 -0.23698 -0.16645 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.39021 27 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05365 0.07749 0.32958 0.00000 29 4XX 0.00000 0.00449 -0.00088 0.00202 0.00000 30 4YY 0.00000 0.00449 -0.00088 0.00202 0.00000 31 4ZZ 0.00000 0.03304 0.01236 0.03799 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.02525 34 4YZ -0.00053 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46713 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0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.14174 26 27 28 29 30 V V V V V Eigenvalues -- 1.24285 1.57382 1.82430 1.82430 1.90392 1 1 Cl 1S 0.00000 0.00885 0.00000 0.00000 0.00000 2 2S 0.00000 0.02434 0.00000 0.00000 0.00000 3 2PX -0.01338 0.00000 0.00000 0.00000 0.02425 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00584 0.00000 0.00000 0.00000 6 3S 0.00000 0.32358 0.00000 0.00000 0.00000 7 3PX 0.07397 0.00000 0.00000 0.00000 -0.05977 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.06229 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93404 0.00000 0.00000 0.00000 11 4PX -0.26800 0.00000 0.00000 0.00000 -0.11865 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.76081 0.00000 0.00000 0.00000 14 5XX 0.00000 0.16008 -0.05558 0.00000 0.00000 15 5YY 0.00000 0.16008 0.05558 0.00000 0.00000 16 5ZZ 0.00000 -0.37491 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06418 0.00000 18 5XZ 0.33459 0.00000 0.00000 0.00000 0.34889 19 5YZ 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13 14 15 11 4PX 0.28178 12 4PY 0.00000 0.28178 13 4PZ 0.00000 0.00000 0.02822 14 5XX 0.00000 0.00000 0.00000 0.00177 15 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 16 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00035 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00394 -0.00003 -0.00003 22 2PX -0.00318 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00318 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01031 -0.00012 -0.00012 25 3S 0.00000 0.00000 -0.01700 -0.00016 -0.00016 26 3PX -0.01396 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01396 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02131 -0.00200 -0.00200 29 4XX 0.00000 0.00000 0.00017 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00017 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00324 -0.00013 -0.00013 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00090 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00755 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00358 19 5YZ 0.00000 0.00000 0.00000 0.00358 20 2 F 1S -0.00003 0.00000 0.00000 0.00000 2.08725 21 2S 0.00119 0.00000 0.00000 0.00000 -0.05284 22 2PX 0.00000 0.00000 0.00116 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00116 0.00000 24 2PZ 0.00552 0.00000 0.00000 0.00000 0.00000 25 3S 0.00160 0.00000 0.00000 0.00000 -0.04029 26 3PX 0.00000 0.00000 0.00537 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00537 0.00000 28 3PZ 0.01446 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00003 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00198 0.00000 0.00000 0.00000 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 21 22 23 24 25 21 2S 0.56803 22 2PX 0.00000 0.91593 23 2PY 0.00000 0.00000 0.91593 24 2PZ 0.00000 0.00000 0.00000 0.53850 25 3S 0.44639 0.00000 0.00000 0.00000 0.62436 26 3PX 0.00000 0.32126 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32126 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17752 0.00000 29 4XX 0.00185 0.00000 0.00000 0.00000 0.00269 30 4YY 0.00185 0.00000 0.00000 0.00000 0.00269 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00909 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.45210 27 3PY 0.00000 0.45210 28 3PZ 0.00000 0.00000 0.23505 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52053 7 3PX 1.39834 8 3PY 1.39834 9 3PZ 0.63256 10 4S 0.49814 11 4PX 0.60840 12 4PY 0.60840 13 4PZ 0.10547 14 5XX -0.02304 15 5YY -0.02304 16 5ZZ 0.01377 17 5XY 0.00000 18 5XZ 0.01040 19 5YZ 0.01040 20 2 F 1S 1.99343 21 2S 0.96669 22 2PX 1.23326 23 2PY 1.23326 24 2PZ 0.77237 25 3S 0.98314 26 3PX 0.75231 27 3PY 0.75231 28 3PZ 0.53497 29 4XX 0.00484 30 4YY 0.00484 31 4ZZ 0.04297 32 4XY 0.00000 33 4XZ 0.00395 34 4YZ 0.00395 Condensed to atoms (all electrons): 1 2 1 Cl 16.633844 0.083874 2 F 0.083874 9.198407 Mulliken charges: 1 1 Cl 0.282282 2 F -0.282282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282282 2 F -0.282282 APT charges: 1 1 Cl 0.209736 2 F -0.209736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.209736 2 F -0.209736 Electronic spatial extent (au): = 95.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9787 Tot= 0.9787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1092 YY= -17.1092 ZZ= -15.5091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5334 YY= -0.5334 ZZ= 1.0667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3789 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8622 YYYY= -15.8622 ZZZZ= -62.6197 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4699 YYZZ= -14.4699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864638895054D+01 E-N=-1.428899173961D+03 KE= 5.578694454547D+02 Symmetry A1 KE= 4.526826075876D+02 Symmetry A2 KE=-1.548092277107D-50 Symmetry B1 KE= 5.259341893355D+01 Symmetry B2 KE= 5.259341893355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630741 136.907993 2 O -24.744146 37.086599 3 O -9.540569 21.555697 4 O -7.310685 20.531057 5 O -7.292132 20.562406 6 O -7.292132 20.562406 7 O -1.218645 3.708726 8 O -0.833110 3.530700 9 O -0.523138 3.020532 10 O -0.467127 2.842577 11 O -0.467127 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121504 3.374688 15 V 0.320175 2.043370 16 V 0.383664 2.666250 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822637 20 V 0.743406 2.822637 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125616 3.831542 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573817 3.246804 28 V 1.824298 2.807778 29 V 1.824298 2.807778 30 V 1.903924 3.103489 31 V 1.903924 3.103489 32 V 2.451557 5.452718 33 V 3.721043 10.989862 34 V 4.239454 14.741113 Total kinetic energy from orbitals= 5.578694454547D+02 Exact polarizability: 7.372 0.000 7.372 0.000 0.000 16.885 Approx polarizability: 9.247 0.000 9.247 0.000 0.000 29.827 ******************************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: ClF Optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36702 2 Cl 1 S Cor( 2S) 1.99999 -10.74952 3 Cl 1 S Val( 3S) 1.93580 -0.86816 4 Cl 1 S Ryd( 4S) 0.00438 0.41423 5 Cl 1 S Ryd( 5S) 0.00000 4.18454 6 Cl 1 px Cor( 2p) 2.00000 -7.29135 7 Cl 1 px Val( 3p) 1.99914 -0.36297 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29135 10 Cl 1 py Val( 3p) 1.99914 -0.36297 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30880 13 Cl 1 pz Val( 3p) 0.73442 -0.30056 14 Cl 1 pz Ryd( 4p) 0.00586 0.47952 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82249 16 Cl 1 dxz Ryd( 3d) 0.00317 0.85879 17 Cl 1 dyz Ryd( 3d) 0.00317 0.85879 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82249 19 Cl 1 dz2 Ryd( 3d) 0.00517 1.08694 20 F 2 S Cor( 1S) 1.99999 -24.60602 21 F 2 S Val( 2S) 1.94581 -1.26469 22 F 2 S Ryd( 3S) 0.00109 1.66428 23 F 2 S Ryd( 4S) 0.00002 3.21887 24 F 2 px Val( 2p) 1.99547 -0.42987 25 F 2 px Ryd( 3p) 0.00007 1.19559 26 F 2 py Val( 2p) 1.99547 -0.42987 27 F 2 py Ryd( 3p) 0.00007 1.19559 28 F 2 pz Val( 2p) 1.36255 -0.42389 29 F 2 pz Ryd( 3p) 0.00003 1.52269 30 F 2 dxy Ryd( 3d) 0.00000 1.82144 31 F 2 dxz Ryd( 3d) 0.00164 1.82566 32 F 2 dyz Ryd( 3d) 0.00164 1.82566 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82144 34 F 2 dz2 Ryd( 3d) 0.00492 2.07652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30877 9.99997 6.66850 0.02276 16.69123 F 2 -0.30877 1.99999 7.29930 0.00948 9.30877 ======================================================================= * Total * 0.00000 11.99996 13.96780 0.03224 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96780 ( 99.7700% of 14) Natural Minimal Basis 25.96776 ( 99.8760% of 26) Natural Rydberg Basis 0.03224 ( 0.1240% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99265 0.00735 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99269 ( 99.948% of 14) ================== ============================ Total Lewis 25.99265 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00735 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00735 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.27%) 0.5854*Cl 1 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 0.0000 0.0000 0.2181 -0.0782 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9646 0.0920 0.0000 0.0000 0.0000 0.0000 0.0863 ( 65.73%) 0.8107* F 2 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 0.0000 0.2788 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9580 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2)Cl 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (1.99996) LP ( 1)Cl 1 s( 95.17%)p 0.05( 4.83%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2199 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.20%)p 0.08( 7.80%)d 0.00( 0.00%) 0.0000 0.9602 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2793 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99683) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99683) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00317) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.11%)d89.27( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 15. (0.00317) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.11%)d89.27( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.32%)p 0.36( 19.39%)d 0.51( 27.29%) 0.0000 0.0000 0.0073 0.7266 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0522 -0.4372 0.0000 0.0000 0.0000 0.0000 0.5224 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 18. (0.00000) RY*( 5)Cl 1 s( 12.97%)p 6.21( 80.59%)d 0.50( 6.44%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.40%)p 0.04( 1.30%)d 1.95( 65.30%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.18%)p 0.10( 4.52%)d 1.07( 49.31%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 28. (0.00000) RY*( 5) F 2 s( 1.74%)p55.07( 95.77%)d 1.43( 2.49%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.48%)p 0.00( 0.03%)d 0.48( 32.49%) 31. (0.00001) RY*( 8) F 2 s( 84.56%)p 0.00( 0.09%)d 0.18( 15.35%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.73%) 0.8107*Cl 1 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) ( 34.27%) -0.5854* F 2 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.56 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72524 2. CR ( 1)Cl 1 2.00000 -100.36702 3. CR ( 2)Cl 1 1.99999 -10.74952 4. CR ( 3)Cl 1 2.00000 -7.29135 5. CR ( 4)Cl 1 2.00000 -7.29135 6. CR ( 5)Cl 1 1.99999 -7.30880 7. CR ( 1) F 2 1.99999 -24.60602 8. LP ( 1)Cl 1 1.99996 -0.85482 9. LP ( 2)Cl 1 1.99965 -0.36318 10. LP ( 3)Cl 1 1.99965 -0.36318 11. LP ( 1) F 2 1.99978 -1.18905 12. LP ( 2) F 2 1.99683 -0.43089 14(v) 13. LP ( 3) F 2 1.99683 -0.43089 15(v) 14. RY*( 1)Cl 1 0.00317 0.84536 15. RY*( 2)Cl 1 0.00317 0.84536 16. RY*( 3)Cl 1 0.00022 0.83298 17. RY*( 4)Cl 1 0.00000 0.43890 18. RY*( 5)Cl 1 0.00000 0.45412 19. RY*( 6)Cl 1 0.00000 0.82249 20. RY*( 7)Cl 1 0.00000 4.15122 21. RY*( 8)Cl 1 0.00000 0.43890 22. RY*( 9)Cl 1 0.00000 0.82249 23. RY*( 10)Cl 1 0.00000 0.70474 24. RY*( 1) F 2 0.00035 1.67488 25. RY*( 2) F 2 0.00035 1.67488 26. RY*( 3) F 2 0.00006 1.63415 27. RY*( 4) F 2 0.00000 1.34738 28. RY*( 5) F 2 0.00000 1.57718 29. RY*( 6) F 2 0.00000 1.82144 30. RY*( 7) F 2 0.00000 2.09142 31. RY*( 8) F 2 0.00001 3.17922 32. RY*( 9) F 2 0.00000 1.82144 33. RY*( 10) F 2 0.00000 1.34738 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06565 ------------------------------- Total Lewis 25.99265 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00735 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0072 -0.0057 -0.0057 10.3163 10.3163 780.9995 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5160503 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 SG Frequencies -- 780.9995 Red. masses -- 22.6381 Frc consts -- 8.1356 IR Inten -- 11.6966 Atom AN X Y Z 1 17 0.00 0.00 0.48 2 9 0.00 0.00 -0.88 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 121.77266 121.77266 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.71127 Rotational constant (GHZ): 14.820578 Zero-point vibrational energy 4671.4 (Joules/Mol) 1.11649 (Kcal/Mol) Vibrational temperatures: 1123.68 (Kelvin) Zero-point correction= 0.001779 (Hartree/Particle) Thermal correction to Energy= 0.004224 Thermal correction to Enthalpy= 0.005168 Thermal correction to Gibbs Free Energy= -0.019581 Sum of electronic and zero-point Energies= -559.940917 Sum of electronic and thermal Energies= -559.938472 Sum of electronic and thermal Enthalpies= -559.937528 Sum of electronic and thermal Free Energies= -559.962277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.650 5.651 52.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.880 Rotational 0.592 1.987 13.987 Vibrational 1.169 0.683 0.223 Q Log10(Q) Ln(Q) Total Bot 0.101576D+10 9.006793 20.738908 Total V=0 0.668634D+10 9.825189 22.623333 Vib (Bot) 0.155505D+00 -0.808255 -1.861076 Vib (V=0) 0.102362D+01 0.010140 0.023349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.419177D+03 2.622397 6.038293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000245589 2 9 0.000000000 0.000000000 0.000245589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245589 RMS 0.000141791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245589 RMS 0.000245589 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.28416 ITU= 0 Eigenvalues --- 0.28416 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14515 -0.00025 0.00000 -0.00086 -0.00086 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.061268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|Cl1F1|AEM416|07- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||ClF Optimisation||0,1|Cl,0.,0.,0.4429390443|F,0.,0.,-1.2 214005843||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426958|RMSD=1. 911e-010|RMSF=1.418e-004|ZeroPoint=0.0017792|Thermal=0.0042238|Dipole= 0.,0.,0.3850415|DipoleDeriv=0.1224461,0.,0.,0.,0.1224461,0.,0.,0.,0.38 43162,-0.1224461,0.,0.,0.,-0.1224461,0.,0.,0.,-0.3843162|Polar=7.37224 32,0.,7.3722432,0.,0.,16.88495|PG=C*V [C*(F1Cl1)]|NImag=0||0.00004958, 0.,0.00004958,0.,0.,0.28415881,-0.00004958,0.,0.,0.00004958,0.,-0.0000 4958,0.,0.,0.00004958,0.,0.,-0.28415881,0.,0.,0.28415881||0.,0.,0.0002 4559,0.,0.,-0.00024559|||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:44:28 2018.