Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2016 ****************************************** %chk=H:\downloads\Computer Lab\Cl_F_Reaction_Files.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.34053 -2.52322 0.00446 F -1.91053 -2.52322 0.00446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 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 -0.340528 -2.523220 0.004458 2 9 0 -1.910528 -2.523220 0.004458 --------------------------------------------------------------------- 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 0.543462 2 9 0 0.000000 0.000000 -1.026538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 16.6551958 16.6551958 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 51.5694986715 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= 1.91D-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) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (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=1064758. 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) = -559.937374317 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0034 ********************************************************************** 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 -- -101.62609 -24.74521 -9.53683 -7.30699 -7.28818 Alpha occ. eigenvalues -- -7.28818 -1.25489 -0.82542 -0.53791 -0.48808 Alpha occ. eigenvalues -- -0.48808 -0.31721 -0.31721 Alpha virt. eigenvalues -- -0.08320 0.31867 0.39548 0.41671 0.41671 Alpha virt. eigenvalues -- 0.74569 0.74569 0.82030 0.82030 0.90911 Alpha virt. eigenvalues -- 1.15724 1.24617 1.24617 1.57673 1.81257 Alpha virt. eigenvalues -- 1.81257 1.94553 1.94553 2.63055 3.77388 Alpha virt. eigenvalues -- 4.26839 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.62609 -24.74521 -9.53683 -7.30699 -7.28818 1 1 Cl 1S 0.99600 0.00000 -0.28470 -0.00279 0.00000 2 2S 0.01517 0.00000 1.02228 0.01025 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99131 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00013 -0.00926 0.99018 0.00000 6 3S -0.02106 -0.00044 0.07247 0.00059 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02755 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00003 -0.00050 -0.00194 0.03189 0.00000 10 4S 0.00157 -0.00064 -0.01087 -0.00205 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00721 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00001 0.00055 0.00009 -0.00668 0.00000 14 5XX 0.00758 0.00015 -0.01672 0.00055 0.00000 15 5YY 0.00758 0.00015 -0.01672 0.00055 0.00000 16 5ZZ 0.00764 0.00079 -0.01453 -0.00362 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00071 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00002 0.99303 -0.00005 -0.00009 0.00000 21 2S 0.00014 0.01972 0.00010 -0.00145 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 0.00003 0.00082 0.00011 -0.00037 0.00000 25 3S -0.00021 0.01482 -0.00004 0.00378 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00001 -0.00034 -0.00204 0.00505 0.00000 29 4XX 0.00010 -0.00788 0.00019 -0.00130 0.00000 30 4YY 0.00010 -0.00788 0.00019 -0.00130 0.00000 31 4ZZ -0.00010 -0.00822 -0.00126 0.00205 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00069 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.28818 -1.25489 -0.82542 -0.53791 -0.48808 1 1 Cl 1S 0.00000 0.02444 0.07977 -0.02386 0.00000 2 2S 0.00000 -0.10927 -0.35602 0.11174 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13783 4 2PY 0.99131 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.05643 -0.00010 0.18427 0.00000 6 3S 0.00000 0.20397 0.74587 -0.22640 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34551 8 3PY 0.02755 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.11419 -0.00503 -0.45638 0.00000 10 4S 0.00000 0.03199 0.26499 -0.20637 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.15800 12 4PY -0.00721 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00586 0.02124 -0.09819 0.00000 14 5XX 0.00000 -0.01792 -0.01274 -0.01638 0.00000 15 5YY 0.00000 -0.01792 -0.01274 -0.01638 0.00000 16 5ZZ 0.00000 0.03573 0.00385 0.05782 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04660 19 5YZ -0.00071 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.21577 0.09263 0.04491 0.00000 21 2S 0.00000 0.48525 -0.20218 -0.08016 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56490 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.09956 0.16931 0.49236 0.00000 25 3S 0.00000 0.45178 -0.27827 -0.17700 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.38698 27 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.06065 0.08993 0.31973 0.00000 29 4XX 0.00000 0.00588 -0.00085 0.00267 0.00000 30 4YY 0.00000 0.00588 -0.00085 0.00267 0.00000 31 4ZZ 0.00000 0.03710 0.01397 0.03911 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.03056 34 4YZ -0.00069 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.48808 -0.31721 -0.31721 -0.08320 0.31867 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.02120 -0.06926 2 2S 0.00000 0.00000 0.00000 0.09616 0.08334 3 2PX 0.00000 0.00000 -0.26151 0.00000 0.00000 4 2PY -0.13783 -0.26151 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.22481 -0.01383 6 3S 0.00000 0.00000 0.00000 -0.22833 -1.42061 7 3PX 0.00000 0.00000 0.68763 0.00000 0.00000 8 3PY 0.34551 0.68763 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.61255 0.06291 10 4S 0.00000 0.00000 0.00000 -0.24877 1.91355 11 4PX 0.00000 0.00000 0.34365 0.00000 0.00000 12 4PY 0.15800 0.34365 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.63001 -0.36696 14 5XX 0.00000 0.00000 0.00000 -0.05099 -0.04791 15 5YY 0.00000 0.00000 0.00000 -0.05099 -0.04791 16 5ZZ 0.00000 0.00000 0.00000 0.11602 -0.16738 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02185 0.00000 0.00000 19 5YZ -0.04660 0.02185 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.06314 0.02415 21 2S 0.00000 0.00000 0.00000 0.08654 -0.01318 22 2PX 0.00000 0.00000 -0.37160 0.00000 0.00000 23 2PY 0.56490 -0.37160 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.41960 0.12406 25 3S 0.00000 0.00000 0.00000 0.53769 -0.46514 26 3PX 0.00000 0.00000 -0.28135 0.00000 0.00000 27 3PY 0.38698 -0.28135 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.42077 -0.14753 29 4XX 0.00000 0.00000 0.00000 -0.03102 0.03823 30 4YY 0.00000 0.00000 0.00000 -0.03102 0.03823 31 4ZZ 0.00000 0.00000 0.00000 -0.02217 -0.05597 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00170 0.00000 0.00000 34 4YZ 0.03056 -0.00170 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.39548 0.41671 0.41671 0.74569 0.74569 1 1 Cl 1S -0.01079 0.00000 0.00000 0.00000 0.00000 2 2S 0.02719 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.28845 0.00000 0.00000 -0.03624 4 2PY 0.00000 0.00000 0.28845 -0.03624 0.00000 5 2PZ 0.28785 0.00000 0.00000 0.00000 0.00000 6 3S -0.16922 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.12673 0.00000 0.00000 0.13433 8 3PY 0.00000 0.00000 -1.12673 0.13433 0.00000 9 3PZ -1.10117 0.00000 0.00000 0.00000 0.00000 10 4S 0.08196 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.27457 0.00000 0.00000 -0.07029 12 4PY 0.00000 0.00000 1.27457 -0.07029 0.00000 13 4PZ 1.38447 0.00000 0.00000 0.00000 0.00000 14 5XX -0.03619 0.00000 0.00000 0.00000 0.00000 15 5YY -0.03619 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00504 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.08574 0.00000 0.00000 0.88081 19 5YZ 0.00000 0.00000 0.08574 0.88081 0.00000 20 2 F 1S -0.01637 0.00000 0.00000 0.00000 0.00000 21 2S -0.11676 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.04296 0.00000 0.00000 0.34948 23 2PY 0.00000 0.00000 -0.04296 0.34948 0.00000 24 2PZ -0.22135 0.00000 0.00000 0.00000 0.00000 25 3S 0.63737 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.10893 0.00000 0.00000 -0.21028 27 3PY 0.00000 0.00000 -0.10893 -0.21028 0.00000 28 3PZ 0.06352 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08230 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08230 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.01338 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.04178 0.00000 0.00000 -0.16481 34 4YZ 0.00000 0.00000 -0.04178 -0.16481 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.82030 0.82030 0.90911 1.15724 1.24617 1 1 Cl 1S 0.00000 0.00000 -0.00217 0.01175 0.00000 2 2S 0.00000 0.00000 -0.00253 0.01212 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01331 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00516 0.04666 0.00000 6 3S 0.00000 0.00000 -0.06597 0.30583 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.06830 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.01573 -0.26769 0.00000 10 4S 0.00000 0.00000 0.07552 -0.51281 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.28798 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.08092 0.51356 0.00000 14 5XX 0.00000 0.86294 -0.41333 0.26999 0.00000 15 5YY 0.00000 -0.86294 -0.41333 0.26999 0.00000 16 5ZZ 0.00000 0.00000 0.81420 -0.40396 0.00000 17 5XY 0.99644 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.33817 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.01080 -0.07925 0.00000 21 2S 0.00000 0.00000 -1.06785 -0.94399 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.86829 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.02893 0.75850 0.00000 25 3S 0.00000 0.00000 1.72081 2.23927 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.10307 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.32107 -0.66049 0.00000 29 4XX 0.00000 0.04986 -0.45442 -0.47755 0.00000 30 4YY 0.00000 -0.04986 -0.45442 -0.47755 0.00000 31 4ZZ 0.00000 0.00000 -0.38635 -0.44263 0.00000 32 4XY 0.05757 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.16899 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24617 1.57673 1.81257 1.81257 1.94553 1 1 Cl 1S 0.00000 0.00778 0.00000 0.00000 0.00000 2 2S 0.00000 0.02095 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.01331 0.00000 0.00000 0.00000 0.03650 5 2PZ 0.00000 -0.00914 0.00000 0.00000 0.00000 6 3S 0.00000 0.27755 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.06830 0.00000 0.00000 0.00000 -0.10967 9 3PZ 0.00000 0.11260 0.00000 0.00000 0.00000 10 4S 0.00000 -1.03926 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.28798 0.00000 0.00000 0.00000 -0.11563 13 4PZ 0.00000 0.82930 0.00000 0.00000 0.00000 14 5XX 0.00000 0.15798 -0.07844 0.00000 0.00000 15 5YY 0.00000 0.15798 0.07844 0.00000 0.00000 16 5ZZ 0.00000 -0.35871 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.09057 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.33817 0.00000 0.00000 0.00000 0.42617 20 2 F 1S 0.00000 -0.10494 0.00000 0.00000 0.00000 21 2S 0.00000 -1.52224 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.86829 0.00000 0.00000 0.00000 -0.14134 24 2PZ 0.00000 -0.43838 0.00000 0.00000 0.00000 25 3S 0.00000 3.49899 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 1.10307 0.00000 0.00000 0.00000 0.23339 28 3PZ 0.00000 1.04533 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.35371 0.86506 0.00000 0.00000 30 4YY 0.00000 -0.35371 -0.86506 0.00000 0.00000 31 4ZZ 0.00000 -1.12017 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99889 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.16899 0.00000 0.00000 0.00000 1.00348 31 32 33 34 V V V V Eigenvalues -- 1.94553 2.63055 3.77388 4.26839 1 1 Cl 1S 0.00000 -0.04157 0.00260 0.16725 2 2S 0.00000 0.17952 0.00096 -0.78811 3 2PX 0.03650 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.18831 -0.02315 -0.05489 6 3S 0.00000 -0.88778 0.09595 5.48886 7 3PX -0.10967 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.89944 0.26098 0.26319 10 4S 0.00000 -0.54430 -0.83492 -0.02222 11 4PX -0.11563 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.28751 0.63566 0.02651 14 5XX 0.00000 0.57133 0.06174 -2.39624 15 5YY 0.00000 0.57133 0.06174 -2.39624 16 5ZZ 0.00000 -0.54760 -0.24810 -2.67715 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.42617 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00556 -0.61346 -0.00106 21 2S 0.00000 -1.02541 -1.52737 -0.19899 22 2PX -0.14134 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.35687 -0.23440 -0.06429 25 3S 0.00000 1.86377 7.04943 0.25737 26 3PX 0.23339 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.18394 0.77014 0.32924 29 4XX 0.00000 -0.60947 -2.54845 -0.13239 30 4YY 0.00000 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0.00000 0.00000 21 2S 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 -0.00003 0.00000 0.00000 -0.00033 25 3S -0.00004 0.00166 0.00000 0.00000 0.00013 26 3PX 0.00000 0.00000 0.00046 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00046 0.00000 28 3PZ 0.00003 -0.00087 0.00000 0.00000 -0.00711 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00001 -0.00034 0.00000 0.00000 -0.00074 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 6 7 8 9 10 6 3S 1.30977 7 3PX 0.00000 1.18593 8 3PY 0.00000 0.00000 1.18593 9 3PZ 0.00000 0.00000 0.00000 0.44473 10 4S 0.41306 0.00000 0.00000 0.00000 0.22792 11 4PX 0.00000 0.36297 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36297 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05472 0.00000 14 5XX -0.01571 0.00000 0.00000 0.00000 -0.00046 15 5YY -0.01571 0.00000 0.00000 0.00000 -0.00046 16 5ZZ -0.00602 0.00000 0.00000 0.00000 -0.01168 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 0.00017 0.00000 0.00000 -0.00010 0.00040 21 2S -0.00363 0.00000 0.00000 0.00409 -0.00661 22 2PX 0.00000 -0.00295 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00295 0.00000 0.00000 24 2PZ 0.00454 0.00000 0.00000 0.05734 -0.00824 25 3S -0.02859 0.00000 0.00000 -0.01678 -0.01591 26 3PX 0.00000 -0.01839 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.01839 0.00000 0.00000 28 3PZ 0.00496 0.00000 0.00000 0.12155 -0.02842 29 4XX 0.00000 0.00000 0.00000 0.00047 -0.00024 30 4YY 0.00000 0.00000 0.00000 0.00047 -0.00024 31 4ZZ 0.00420 0.00000 0.00000 0.01554 -0.00179 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00227 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00227 0.00000 0.00000 11 12 13 14 15 11 4PX 0.28622 12 4PY 0.00000 0.28622 13 4PZ 0.00000 0.00000 0.02034 14 5XX 0.00000 0.00000 0.00000 0.00218 15 5YY 0.00000 0.00000 0.00000 0.00073 0.00218 16 5ZZ 0.00000 0.00000 0.00000 -0.00089 -0.00089 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 0.00036 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00398 -0.00006 -0.00006 22 2PX -0.00528 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00528 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00781 -0.00024 -0.00024 25 3S 0.00000 0.00000 -0.01579 -0.00028 -0.00028 26 3PX -0.02242 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.02242 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.01464 -0.00299 -0.00299 29 4XX 0.00000 0.00000 0.00019 -0.00001 0.00000 30 4YY 0.00000 0.00000 0.00019 0.00000 -0.00001 31 4ZZ 0.00000 0.00000 0.00267 -0.00024 -0.00024 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00102 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00102 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00984 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00530 19 5YZ 0.00000 0.00000 0.00000 0.00530 20 2 F 1S -0.00006 0.00000 0.00000 0.00000 2.08653 21 2S 0.00236 0.00000 0.00000 0.00000 -0.05250 22 2PX 0.00000 0.00000 0.00227 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00227 0.00000 24 2PZ 0.00896 0.00000 0.00000 0.00000 0.00000 25 3S 0.00246 0.00000 0.00000 0.00000 -0.03999 26 3PX 0.00000 0.00000 0.00805 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00805 0.00000 28 3PZ 0.01761 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00007 0.00000 0.00000 0.00000 -0.00042 30 4YY 0.00007 0.00000 0.00000 0.00000 -0.00042 31 4ZZ 0.00288 0.00000 0.00000 0.00000 -0.00061 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00056 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 21 22 23 24 25 21 2S 0.56631 22 2PX 0.00000 0.91440 23 2PY 0.00000 0.00000 0.91440 24 2PZ 0.00000 0.00000 0.00000 0.56200 25 3S 0.44277 0.00000 0.00000 0.00000 0.62620 26 3PX 0.00000 0.32284 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32284 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17851 0.00000 29 4XX 0.00238 0.00000 0.00000 0.00000 0.00326 30 4YY 0.00238 0.00000 0.00000 0.00000 0.00326 31 4ZZ 0.01063 0.00000 0.00000 0.00000 0.00828 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 0.45782 27 3PY 0.00000 0.45782 28 3PZ 0.00000 0.00000 0.22804 29 4XX 0.00000 0.00000 0.00000 0.00021 30 4YY 0.00000 0.00000 0.00000 0.00007 0.00021 31 4ZZ 0.00000 0.00000 0.00000 0.00025 0.00025 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 0.00635 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00187 34 4YZ 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98810 3 2PX 1.99334 4 2PY 1.99334 5 2PZ 1.98545 6 3S 1.50690 7 3PX 1.39958 8 3PY 1.39958 9 3PZ 0.64368 10 4S 0.50198 11 4PX 0.60555 12 4PY 0.60555 13 4PZ 0.07766 14 5XX -0.02169 15 5YY -0.02169 16 5ZZ 0.02057 17 5XY 0.00000 18 5XZ 0.01618 19 5YZ 0.01618 20 2 F 1S 1.99337 21 2S 0.96406 22 2PX 1.23130 23 2PY 1.23130 24 2PZ 0.81007 25 3S 0.97036 26 3PX 0.74837 27 3PY 0.74837 28 3PZ 0.52298 29 4XX 0.00622 30 4YY 0.00622 31 4ZZ 0.04710 32 4XY 0.00000 33 4XZ 0.00567 34 4YZ 0.00567 Condensed to atoms (all electrons): 1 2 1 Cl 16.649506 0.059432 2 F 0.059432 9.231630 Mulliken charges: 1 1 Cl 0.291062 2 F -0.291062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.291062 2 F -0.291062 Electronic spatial extent (au): = 88.7546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7765 Tot= 0.7765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0632 YY= -17.0632 ZZ= -15.5812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4940 YY= -0.4940 ZZ= 0.9880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3802 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2850 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2850 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8556 YYYY= -15.8556 ZZZZ= -57.1100 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2852 XXZZ= -13.3988 YYZZ= -13.3988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.156949867151D+01 E-N=-1.434801497438D+03 KE= 5.580464420815D+02 Symmetry A1 KE= 4.528260054019D+02 Symmetry A2 KE= 1.290293947660D-34 Symmetry B1 KE= 5.261021833978D+01 Symmetry B2 KE= 5.261021833978D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.626089 136.907716 2 O -24.745210 37.084610 3 O -9.536829 21.554498 4 O -7.306989 20.525155 5 O -7.288185 20.561625 6 O -7.288185 20.561625 7 O -1.254893 3.658662 8 O -0.825422 3.591575 9 O -0.537908 3.090786 10 O -0.488084 2.828458 11 O -0.488084 2.828458 12 O -0.317206 2.915026 13 O -0.317206 2.915026 14 V -0.083204 3.255531 15 V 0.318673 2.113991 16 V 0.395482 2.855191 17 V 0.416714 2.549746 18 V 0.416714 2.549746 19 V 0.745694 2.892792 20 V 0.745694 2.892792 21 V 0.820301 2.615893 22 V 0.820302 2.615893 23 V 0.909106 2.877112 24 V 1.157244 4.068780 25 V 1.246173 4.299208 26 V 1.246173 4.299208 27 V 1.576730 3.152978 28 V 1.812568 2.814889 29 V 1.812568 2.814889 30 V 1.945526 3.238449 31 V 1.945526 3.238449 32 V 2.630555 5.929623 33 V 3.773879 11.126634 34 V 4.268391 14.678170 Total kinetic energy from orbitals= 5.580464420815D+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: Title Card Required Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.91315 2 Cl 1 S Cor( 2S) 1.99998 -11.17364 3 Cl 1 S Val( 3S) 1.91445 -0.87262 4 Cl 1 S Ryd( 4S) 0.00657 0.42380 5 Cl 1 S Ryd( 5S) 0.00000 4.20063 6 Cl 1 px Cor( 2p) 2.00000 -7.28690 7 Cl 1 px Val( 3p) 1.99880 -0.35959 8 Cl 1 px Ryd( 4p) 0.00098 0.42487 9 Cl 1 py Cor( 2p) 2.00000 -7.28690 10 Cl 1 py Val( 3p) 1.99880 -0.35959 11 Cl 1 py Ryd( 4p) 0.00098 0.42487 12 Cl 1 pz Cor( 2p) 1.99998 -7.30396 13 Cl 1 pz Val( 3p) 0.71724 -0.28505 14 Cl 1 pz Ryd( 4p) 0.00823 0.49762 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82574 16 Cl 1 dxz Ryd( 3d) 0.00486 0.88998 17 Cl 1 dyz Ryd( 3d) 0.00486 0.88998 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82574 19 Cl 1 dz2 Ryd( 3d) 0.00694 1.14188 20 F 2 S Cor( 1S) 1.99998 -24.59181 21 F 2 S Val( 2S) 1.92524 -1.27760 22 F 2 S Ryd( 3S) 0.00154 1.86625 23 F 2 S Ryd( 4S) 0.00004 3.11976 24 F 2 px Val( 2p) 1.99266 -0.44137 25 F 2 px Ryd( 3p) 0.00013 1.19979 26 F 2 py Val( 2p) 1.99266 -0.44137 27 F 2 py Ryd( 3p) 0.00013 1.19979 28 F 2 pz Val( 2p) 1.41280 -0.44491 29 F 2 pz Ryd( 3p) 0.00006 1.55910 30 F 2 dxy Ryd( 3d) 0.00000 1.80713 31 F 2 dxz Ryd( 3d) 0.00258 1.83384 32 F 2 dyz Ryd( 3d) 0.00258 1.83384 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.80713 34 F 2 dz2 Ryd( 3d) 0.00695 2.16722 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.33735 9.99995 6.62929 0.03340 16.66265 F 2 -0.33735 1.99998 7.32337 0.01401 9.33735 ======================================================================= * Total * 0.00000 11.99993 13.95265 0.04741 26.00000 Natural Population -------------------------------------------------------- Core 11.99993 ( 99.9995% of 12) Valence 13.95265 ( 99.6618% of 14) Natural Minimal Basis 25.95259 ( 99.8177% of 26) Natural Rydberg Basis 0.04741 ( 0.1823% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.91)3p( 4.71)4S( 0.01)3d( 0.02)4p( 0.01) F 2 [core]2S( 1.93)2p( 5.40)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 25.98815 0.01185 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99993 ( 99.999% of 12) Valence Lewis 13.98821 ( 99.916% of 14) ================== ============================ Total Lewis 25.98815 ( 99.954% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.01185 ( 0.046% of 26) ================== ============================ Total non-Lewis 0.01185 ( 0.046% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 32.65%) 0.5714*Cl 1 s( 7.11%)p12.93( 91.85%)d 0.15( 1.05%) 0.0000 0.0000 0.2482 -0.0972 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9519 0.1113 0.0000 0.0000 0.0000 0.0000 0.1023 ( 67.35%) 0.8206* F 2 s( 11.34%)p 7.77( 88.14%)d 0.05( 0.51%) 0.0000 0.3353 -0.0323 0.0004 0.0000 0.0000 0.0000 0.0000 0.9388 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0716 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. (1.99998) 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. (1.99998) 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. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) LP ( 1)Cl 1 s( 93.72%)p 0.07( 6.28%)d 0.00( 0.00%) 0.0000 0.0000 0.9681 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2505 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0054 9. (1.99948) 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 0.9998 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 10. (1.99948) 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 0.9998 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 11. (1.99960) LP ( 1) F 2 s( 88.72%)p 0.13( 11.28%)d 0.00( 0.00%) 0.0000 0.9419 0.0077 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3359 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0023 12. (1.99485) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 0.0000 13. (1.99485) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 14. (0.00515) RY*( 1)Cl 1 s( 0.00%)p 1.00( 6.56%)d14.24( 93.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9666 0.0000 0.0000 0.0000 15. (0.00515) RY*( 2)Cl 1 s( 0.00%)p 1.00( 6.56%)d14.24( 93.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2562 0.0000 0.0000 0.0000 0.0000 0.0000 0.9666 0.0000 0.0000 16. (0.00041) RY*( 3)Cl 1 s( 65.69%)p 0.38( 24.85%)d 0.14( 9.46%) 0.0000 0.0000 0.0189 0.8082 0.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.4880 0.0000 0.0000 0.0000 0.0000 0.3076 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 18. (0.00001) RY*( 5)Cl 1 s( 21.40%)p 3.52( 75.31%)d 0.15( 3.29%) 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( 99.88%)p 0.00( 0.08%)d 0.00( 0.03%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00001) RY*(10)Cl 1 s( 12.20%)p 0.13( 1.64%)d 7.07( 86.17%) 24. (0.00052) RY*( 1) F 2 s( 0.00%)p 1.00( 24.01%)d 3.16( 75.99%) 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.8717 0.0000 0.0000 0.0000 25. (0.00052) RY*( 2) F 2 s( 0.00%)p 1.00( 24.01%)d 3.16( 75.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.4892 0.0000 0.0000 0.0000 0.0000 0.8717 0.0000 0.0000 26. (0.00007) RY*( 3) F 2 s( 70.86%)p 0.27( 19.04%)d 0.14( 10.10%) 27. (0.00003) RY*( 4) F 2 s( 15.44%)p 0.26( 4.01%)d 5.22( 80.55%) 28. (0.00000) RY*( 5) F 2 s( 24.32%)p 3.11( 75.67%)d 0.00( 0.01%) 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( 89.31%)p 0.02( 1.86%)d 0.10( 8.82%) 31. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 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( 76.10%)d 0.31( 23.90%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 67.35%) 0.8206*Cl 1 s( 7.11%)p12.93( 91.85%)d 0.15( 1.05%) ( 32.65%) -0.5714* F 2 s( 11.34%)p 7.77( 88.14%)d 0.05( 0.51%) 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 9. LP ( 2)Cl 1 / 24. RY*( 1) F 2 0.65 2.00 0.032 10. LP ( 3)Cl 1 / 25. RY*( 2) F 2 0.65 2.00 0.032 11. LP ( 1) F 2 / 16. RY*( 3)Cl 1 0.51 1.85 0.027 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 4.16 1.28 0.065 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 4.16 1.28 0.065 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 -0.82369 2. CR ( 1)Cl 1 2.00000 -99.91315 3. CR ( 2)Cl 1 1.99998 -11.17363 4. CR ( 3)Cl 1 2.00000 -7.28689 5. CR ( 4)Cl 1 2.00000 -7.28689 6. CR ( 5)Cl 1 1.99998 -7.30396 7. CR ( 1) F 2 1.99998 -24.59183 8. LP ( 1)Cl 1 1.99994 -0.85658 9. LP ( 2)Cl 1 1.99948 -0.35988 24(v) 10. LP ( 3)Cl 1 1.99948 -0.35988 25(v) 11. LP ( 1) F 2 1.99960 -1.16954 16(v) 12. LP ( 2) F 2 1.99485 -0.44287 14(v) 13. LP ( 3) F 2 1.99485 -0.44287 15(v) 14. RY*( 1)Cl 1 0.00515 0.83625 15. RY*( 2)Cl 1 0.00515 0.83625 16. RY*( 3)Cl 1 0.00041 0.67680 17. RY*( 4)Cl 1 0.00000 0.47890 18. RY*( 5)Cl 1 0.00001 0.43829 19. RY*( 6)Cl 1 0.00000 0.82574 20. RY*( 7)Cl 1 0.00000 4.18040 21. RY*( 8)Cl 1 0.00000 0.47890 22. RY*( 9)Cl 1 0.00000 0.82574 23. RY*( 10)Cl 1 0.00001 0.93242 24. RY*( 1) F 2 0.00052 1.64329 25. RY*( 2) F 2 0.00052 1.64329 26. RY*( 3) F 2 0.00007 1.86442 27. RY*( 4) F 2 0.00003 2.32415 28. RY*( 5) F 2 0.00000 2.04051 29. RY*( 6) F 2 0.00000 1.80713 30. RY*( 7) F 2 0.00000 2.48313 31. RY*( 8) F 2 0.00000 1.39184 32. RY*( 9) F 2 0.00000 1.80713 33. RY*( 10) F 2 0.00000 1.39184 34. BD*( 1)Cl 1 - F 2 0.00000 0.00577 ------------------------------- Total Lewis 25.98815 ( 99.9544%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01185 ( 0.0456%) ------------------------------- 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 0.065262155 0.000000000 0.000000000 2 9 -0.065262155 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065262155 RMS 0.037679122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065262155 RMS 0.065262155 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 0.57486 ITU= 0 Eigenvalues --- 0.57486 RFO step: Lambda=-7.31590305D-03 EMin= 5.74860867D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07926684 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 2.96687 0.06526 0.00000 0.11210 0.11210 3.07897 Item Value Threshold Converged? Maximum Force 0.065262 0.000450 NO RMS Force 0.065262 0.000300 NO Maximum Displacement 0.056050 0.001800 NO RMS Displacement 0.079267 0.001200 NO Predicted change in Energy=-3.703919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.310868 -2.523220 0.004458 2 9 0 -1.940189 -2.523220 0.004458 --------------------------------------------------------------------- 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 0.563996 2 9 0 0.000000 0.000000 -1.065325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.4644969 15.4644969 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 49.6919381320 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= 2.04D-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:\downloads\Computer Lab\Cl_F_Reaction_Files.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=1064758. 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) = -559.942049316 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0036 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 0.020420152 0.000000000 0.000000000 2 9 -0.020420152 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420152 RMS 0.011789580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020420152 RMS 0.020420152 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= -4.67D-03 DEPred=-3.70D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3630D-01 Trust test= 1.26D+00 RLast= 1.12D-01 DXMaxT set to 3.36D-01 The second derivative matrix: R1 R1 0.40002 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.40002 RFO step: Lambda= 0.00000000D+00 EMin= 4.00017018D-01 Quartic linear search produced a step of 0.59034. Iteration 1 RMS(Cart)= 0.04679475 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 3.07897 0.02042 0.06618 0.00000 0.06618 3.14515 Item Value Threshold Converged? Maximum Force 0.020420 0.000450 NO RMS Force 0.020420 0.000300 NO Maximum Displacement 0.033089 0.001800 NO RMS Displacement 0.046795 0.001200 NO Predicted change in Energy=-4.754234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.293358 -2.523220 0.004458 2 9 0 -1.957698 -2.523220 0.004458 --------------------------------------------------------------------- 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 -1.088223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 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 48.6463587731 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:\downloads\Computer Lab\Cl_F_Reaction_Files.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=1064758. 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) = -559.942695781 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000246145 0.000000000 0.000000000 2 9 0.000246145 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246145 RMS 0.000142112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246145 RMS 0.000246145 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.46D-04 DEPred=-4.75D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 5.6559D-01 1.9853D-01 Trust test= 1.36D+00 RLast= 6.62D-02 DXMaxT set to 3.36D-01 The second derivative matrix: R1 R1 0.31228 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.31228 RFO step: Lambda= 0.00000000D+00 EMin= 3.12284553D-01 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.00061237 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 -0.00087 0.00000 -0.00087 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-9.606117D-08 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 -0.293358 -2.523220 0.004458 2 9 0 -1.957698 -2.523220 0.004458 --------------------------------------------------------------------- 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 -1.088223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 ********************************************************************** 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 -1.21864 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32018 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 2.45155 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 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 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 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 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 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 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 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 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 6 7 8 9 10 O O O O O Eigenvalues -- -7.29213 -1.21864 -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 0.99133 0.00000 0.00000 0.00000 -0.13697 4 2PY 0.00000 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 0.02748 0.00000 0.00000 0.00000 0.34524 8 3PY 0.00000 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 -0.00724 0.00000 0.00000 0.00000 0.16965 12 4PY 0.00000 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 -0.00052 0.00000 0.00000 0.00000 -0.03830 19 5YZ 0.00000 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 -0.00002 0.00000 0.00000 0.00000 0.56811 23 2PY 0.00000 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 0.00021 0.00000 0.00000 0.00000 0.39021 27 3PY 0.00000 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 -0.00053 0.00000 0.00000 0.00000 0.02525 34 4YZ 0.00000 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 0.32018 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 -0.17486 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 -0.09960 -0.22321 0.00000 28 3PZ 0.12564 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08492 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08492 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.01633 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.03001 0.00000 0.00000 -0.15392 34 4YZ 0.00000 0.00000 -0.03001 -0.15392 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.81963 0.81963 0.86613 1.12562 1.24285 1 1 Cl 1S 0.00000 0.00000 -0.00665 0.01343 0.00000 2 2S 0.00000 0.00000 0.00967 0.00089 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01338 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02904 0.05587 0.00000 6 3S 0.00000 0.00000 -0.14063 0.33234 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.07397 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.15246 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11576 -0.50859 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.26800 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.16199 0.51604 0.00000 14 5XX 0.00000 0.86444 -0.41926 0.19827 0.00000 15 5YY 0.00000 -0.86444 -0.41926 0.19827 0.00000 16 5ZZ 0.00000 0.00000 0.81127 -0.31508 0.00000 17 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.33459 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00758 -0.08431 0.00000 21 2S 0.00000 0.00000 -0.97426 -1.15585 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.87757 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.06388 0.72034 0.00000 25 3S 0.00000 0.00000 1.54758 2.58549 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.08876 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.15778 -0.63087 0.00000 29 4XX 0.00000 0.03682 -0.41123 -0.56193 0.00000 30 4YY 0.00000 -0.03682 -0.41123 -0.56193 0.00000 31 4ZZ 0.00000 0.00000 -0.32518 -0.53910 0.00000 32 4XY 0.04252 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14174 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.02425 4 2PY -0.01338 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 0.00000 0.00000 0.00000 0.00000 -0.05977 8 3PY 0.07397 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 0.00000 0.00000 0.00000 0.00000 -0.11865 12 4PY -0.26800 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 0.00000 0.00000 0.00000 0.00000 0.34889 19 5YZ 0.33459 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.09578 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39185 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.11531 23 2PY -0.87757 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.48791 0.00000 0.00000 0.00000 25 3S 0.00000 3.14899 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.17701 27 3PY 1.08876 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.03242 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30567 0.86545 0.00000 0.00000 30 4YY 0.00000 -0.30567 -0.86545 0.00000 0.00000 31 4ZZ 0.00000 -1.09363 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99933 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.99685 34 4YZ -0.14174 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.90392 2.45155 3.72104 4.23945 1 1 Cl 1S 0.00000 -0.03547 0.00998 0.16824 2 2S 0.00000 0.17634 -0.01698 -0.78817 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02425 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15913 -0.02004 -0.03726 6 3S 0.00000 -0.71893 0.36356 5.48903 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.05977 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.67093 0.19283 0.15676 10 4S 0.00000 -0.52302 -0.72596 0.03938 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.11865 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30185 0.56623 -0.00822 14 5XX 0.00000 0.55792 -0.02815 -2.40233 15 5YY 0.00000 0.55792 -0.02815 -2.40233 16 5ZZ 0.00000 -0.47258 -0.33444 -2.58074 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.34889 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00590 -0.59545 0.02715 21 2S 0.00000 -0.95517 -1.37937 -0.09315 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY -0.11531 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38180 -0.21949 -0.06932 25 3S 0.00000 1.69257 6.61275 -0.12056 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.17701 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.01473 0.66094 0.20021 29 4XX 0.00000 -0.60128 -2.45917 -0.00752 30 4YY 0.00000 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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 0.083875 2 F 0.083875 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): = 95.1816 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= -62.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4700 YYZZ= -14.4700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864635877308D+01 E-N=-1.428899113021D+03 KE= 5.578694438416D+02 Symmetry A1 KE= 4.526826062178D+02 Symmetry A2 KE= 1.857384854148D-50 Symmetry B1 KE= 5.259341881189D+01 Symmetry B2 KE= 5.259341881189D+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 -0.467126 2.842577 11 O -0.467126 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121505 3.374689 15 V 0.320175 2.043370 16 V 0.383663 2.666248 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822636 20 V 0.743406 2.822636 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125615 3.831540 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573816 3.246805 28 V 1.824298 2.807778 29 V 1.824299 2.807778 30 V 1.903923 3.103488 31 V 1.903923 3.103488 32 V 2.451555 5.452713 33 V 3.721042 10.989860 34 V 4.239454 14.741114 Total kinetic energy from orbitals= 5.578694438416D+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: Title Card Required Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 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 1.52268 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%)d89.28( 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%)d89.28( 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( 33.41%)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 -10.74951 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 3.17923 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-117|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|BSS15|18-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-0.2933577595,- 2.52321978,0.00445776|F,-1.9576984205,-2.52321978,0.00445776||Version= EM64W-G09RevD.01|State=1-SG|HF=-559.9426958|RMSD=3.259e-009|RMSF=1.421 e-004|Dipole=0.3850421,0.,0.|Quadrupole=0.7930756,-0.3965378,-0.396537 8,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 13:34:37 2016. 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:\downloads\Computer Lab\Cl_F_Reaction_Files.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.2933577595,-2.52321978,0.00445776 F,0,-1.9576984205,-2.52321978,0.00445776 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 -0.293358 -2.523220 0.004458 2 9 0 -1.957698 -2.523220 0.004458 --------------------------------------------------------------------- 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 -1.088223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 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 48.6463587731 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:\downloads\Computer Lab\Cl_F_Reaction_Files.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=1064758. 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) = -559.942695781 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -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= 5.55D-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 -1.21864 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32018 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 2.45155 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 -1.21864 -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 0.00000 4 2PY 0.99133 0.00000 0.00000 0.00000 -0.13697 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 0.00000 8 3PY 0.02748 0.00000 0.00000 0.00000 0.34524 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 0.00000 12 4PY -0.00724 0.00000 0.00000 0.00000 0.16965 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 0.00000 19 5YZ -0.00052 0.00000 0.00000 0.00000 -0.03830 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 0.00000 23 2PY -0.00002 0.00000 0.00000 0.00000 0.56811 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 0.00000 27 3PY 0.00021 0.00000 0.00000 0.00000 0.39021 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 0.00000 34 4YZ -0.00053 0.00000 0.00000 0.00000 0.02525 11 12 13 14 15 O O O V V Eigenvalues -- -0.46713 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0.00000 0.00000 0.00000 -0.00206 15 5YY -0.01672 0.00000 0.00000 0.00000 -0.00206 16 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00815 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 0.00010 0.00000 0.00000 -0.00001 0.00029 21 2S -0.00246 0.00000 0.00000 0.00165 -0.00486 22 2PX 0.00000 -0.00190 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00190 0.00000 0.00000 24 2PZ 0.00235 0.00000 0.00000 0.04473 -0.00616 25 3S -0.01962 0.00000 0.00000 -0.01516 -0.01253 26 3PX 0.00000 -0.01275 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.01275 0.00000 0.00000 28 3PZ 0.00267 0.00000 0.00000 0.11647 -0.02237 29 4XX -0.00003 0.00000 0.00000 0.00026 -0.00015 30 4YY -0.00003 0.00000 0.00000 0.00026 -0.00015 31 4ZZ 0.00295 0.00000 0.00000 0.01242 -0.00101 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 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 0.083875 2 F 0.083875 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): = 95.1816 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= -62.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4700 YYZZ= -14.4700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864635877308D+01 E-N=-1.428899113007D+03 KE= 5.578694438474D+02 Symmetry A1 KE= 4.526826062236D+02 Symmetry A2 KE=-2.407721107230D-51 Symmetry B1 KE= 5.259341881188D+01 Symmetry B2 KE= 5.259341881188D+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 -0.467126 2.842577 11 O -0.467126 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121505 3.374689 15 V 0.320175 2.043370 16 V 0.383663 2.666248 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822636 20 V 0.743406 2.822636 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125615 3.831540 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573816 3.246805 28 V 1.824298 2.807778 29 V 1.824299 2.807778 30 V 1.903923 3.103488 31 V 1.903923 3.103488 32 V 2.451555 5.452713 33 V 3.721042 10.989860 34 V 4.239454 14.741114 Total kinetic energy from orbitals= 5.578694438474D+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: Title Card Required Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 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 1.52268 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%)d89.28( 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%)d89.28( 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( 33.41%)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 -10.74951 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 --- 0.0040 0.0054 0.0054 10.3347 10.3347 780.9974 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5160500 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 -- 780.9974 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 121.77281 121.77281 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): 14.820560 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 0.101577D+10 9.006796 20.738914 Total V=0 0.668635D+10 9.825189 22.623334 Vib (Bot) 0.155506D+00 -0.808253 -1.861071 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 0.419178D+03 2.622398 6.038295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000246141 0.000000000 0.000000000 2 9 0.000246141 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246141 RMS 0.000142110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246141 RMS 0.000246141 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)= 0.00061251 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 -0.00087 -0.00087 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.066054D-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-117|Freq|RB3LYP|6-31G(d,p)|Cl1F1|BSS15|18-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,-0.2933577595,-2.52321978,0.0 0445776|F,-1.9576984205,-2.52321978,0.00445776||Version=EM64W-G09RevD. 01|State=1-SG|HF=-559.9426958|RMSD=1.171e-009|RMSF=1.421e-004|ZeroPoin t=0.0017792|Thermal=0.0042238|Dipole=0.3850423,0.,0.|DipoleDeriv=0.384 315,0.,0.,0.,0.1224463,0.,0.,0.,0.1224463,-0.384315,0.,0.,0.,-0.122446 3,0.,0.,0.,-0.1224463|Polar=16.8849734,0.,7.3722426,0.,0.,7.3722426|PG =C*V [C*(F1Cl1)]|NImag=0||0.28415724,0.,0.00004976,0.,0.,0.00004976,-0 .28415724,0.,0.,0.28415724,0.,-0.00004976,0.,0.,0.00004976,0.,0.,-0.00 004976,0.,0.,0.00004976||0.00024614,0.,0.,-0.00024614,0.,0.|||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 13:34:42 2016.