Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- CLF3 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.05263 0.47988 -1.29 F 1.05263 0.47988 0.28 F 1.05263 0.47988 -2.86 F 2.62263 0.47988 -1.29 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 estimate D2E/DX2 ! ! R2 R(1,3) 1.57 estimate D2E/DX2 ! ! R3 R(1,4) 1.57 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-1) 180.0 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.052632 0.479876 -1.290000 2 9 0 1.052632 0.479876 0.280000 3 9 0 1.052632 0.479876 -2.860000 4 9 0 2.622632 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.570000 0.000000 3 F 1.570000 3.140000 0.000000 4 F 1.570000 2.220315 2.220315 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.321136 2 9 0 0.000000 1.570000 0.321136 3 9 0 0.000000 -1.570000 0.321136 4 9 0 0.000000 0.000000 -1.248864 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6019266 5.3959857 3.8633614 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.9693962414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 5.04D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089958. 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) = -759.432064182 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.78344 -24.77050 -24.69953 -24.69952 -9.67299 Alpha occ. eigenvalues -- -7.44075 -7.43630 -7.41883 -1.32962 -1.22404 Alpha occ. eigenvalues -- -1.21297 -0.85716 -0.61762 -0.61175 -0.56351 Alpha occ. eigenvalues -- -0.49828 -0.45007 -0.43702 -0.43695 -0.40648 Alpha occ. eigenvalues -- -0.35814 -0.30137 Alpha virt. eigenvalues -- -0.09083 0.08202 0.27696 0.36008 0.38169 Alpha virt. eigenvalues -- 0.38433 0.60828 0.64836 0.67097 0.81523 Alpha virt. eigenvalues -- 0.94226 1.10718 1.12305 1.14874 1.18197 Alpha virt. eigenvalues -- 1.21654 1.23169 1.27239 1.27721 1.36443 Alpha virt. eigenvalues -- 1.45725 1.54327 1.75390 1.75784 1.78096 Alpha virt. eigenvalues -- 1.81845 1.83316 1.83923 1.87501 1.91840 Alpha virt. eigenvalues -- 1.92663 1.99280 2.02404 2.06119 2.08553 Alpha virt. eigenvalues -- 2.49905 2.55013 2.88276 3.74313 3.89220 Alpha virt. eigenvalues -- 4.45390 4.64414 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.931110 -0.033417 -0.033417 0.085629 2 F -0.033417 9.443280 0.003577 -0.027480 3 F -0.033417 0.003577 9.443280 -0.027480 4 F 0.085629 -0.027480 -0.027480 9.247508 Mulliken charges: 1 1 Cl 1.050096 2 F -0.385959 3 F -0.385959 4 F -0.278177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.050096 2 F -0.385959 3 F -0.385959 4 F -0.278177 Electronic spatial extent (au): = 281.5007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4684 Tot= 0.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3889 YY= -30.1898 ZZ= -25.1803 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5308 YY= -3.2701 ZZ= 1.7394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5248 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5739 YYYY= -167.5414 ZZZZ= -70.4933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.3958 XXZZ= -15.4485 YYZZ= -38.7866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.069693962414D+02 E-N=-2.220735636062D+03 KE= 7.567877841661D+02 Symmetry A1 KE= 5.487892763221D+02 Symmetry A2 KE= 6.207579870743D+00 Symmetry B1 KE= 5.986591579139D+01 Symmetry B2 KE= 1.419250121819D+02 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 -0.077133554 0.000000000 0.000000000 2 9 0.009461381 0.000000000 0.107579938 3 9 0.009461381 0.000000000 -0.107579938 4 9 0.058210791 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.107579938 RMS 0.052172792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107579938 RMS 0.058160007 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57486 R2 0.00000 0.57486 R3 0.00000 0.00000 0.57486 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02090 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01470 0.09726 0.25000 0.57486 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda=-4.63713696D-02 EMin= 1.46967270D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.10041953 RMS(Int)= 0.00404319 Iteration 2 RMS(Cart)= 0.00486230 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.10758 0.00000 0.16925 0.16925 3.13612 R2 2.96687 0.10758 0.00000 0.16925 0.16925 3.13612 R3 2.96687 0.05821 0.00000 0.09158 0.09158 3.05845 A1 1.57080 -0.00936 0.00000 -0.06367 -0.06367 1.50713 A2 1.57080 -0.00936 0.00000 -0.06367 -0.06367 1.50713 A3 3.14159 -0.01871 0.00000 -0.12734 -0.12734 3.01426 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.107580 0.000450 NO RMS Force 0.058160 0.000300 NO Maximum Displacement 0.162896 0.001800 NO RMS Displacement 0.100562 0.001200 NO Predicted change in Energy=-2.526050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.987721 0.479876 -1.290000 2 9 0 1.093311 0.479876 0.366201 3 9 0 1.093311 0.479876 -2.946201 4 9 0 2.606183 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.659563 0.000000 3 F 1.659563 3.312401 0.000000 4 F 1.618462 2.243163 2.243163 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.374245 2 9 0 0.000000 1.656201 0.268655 3 9 0 0.000000 -1.656201 0.268655 4 9 0 0.000000 0.000000 -1.244217 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6405177 4.8489103 3.5772684 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 198.7552803557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 6.36D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089958. 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) = -759.460184415 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0041 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 -0.023048730 0.000000000 0.000000000 2 9 -0.000159555 0.000000000 0.035534699 3 9 -0.000159555 0.000000000 -0.035534699 4 9 0.023367839 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035534699 RMS 0.017327195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035452548 RMS 0.019679387 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= -2.81D-02 DEPred=-2.53D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50075 R2 -0.07411 0.50075 R3 -0.04949 -0.04949 0.54355 A1 0.01193 0.01193 0.00800 0.24808 A2 0.01193 0.01193 0.00800 -0.00192 0.24808 A3 -0.04689 -0.04689 -0.02228 0.00774 0.00774 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03830 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01430 0.11170 0.25000 0.40000 0.57486 Eigenvalues --- 0.57638 RFO step: Lambda=-1.95219637D-03 EMin= 1.42998230D-02 Quartic linear search produced a step of 0.59352. Iteration 1 RMS(Cart)= 0.06826943 RMS(Int)= 0.00039515 Iteration 2 RMS(Cart)= 0.00052738 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.83D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13612 0.03545 0.10045 0.01942 0.11987 3.25599 R2 3.13612 0.03545 0.10045 0.01942 0.11987 3.25599 R3 3.05845 0.02337 0.05435 0.02207 0.07643 3.13488 A1 1.50713 0.00253 -0.03779 0.04977 0.01198 1.51911 A2 1.50713 0.00253 -0.03779 0.04977 0.01198 1.51911 A3 3.01426 0.00506 -0.07558 0.09954 0.02396 3.03821 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035453 0.000450 NO RMS Force 0.019679 0.000300 NO Maximum Displacement 0.121874 0.001800 NO RMS Displacement 0.068430 0.001200 NO Predicted change in Energy=-3.832484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.985895 0.479876 -1.290000 2 9 0 1.074916 0.479876 0.430694 3 9 0 1.074916 0.479876 -3.010694 4 9 0 2.644800 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.722995 0.000000 3 F 1.722995 3.441388 0.000000 4 F 1.658905 2.329232 2.329232 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.375739 2 9 0 0.000000 1.720694 0.286718 3 9 0 0.000000 -1.720694 0.286718 4 9 0 0.000000 0.000000 -1.283166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8463205 4.4922397 3.3283474 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0463929447 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.07D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089958. 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) = -759.465273393 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0044 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 0.002884897 0.000000000 0.000000000 2 9 0.000080073 0.000000000 0.002056969 3 9 0.000080073 0.000000000 -0.002056969 4 9 -0.003045043 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045043 RMS 0.001473940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045043 RMS 0.001489583 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.09D-03 DEPred=-3.83D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6476D-01 Trust test= 1.33D+00 RLast= 1.88D-01 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44666 R2 -0.12820 0.44666 R3 -0.06546 -0.06546 0.54641 A1 -0.00271 -0.00271 -0.00073 0.24756 A2 -0.00271 -0.00271 -0.00073 -0.00244 0.24756 A3 0.01209 0.01209 0.01525 0.01128 0.01128 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02790 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01429 0.11406 0.25000 0.28676 0.57486 Eigenvalues --- 0.57939 RFO step: Lambda=-2.94783904D-05 EMin= 1.42942085D-02 Quartic linear search produced a step of 0.03075. Iteration 1 RMS(Cart)= 0.00330399 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25599 0.00206 0.00369 0.00250 0.00619 3.26218 R2 3.25599 0.00206 0.00369 0.00250 0.00619 3.26218 R3 3.13488 -0.00305 0.00235 -0.00625 -0.00390 3.13098 A1 1.51911 0.00003 0.00037 -0.00014 0.00022 1.51933 A2 1.51911 0.00003 0.00037 -0.00014 0.00022 1.51933 A3 3.03821 0.00006 0.00074 -0.00029 0.00045 3.03866 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.006219 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-1.783448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.986520 0.479876 -1.290000 2 9 0 1.075322 0.479876 0.433985 3 9 0 1.075322 0.479876 -3.013985 4 9 0 2.643361 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.726270 0.000000 3 F 1.726270 3.447970 0.000000 4 F 1.656841 2.330423 2.330423 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.375227 2 9 0 0.000000 1.723985 0.286425 3 9 0 0.000000 -1.723985 0.286425 4 9 0 0.000000 0.000000 -1.281613 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8775665 4.4751048 3.3210137 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8862961731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.11D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089958. 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) = -759.465301268 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0044 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 0.002373455 0.000000000 0.000000000 2 9 -0.000027000 0.000000000 0.000750022 3 9 -0.000027000 0.000000000 -0.000750022 4 9 -0.002319454 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373455 RMS 0.001005803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319454 RMS 0.000903347 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-05 DEPred=-1.78D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 9.4980D-01 2.8797D-02 Trust test= 1.56D+00 RLast= 9.60D-03 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41073 R2 -0.16413 0.41073 R3 0.05438 0.05438 0.36203 A1 -0.00742 -0.00742 0.00312 0.24317 A2 -0.00742 -0.00742 0.00312 -0.00683 0.24317 A3 -0.00051 -0.00051 0.02619 0.01831 0.01831 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03274 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01428 0.11991 0.21218 0.25000 0.40156 Eigenvalues --- 0.57486 RFO step: Lambda=-8.97165453D-06 EMin= 1.42798351D-02 Quartic linear search produced a step of 0.98163. Iteration 1 RMS(Cart)= 0.00331707 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.75D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26218 0.00075 0.00608 -0.00108 0.00499 3.26717 R2 3.26218 0.00075 0.00608 -0.00108 0.00499 3.26717 R3 3.13098 -0.00232 -0.00383 -0.00434 -0.00817 3.12281 A1 1.51933 0.00007 0.00022 0.00120 0.00142 1.52076 A2 1.51933 0.00007 0.00022 0.00120 0.00142 1.52076 A3 3.03866 0.00014 0.00044 0.00241 0.00285 3.04151 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.005222 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-1.337826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.988762 0.479876 -1.290000 2 9 0 1.075241 0.479876 0.436748 3 9 0 1.075241 0.479876 -3.016748 4 9 0 2.641282 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728913 0.000000 3 F 1.728913 3.453497 0.000000 4 F 1.652519 2.331125 2.331125 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373393 2 9 0 0.000000 1.726748 0.286914 3 9 0 0.000000 -1.726748 0.286914 4 9 0 0.000000 0.000000 -1.279126 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9297410 4.4607921 3.3165681 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8397663776 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089958. 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) = -759.465316122 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0044 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 0.000571499 0.000000000 0.000000000 2 9 0.000000980 0.000000000 -0.000193704 3 9 0.000000980 0.000000000 0.000193704 4 9 -0.000573459 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573459 RMS 0.000246730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573459 RMS 0.000224856 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-05 DEPred=-1.34D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 9.4980D-01 3.4037D-02 Trust test= 1.11D+00 RLast= 1.13D-02 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40684 R2 -0.16802 0.40684 R3 0.03140 0.03140 0.26647 A1 -0.01249 -0.01249 0.02186 0.23713 A2 -0.01249 -0.01249 0.02186 -0.01287 0.23713 A3 0.01428 0.01428 0.01908 0.02344 0.02344 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03941 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.01427 0.12376 0.20994 0.25000 0.30386 Eigenvalues --- 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.45478606D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10887 -0.10887 Iteration 1 RMS(Cart)= 0.00061304 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26717 -0.00019 0.00054 -0.00108 -0.00054 3.26663 R2 3.26717 -0.00019 0.00054 -0.00108 -0.00054 3.26663 R3 3.12281 -0.00057 -0.00089 -0.00118 -0.00206 3.12074 A1 1.52076 -0.00001 0.00016 -0.00002 0.00013 1.52089 A2 1.52076 -0.00001 0.00016 -0.00002 0.00013 1.52089 A3 3.04151 -0.00002 0.00031 -0.00005 0.00026 3.04177 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-6.919990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.989155 0.479876 -1.290000 2 9 0 1.075395 0.479876 0.436474 3 9 0 1.075395 0.479876 -3.016474 4 9 0 2.640582 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728627 0.000000 3 F 1.728627 3.452948 0.000000 4 F 1.651427 2.330348 2.330348 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 1.726474 0.286832 3 9 0 0.000000 -1.726474 0.286832 4 9 0 0.000000 0.000000 -1.278355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9019049479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089958. 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) = -759.465316885 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0044 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 0.000037998 0.000000000 0.000000000 2 9 0.000005899 0.000000000 -0.000040624 3 9 0.000005899 0.000000000 0.000040624 4 9 -0.000049795 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049795 RMS 0.000024654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049795 RMS 0.000027772 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.62D-07 DEPred=-6.92D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.22D-03 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40021 R2 -0.17465 0.40021 R3 0.01466 0.01466 0.25009 A1 -0.00911 -0.00911 0.02330 0.23040 A2 -0.00911 -0.00911 0.02330 -0.01960 0.23040 A3 0.00542 0.00542 0.00958 0.03013 0.03013 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.04534 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01426 0.13357 0.21708 0.25000 0.26569 Eigenvalues --- 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.22753609D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15486 -0.17487 0.02001 Iteration 1 RMS(Cart)= 0.00013298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26663 -0.00004 -0.00018 0.00001 -0.00017 3.26646 R2 3.26663 -0.00004 -0.00018 0.00001 -0.00017 3.26646 R3 3.12074 -0.00005 -0.00016 0.00000 -0.00016 3.12058 A1 1.52089 -0.00001 -0.00001 -0.00005 -0.00005 1.52083 A2 1.52089 -0.00001 -0.00001 -0.00005 -0.00005 1.52083 A3 3.04177 -0.00002 -0.00002 -0.00009 -0.00011 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.226881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6514 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.1404 -DE/DX = 0.0 ! ! A2 A(3,1,4) 87.1404 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-1) 174.2807 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.989155 0.479876 -1.290000 2 9 0 1.075395 0.479876 0.436474 3 9 0 1.075395 0.479876 -3.016474 4 9 0 2.640582 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728627 0.000000 3 F 1.728627 3.452948 0.000000 4 F 1.651427 2.330348 2.330348 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 1.726474 0.286832 3 9 0 0.000000 -1.726474 0.286832 4 9 0 0.000000 0.000000 -1.278355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79317 -24.77823 -24.69689 -24.69689 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17368 Alpha occ. eigenvalues -- -1.17139 -0.89010 -0.59475 -0.58889 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43667 -0.41263 -0.40892 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33458 Alpha virt. eigenvalues -- -0.15086 -0.05200 0.28394 0.34770 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59820 0.64046 0.65986 0.77361 Alpha virt. eigenvalues -- 0.80441 1.06255 1.12230 1.12577 1.16591 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24932 1.25826 1.36166 Alpha virt. eigenvalues -- 1.47537 1.54908 1.78129 1.78303 1.78350 Alpha virt. eigenvalues -- 1.81983 1.82399 1.84524 1.84900 1.87466 Alpha virt. eigenvalues -- 1.89365 1.92735 1.94224 1.94972 1.99848 Alpha virt. eigenvalues -- 2.21551 2.32042 2.60823 3.64111 3.80981 Alpha virt. eigenvalues -- 4.20950 4.30358 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778225 0.039255 0.039255 0.095263 2 F 0.039255 9.374397 0.001111 -0.020526 3 F 0.039255 0.001111 9.374397 -0.020526 4 F 0.095263 -0.020526 -0.020526 9.205318 Mulliken charges: 1 1 Cl 1.048003 2 F -0.394237 3 F -0.394237 4 F -0.259528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048003 2 F -0.394237 3 F -0.394237 4 F -0.259528 Electronic spatial extent (au): = 318.8978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8386 Tot= 0.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4526 YY= -31.8571 ZZ= -24.7911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9143 YY= -4.4901 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2127 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4465 YYYY= -202.8449 ZZZZ= -72.1799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8151 XXZZ= -15.9433 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919019049479D+02 E-N=-2.190427356330D+03 KE= 7.561123841379D+02 Symmetry A1 KE= 5.483925016407D+02 Symmetry A2 KE= 6.290385081621D+00 Symmetry B1 KE= 5.968530580658D+01 Symmetry B2 KE= 1.417441916090D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|LZ3717|23- Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||CLF3 optimisation||0,1|Cl,0.9891549627,0.47987615,-1.29|F ,1.0753948756,0.47987615,0.4364740107|F,1.0753948756,0.47987615,-3.016 4740107|F,2.6405815661,0.47987615,-1.29||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-759.4653169|RMSD=1.023e-009|RMSF=2.465e-005|Dipole=-0.32994 09,0.,0.|Quadrupole=1.9150671,1.4232398,-3.3383069,0.,0.,0.|PG=C02V [C 2(F1Cl1),SGV(F2)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:06:56 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.chk" ----------------- CLF3 optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.9891549627,0.47987615,-1.29 F,0,1.0753948756,0.47987615,0.4364740107 F,0,1.0753948756,0.47987615,-3.0164740107 F,0,2.6405815661,0.47987615,-1.29 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7286 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6514 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 87.1404 calculate D2E/DX2 analytically ! ! A2 A(3,1,4) 87.1404 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,4,-1) 174.2807 calculate D2E/DX2 analytically ! ! A4 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.989155 0.479876 -1.290000 2 9 0 1.075395 0.479876 0.436474 3 9 0 1.075395 0.479876 -3.016474 4 9 0 2.640582 0.479876 -1.290000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728627 0.000000 3 F 1.728627 3.452948 0.000000 4 F 1.651427 2.330348 2.330348 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 1.726474 0.286832 3 9 0 0.000000 -1.726474 0.286832 4 9 0 0.000000 0.000000 -1.278355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9019049479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lz3717\Desktop\1styearlab\CLF3 SHERRY TT.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3089958. 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) = -759.465316885 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3056820. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.70D-15 8.33D-09 XBig12= 4.93D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.70D-15 8.33D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.70D-15 8.33D-09 XBig12= 1.51D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.63D-06 8.56D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.35D-08 3.09D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 2.02D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.19D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79317 -24.77823 -24.69689 -24.69689 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17368 Alpha occ. eigenvalues -- -1.17139 -0.89010 -0.59475 -0.58889 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43667 -0.41263 -0.40892 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33458 Alpha virt. eigenvalues -- -0.15086 -0.05200 0.28394 0.34770 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59820 0.64046 0.65986 0.77361 Alpha virt. eigenvalues -- 0.80441 1.06255 1.12230 1.12577 1.16591 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24932 1.25826 1.36166 Alpha virt. eigenvalues -- 1.47537 1.54908 1.78129 1.78303 1.78350 Alpha virt. eigenvalues -- 1.81983 1.82399 1.84524 1.84900 1.87466 Alpha virt. eigenvalues -- 1.89365 1.92735 1.94224 1.94972 1.99848 Alpha virt. eigenvalues -- 2.21551 2.32042 2.60823 3.64111 3.80981 Alpha virt. eigenvalues -- 4.20950 4.30358 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778225 0.039255 0.039255 0.095263 2 F 0.039255 9.374397 0.001111 -0.020526 3 F 0.039255 0.001111 9.374397 -0.020526 4 F 0.095263 -0.020526 -0.020526 9.205318 Mulliken charges: 1 1 Cl 1.048003 2 F -0.394237 3 F -0.394237 4 F -0.259528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048003 2 F -0.394237 3 F -0.394237 4 F -0.259528 APT charges: 1 1 Cl 1.482143 2 F -0.594806 3 F -0.594806 4 F -0.292530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482143 2 F -0.594806 3 F -0.594806 4 F -0.292530 Electronic spatial extent (au): = 318.8978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8386 Tot= 0.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4526 YY= -31.8571 ZZ= -24.7911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9143 YY= -4.4901 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2127 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4465 YYYY= -202.8449 ZZZZ= -72.1799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8151 XXZZ= -15.9433 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919019049479D+02 E-N=-2.190427356507D+03 KE= 7.561123842058D+02 Symmetry A1 KE= 5.483925016632D+02 Symmetry A2 KE= 6.290385087421D+00 Symmetry B1 KE= 5.968530582398D+01 Symmetry B2 KE= 1.417441916312D+02 Exact polarizability: 10.598 0.000 32.984 0.000 0.000 18.649 Approx polarizability: 14.158 0.000 68.973 0.000 0.000 31.805 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 --- -1.0212 -0.0042 -0.0038 -0.0029 6.6594 9.0218 Low frequencies --- 304.7887 309.0711 401.0601 Diagonal vibrational polarizability: 5.0966584 17.7711542 6.0531629 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B1 B2 Frequencies -- 304.7887 309.0710 401.0601 Red. masses -- 21.4773 24.5130 19.3608 Frc consts -- 1.1755 1.3796 1.8348 IR Inten -- 13.5036 18.0913 0.9480 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.39 0.59 0.00 0.00 0.00 0.15 0.00 2 9 0.00 -0.08 -0.57 -0.57 0.00 0.00 0.00 0.25 0.36 3 9 0.00 0.08 -0.57 -0.57 0.00 0.00 0.00 0.25 -0.36 4 9 0.00 0.00 0.42 0.06 0.00 0.00 0.00 -0.77 0.00 4 5 6 A1 A1 B2 Frequencies -- 540.7814 735.8471 752.2585 Red. masses -- 19.0522 22.7471 25.3122 Frc consts -- 3.2828 7.2569 8.4395 IR Inten -- 2.7357 38.0188 370.3594 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 2 9 0.00 0.69 -0.06 0.00 0.17 -0.03 0.00 -0.54 0.06 3 9 0.00 -0.69 -0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 4 9 0.00 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 ------------------- - 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 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.41043 404.45008 543.86051 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62129 0.21415 0.15926 Rotational constants (GHZ): 12.94553 4.46221 3.31839 Zero-point vibrational energy 18206.0 (Joules/Mol) 4.35134 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.52 444.68 577.04 778.06 1058.72 (Kelvin) 1082.33 Zero-point correction= 0.006934 (Hartree/Particle) Thermal correction to Energy= 0.011286 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.019992 Sum of electronic and zero-point Energies= -759.458383 Sum of electronic and thermal Energies= -759.454031 Sum of electronic and thermal Enthalpies= -759.453086 Sum of electronic and thermal Free Energies= -759.485309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.082 13.405 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 23.554 Vibrational 5.305 7.444 4.796 Vibration 1 0.696 1.665 1.390 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.959 Vibration 4 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.156952D+10 9.195766 21.174034 Total V=0 0.242838D+13 12.385317 28.518246 Vib (Bot) 0.144459D-02 -2.840256 -6.539932 Vib (Bot) 1 0.622271D+00 -0.206021 -0.474380 Vib (Bot) 2 0.612140D+00 -0.213149 -0.490794 Vib (Bot) 3 0.444068D+00 -0.352550 -0.811777 Vib (Bot) 4 0.292758D+00 -0.533492 -1.228410 Vib (V=0) 0.223509D+01 0.349294 0.804280 Vib (V=0) 1 0.129826D+01 0.113362 0.261026 Vib (V=0) 2 0.129039D+01 0.110721 0.254944 Vib (V=0) 3 0.116873D+01 0.067713 0.155916 Vib (V=0) 4 0.107940D+01 0.033183 0.076407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.313430D+05 4.496140 10.352746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000038000 0.000000000 0.000000000 2 9 0.000005898 0.000000000 -0.000040623 3 9 0.000005898 0.000000000 0.000040623 4 9 -0.000049796 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049796 RMS 0.000024654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049796 RMS 0.000027772 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20624 R2 0.01168 0.20624 R3 0.01633 0.01633 0.25022 A1 0.01135 -0.01598 0.01152 0.19224 A2 -0.01598 0.01135 0.01152 -0.14537 0.19224 A3 -0.00463 -0.00463 0.02304 0.04687 0.04687 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09373 A4 0.00000 0.07633 D1 0.00000 0.05682 0.04230 ITU= 0 Eigenvalues --- 0.11863 0.13165 0.18952 0.21101 0.26609 Eigenvalues --- 0.34265 Angle between quadratic step and forces= 11.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.94D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26663 -0.00004 0.00000 -0.00018 -0.00018 3.26645 R2 3.26663 -0.00004 0.00000 -0.00018 -0.00018 3.26645 R3 3.12074 -0.00005 0.00000 -0.00016 -0.00016 3.12058 A1 1.52089 -0.00001 0.00000 -0.00005 -0.00005 1.52083 A2 1.52089 -0.00001 0.00000 -0.00005 -0.00005 1.52083 A3 3.04177 -0.00002 0.00000 -0.00011 -0.00011 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.250235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6514 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.1404 -DE/DX = 0.0 ! ! A2 A(3,1,4) 87.1404 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-1) 174.2807 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|Cl1F3|LZ3717|23- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||CLF3 optimisation||0,1|Cl,0.9891549627,0.47987615,-1.29| F,1.0753948756,0.47987615,0.4364740107|F,1.0753948756,0.47987615,-3.01 64740107|F,2.6405815661,0.47987615,-1.29||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-759.4653169|RMSD=3.399e-010|RMSF=2.465e-005|ZeroPoint=0.00 69343|Thermal=0.0112864|Dipole=-0.3299409,0.,0.|DipoleDeriv=1.0760061, 0.,0.,0.,0.6243367,0.,0.,0.,2.7460848,-0.2834682,0.,-0.1500518,0.,-0.2 735656,0.,0.0651837,0.,-1.2273847,-0.2834682,0.,0.1500518,0.,-0.273565 6,0.,-0.0651837,0.,-1.2273847,-0.5090698,0.,0.,0.,-0.0772055,0.,0.,0., -0.2913154|Polar=18.6488104,0.,10.5982223,0.,0.,32.9840028|PG=C02V [C2 (F1Cl1),SGV(F2)]|NImag=0||0.29202676,0.,0.06224881,0.,0.,0.41770915,-0 .03065500,0.,-0.03246875,0.03580885,0.,-0.03284228,0.,0.,0.01735570,-0 .02996497,0.,-0.18459337,0.00647548,0.,0.20603185,-0.03065500,0.,0.032 46875,0.00459956,0.,0.00664755,0.03580885,0.,-0.03284228,0.,0.,0.01732 382,0.,0.,0.01735570,0.02996497,0.,-0.18459337,-0.00664755,0.,-0.01102 585,-0.00647548,0.,0.20603185,-0.23071676,0.,0.,-0.00975341,0.,0.01684 194,-0.00975341,0.,-0.01684194,0.25022357,0.,0.00343575,0.,0.,-0.00183 724,0.,0.,-0.00183724,0.,0.,0.00023873,0.,0.,-0.04852241,0.03264081,0. ,-0.01041263,-0.03264081,0.,-0.01041263,0.,0.,0.06934768||-0.00003800, 0.,0.,-0.00000590,0.,0.00004062,-0.00000590,0.,-0.00004062,0.00004980, 0.,0.|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:07:42 2018.