Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-May-2018 ****************************************** %chk=H:\Desktop\second_year_lab\ALCL2BRGMG216.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt 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; -------------------- AlCl2Br optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.45511 0.13932 0. Cl -2.57511 -1.80058 0. Br 0.93489 0.13932 0. Br -2.65011 2.20912 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.455108 0.139319 0.000000 2 17 0 -2.575108 -1.800578 0.000000 3 35 0 0.934892 0.139319 0.000000 4 35 0 -2.650108 2.209120 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Br 2.390000 4.010399 0.000000 4 Br 2.390000 4.010399 4.139601 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.455700 2 17 0 0.000000 0.000000 2.695700 3 35 0 0.000000 -2.069801 -0.739300 4 35 0 0.000000 2.069801 -0.739300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4626794 0.7473985 0.4946452 Standard basis: 6-31G(d,p) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 567.3121749570 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= 98 RedAO= T EigKep= 7.14D-04 NBF= 42 10 16 30 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 16 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14933140. 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) = -5846.24542446 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93017-482.93010-101.55608 -61.89261 -61.89191 Alpha occ. eigenvalues -- -56.41052 -56.41048 -56.40839 -56.40827 -56.40821 Alpha occ. eigenvalues -- -56.40815 -56.18789 -9.47223 -8.60192 -8.60170 Alpha occ. eigenvalues -- -7.23334 -7.22815 -7.22747 -6.55189 -6.55189 Alpha occ. eigenvalues -- -6.54450 -6.54449 -6.54360 -6.54360 -4.26039 Alpha occ. eigenvalues -- -2.81713 -2.81224 -2.81211 -2.66809 -2.66809 Alpha occ. eigenvalues -- -2.66620 -2.66620 -2.66549 -2.66549 -2.65958 Alpha occ. eigenvalues -- -2.65958 -2.65956 -2.65956 -0.82185 -0.77701 Alpha occ. eigenvalues -- -0.77101 -0.45230 -0.38515 -0.37540 -0.34831 Alpha occ. eigenvalues -- -0.33795 -0.32488 -0.32197 -0.31636 -0.30831 Alpha virt. eigenvalues -- -0.10783 -0.07758 0.02283 0.02743 0.07426 Alpha virt. eigenvalues -- 0.13639 0.14972 0.15233 0.28928 0.29977 Alpha virt. eigenvalues -- 0.30096 0.32679 0.33518 0.38727 0.41500 Alpha virt. eigenvalues -- 0.44070 0.45136 0.45225 0.45312 0.46353 Alpha virt. eigenvalues -- 0.46404 0.47980 0.48265 0.52137 0.52583 Alpha virt. eigenvalues -- 0.52980 0.54446 0.56729 0.59404 0.61683 Alpha virt. eigenvalues -- 0.61958 0.64698 0.76940 0.85682 0.86117 Alpha virt. eigenvalues -- 0.90230 0.90445 0.92670 0.95698 1.15772 Alpha virt. eigenvalues -- 1.61011 1.66444 2.00596 4.24509 8.66679 Alpha virt. eigenvalues -- 8.71000 74.44948 75.20100 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257389 0.329537 0.368817 0.368817 2 Cl 0.329537 16.958088 -0.013761 -0.013761 3 Br 0.368817 -0.013761 34.866870 -0.014259 4 Br 0.368817 -0.013761 -0.014259 34.866870 Mulliken charges: 1 1 Al 0.675440 2 Cl -0.260104 3 Br -0.207668 4 Br -0.207668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.675440 2 Cl -0.260104 3 Br -0.207668 4 Br -0.207668 Electronic spatial extent (au): = 1799.5304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6074 Tot= 0.6074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9647 YY= -63.8973 ZZ= -67.0562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3414 YY= -0.5912 ZZ= -3.7502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -51.0949 XYY= 0.0000 XXY= 0.0000 XXZ= -11.5965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -18.1066 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.6556 YYYY= -978.1658 ZZZZ= -783.4441 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.2911 XXZZ= -141.8512 YYZZ= -289.1007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.673121749570D+02 E-N=-1.507252737255D+04 KE= 5.811792766988D+03 Symmetry A1 KE= 2.747487240051D+03 Symmetry A2 KE= 3.769878455896D+02 Symmetry B1 KE= 4.417168716354D+02 Symmetry B2 KE= 2.245600809711D+03 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 13 0.000557112 0.000964946 0.000000000 2 17 0.018703281 0.032395032 0.000000000 3 35 -0.036807407 -0.000989219 0.000000000 4 35 0.017547015 -0.032370759 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036807407 RMS 0.018511303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037406561 RMS 0.024266757 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 0.17088 R2 0.00000 0.08882 R3 0.00000 0.00000 0.08882 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.08882 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.98510246D-02 EMin= 3.72915798D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.11191892 RMS(Int)= 0.00014072 Iteration 2 RMS(Cart)= 0.00027996 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.64D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03741 0.00000 -0.11726 -0.11726 4.11572 R2 4.51645 -0.03681 0.00000 -0.19517 -0.19517 4.32128 R3 4.51645 -0.03681 0.00000 -0.19517 -0.19517 4.32128 A1 2.09440 -0.00149 0.00000 -0.00335 -0.00335 2.09105 A2 2.09440 -0.00149 0.00000 -0.00335 -0.00335 2.09105 A3 2.09440 0.00298 0.00000 0.00670 0.00670 2.10109 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037407 0.000450 NO RMS Force 0.024267 0.000300 NO Maximum Displacement 0.182319 0.001800 NO RMS Displacement 0.111943 0.001200 NO Predicted change in Energy=-1.421718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.448296 0.151119 0.000000 2 17 0 -2.537269 -1.735039 0.000000 3 35 0 0.838412 0.143462 0.000000 4 35 0 -2.598281 2.127637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177947 0.000000 3 Br 2.286721 3.863158 0.000000 4 Br 2.286721 3.863158 3.968352 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.425455 2 17 0 0.000000 0.000000 2.603402 3 35 0 0.000000 -1.984176 -0.711268 4 35 0 0.000000 1.984176 -0.711268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5728702 0.8132966 0.5360941 Standard basis: 6-31G(d,p) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 590.6421948187 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= 98 RedAO= T EigKep= 7.07D-04 NBF= 42 10 16 30 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 16 30 Initial guess from the checkpoint file: "H:\Desktop\second_year_lab\ALCL2BRGMG216.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (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) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=14933140. 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) = -5846.25984005 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0059 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 13 -0.002600962 -0.004504998 0.000000000 2 17 0.012018456 0.020816577 0.000000000 3 35 -0.016662802 -0.001254113 0.000000000 4 35 0.007245307 -0.015057466 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020816577 RMS 0.009845797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024036913 RMS 0.012840480 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-02 DEPred=-1.42D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14588 R2 -0.00945 0.09899 R3 -0.00945 0.01017 0.09899 A1 -0.00240 -0.00244 -0.00244 0.24994 A2 -0.00240 -0.00244 -0.00244 -0.00006 0.24994 A3 0.00480 0.00488 0.00488 0.00012 0.00012 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24976 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.10415 0.15014 0.25000 Eigenvalues --- 0.25040 RFO step: Lambda=-1.07799513D-03 EMin= 3.72915798D-03 Quartic linear search produced a step of 0.70583. Iteration 1 RMS(Cart)= 0.08808843 RMS(Int)= 0.00030538 Iteration 2 RMS(Cart)= 0.00057079 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11572 -0.02404 -0.08277 -0.07313 -0.15590 3.95983 R2 4.32128 -0.01666 -0.13776 0.02375 -0.11401 4.20727 R3 4.32128 -0.01666 -0.13776 0.02375 -0.11401 4.20727 A1 2.09105 -0.00189 -0.00236 -0.00848 -0.01084 2.08020 A2 2.09105 -0.00189 -0.00236 -0.00848 -0.01084 2.08020 A3 2.10109 0.00377 0.00473 0.01696 0.02169 2.12278 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024037 0.000450 NO RMS Force 0.012840 0.000300 NO Maximum Displacement 0.142995 0.001800 NO RMS Displacement 0.088024 0.001200 NO Predicted change in Energy=-4.785189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.445856 0.155344 0.000000 2 17 0 -2.493581 -1.659369 0.000000 3 35 0 0.780309 0.123745 0.000000 4 35 0 -2.586304 2.067460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.095450 0.000000 3 Br 2.226389 3.727982 0.000000 4 Br 2.226389 3.727982 3.887430 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.403775 2 17 0 0.000000 0.000000 2.499225 3 35 0 0.000000 -1.943715 -0.681942 4 35 0 0.000000 1.943715 -0.681942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7083862 0.8475087 0.5664834 Standard basis: 6-31G(d,p) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 607.7737616366 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= 98 RedAO= T EigKep= 7.03D-04 NBF= 42 10 16 30 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 16 30 Initial guess from the checkpoint file: "H:\Desktop\second_year_lab\ALCL2BRGMG216.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (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) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=14933140. 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) = -5846.26387945 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0059 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 13 0.000224895 0.000389530 0.000000000 2 17 0.000132509 0.000229512 0.000000000 3 35 0.000391052 -0.000638468 0.000000000 4 35 -0.000748456 0.000019427 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748456 RMS 0.000340792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001775056 RMS 0.000854951 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 1 2 3 DE= -4.04D-03 DEPred=-4.79D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7754D-01 Trust test= 8.44D-01 RLast= 2.26D-01 DXMaxT set to 6.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14885 R2 0.00392 0.11767 R3 0.00392 0.02885 0.11767 A1 -0.00504 -0.00398 -0.00398 0.24970 A2 -0.00504 -0.00398 -0.00398 -0.00030 0.24970 A3 0.01008 0.00795 0.00795 0.00060 0.00060 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24880 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.14191 0.15000 0.25000 Eigenvalues --- 0.25166 RFO step: Lambda=-2.14068478D-05 EMin= 3.72915798D-03 Quartic linear search produced a step of 0.00088. Iteration 1 RMS(Cart)= 0.00707000 RMS(Int)= 0.00001396 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95983 -0.00027 -0.00014 -0.00246 -0.00260 3.95723 R2 4.20727 0.00040 -0.00010 0.00234 0.00224 4.20950 R3 4.20727 0.00040 -0.00010 0.00234 0.00224 4.20950 A1 2.08020 -0.00089 -0.00001 -0.00355 -0.00356 2.07665 A2 2.08020 -0.00089 -0.00001 -0.00355 -0.00356 2.07665 A3 2.12278 0.00178 0.00002 0.00709 0.00711 2.12989 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.011315 0.001800 NO RMS Displacement 0.007074 0.001200 NO Predicted change in Energy=-1.070910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.444442 0.157794 0.000000 2 17 0 -2.491480 -1.655729 0.000000 3 35 0 0.782780 0.118258 0.000000 4 35 0 -2.592292 2.066857 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.094076 0.000000 3 Br 2.227573 3.723950 0.000000 4 Br 2.227573 3.723950 3.897198 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.399567 2 17 0 0.000000 0.000000 2.493643 3 35 0 0.000000 -1.948599 -0.679804 4 35 0 0.000000 1.948599 -0.679804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7172255 0.8432657 0.5655467 Standard basis: 6-31G(d,p) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 607.4603832083 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= 98 RedAO= T EigKep= 7.02D-04 NBF= 42 10 16 30 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 16 30 Initial guess from the checkpoint file: "H:\Desktop\second_year_lab\ALCL2BRGMG216.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (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) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=14933140. 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) = -5846.26389564 A.U. after 8 cycles NFock= 8 Conv=0.75D-09 -V/T= 2.0059 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 13 0.000476232 0.000824858 0.000000000 2 17 -0.000132108 -0.000228818 0.000000000 3 35 -0.000012630 -0.000390068 0.000000000 4 35 -0.000331494 -0.000205972 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824858 RMS 0.000326806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095119 RMS 0.000516693 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-03 DXNew= 1.1395D+00 2.8872D-02 Trust test= 1.51D+00 RLast= 9.62D-03 DXMaxT set to 6.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17382 R2 -0.01072 0.12444 R3 -0.01072 0.03562 0.12444 A1 0.00139 -0.00093 -0.00093 0.22390 A2 0.00139 -0.00093 -0.00093 -0.02610 0.22390 A3 -0.00279 0.00186 0.00186 0.05219 0.05219 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14561 D1 0.00000 0.00373 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.08882 0.09317 0.15030 0.18382 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.08187074D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05042 -1.05042 Iteration 1 RMS(Cart)= 0.01014288 RMS(Int)= 0.00003904 Iteration 2 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.12D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95723 0.00026 -0.00273 0.00452 0.00179 3.95902 R2 4.20950 -0.00001 0.00235 -0.00247 -0.00012 4.20938 R3 4.20950 -0.00001 0.00235 -0.00247 -0.00012 4.20938 A1 2.07665 -0.00055 -0.00374 -0.00216 -0.00589 2.07076 A2 2.07665 -0.00055 -0.00374 -0.00216 -0.00589 2.07076 A3 2.12989 0.00110 0.00747 0.00431 0.01178 2.14167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.015480 0.001800 NO RMS Displacement 0.010132 0.001200 NO Predicted change in Energy=-9.913069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.441442 0.162990 0.000000 2 17 0 -2.488953 -1.651352 0.000000 3 35 0 0.785444 0.110337 0.000000 4 35 0 -2.600483 2.065204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.095022 0.000000 3 Br 2.227509 3.718229 0.000000 4 Br 2.227509 3.718229 3.909733 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.391337 2 17 0 0.000000 0.000000 2.486359 3 35 0 0.000000 -1.954866 -0.676507 4 35 0 0.000000 1.954866 -0.676507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7298407 0.8378671 0.5644632 Standard basis: 6-31G(d,p) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 270 primitive gaussians, 98 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 607.1683019576 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= 98 RedAO= T EigKep= 7.02D-04 NBF= 42 10 16 30 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 16 30 Initial guess from the checkpoint file: "H:\Desktop\second_year_lab\ALCL2BRGMG216.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (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) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=14933140. 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) = -5846.26390635 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0059 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 13 0.000136660 0.000236703 0.000000000 2 17 -0.000070936 -0.000122865 0.000000000 3 35 -0.000087956 -0.000025111 0.000000000 4 35 0.000022231 -0.000088727 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236703 RMS 0.000096422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141872 RMS 0.000079383 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= -1.07D-05 DEPred=-9.91D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.1395D+00 4.3620D-02 Trust test= 1.08D+00 RLast= 1.45D-02 DXMaxT set to 6.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16748 R2 -0.01057 0.12682 R3 -0.01057 0.03800 0.12682 A1 0.00509 -0.00341 -0.00341 0.22303 A2 0.00509 -0.00341 -0.00341 -0.02697 0.22303 A3 -0.01017 0.00682 0.00682 0.05394 0.05394 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14211 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.08510 0.08882 0.15115 0.18424 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.19946352D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23185 -0.46862 0.23677 Iteration 1 RMS(Cart)= 0.00077263 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95902 0.00014 0.00103 -0.00008 0.00095 3.95997 R2 4.20938 -0.00009 -0.00056 -0.00007 -0.00063 4.20876 R3 4.20938 -0.00009 -0.00056 -0.00007 -0.00063 4.20876 A1 2.07076 -0.00004 -0.00052 -0.00001 -0.00053 2.07022 A2 2.07076 -0.00004 -0.00052 -0.00001 -0.00053 2.07022 A3 2.14167 0.00008 0.00105 0.00001 0.00106 2.14274 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.673083D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.095 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.2275 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.2275 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.6455 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.6455 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7089 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.441442 0.162990 0.000000 2 17 0 -2.488953 -1.651352 0.000000 3 35 0 0.785444 0.110337 0.000000 4 35 0 -2.600483 2.065204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.095022 0.000000 3 Br 2.227509 3.718229 0.000000 4 Br 2.227509 3.718229 3.909733 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] 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 13 0 0.000000 0.000000 0.391337 2 17 0 0.000000 0.000000 2.486359 3 35 0 0.000000 -1.954866 -0.676507 4 35 0 0.000000 1.954866 -0.676507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7298407 0.8378671 0.5644632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.92835-482.92827-101.54958 -61.89149 -61.89070 Alpha occ. eigenvalues -- -56.40861 -56.40849 -56.40688 -56.40672 -56.40663 Alpha occ. eigenvalues -- -56.40658 -56.15313 -9.46816 -8.60137 -8.60112 Alpha occ. eigenvalues -- -7.22848 -7.22428 -7.22342 -6.55043 -6.55042 Alpha occ. eigenvalues -- -6.54430 -6.54429 -6.54321 -6.54321 -4.23352 Alpha occ. eigenvalues -- -2.78949 -2.78539 -2.78528 -2.66698 -2.66696 Alpha occ. eigenvalues -- -2.66532 -2.66532 -2.66446 -2.66446 -2.65956 Alpha occ. eigenvalues -- -2.65956 -2.65952 -2.65952 -0.83038 -0.78711 Alpha occ. eigenvalues -- -0.77857 -0.45772 -0.39134 -0.38486 -0.35640 Alpha occ. eigenvalues -- -0.34142 -0.33014 -0.32762 -0.32111 -0.30876 Alpha virt. eigenvalues -- -0.06155 -0.05556 0.04582 0.05790 0.07942 Alpha virt. eigenvalues -- 0.14652 0.15209 0.16322 0.28579 0.30746 Alpha virt. eigenvalues -- 0.31163 0.32973 0.33231 0.38336 0.41118 Alpha virt. eigenvalues -- 0.42986 0.44742 0.44804 0.45050 0.46790 Alpha virt. eigenvalues -- 0.46911 0.48708 0.49345 0.53135 0.54347 Alpha virt. eigenvalues -- 0.55173 0.58444 0.59282 0.62873 0.64534 Alpha virt. eigenvalues -- 0.65048 0.69501 0.82816 0.86096 0.86445 Alpha virt. eigenvalues -- 0.94211 0.95483 0.97774 1.03299 1.24872 Alpha virt. eigenvalues -- 1.62983 1.69712 2.03787 4.25169 8.69365 Alpha virt. eigenvalues -- 8.74244 75.01081 75.79475 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.262332 0.380263 0.424185 0.424185 2 Cl 0.380263 16.865033 -0.022910 -0.022910 3 Br 0.424185 -0.022910 34.773343 -0.019836 4 Br 0.424185 -0.022910 -0.019836 34.773343 Mulliken charges: 1 1 Al 0.509036 2 Cl -0.199475 3 Br -0.154781 4 Br -0.154781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.509036 2 Cl -0.199475 3 Br -0.154781 4 Br -0.154781 Electronic spatial extent (au): = 1590.5067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6722 Tot= 0.6722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4231 YY= -62.3914 ZZ= -65.3631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6361 YY= -0.3322 ZZ= -3.3039 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -43.3212 XYY= 0.0000 XXY= 0.0000 XXZ= -10.5112 XZZ= 0.0000 YZZ= 0.0000 YYZ= -16.0858 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.1025 YYYY= -872.1532 ZZZZ= -664.0637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -164.2168 XXZZ= -122.3942 YYZZ= -254.4379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.071683019576D+02 E-N=-1.515290276423D+04 KE= 5.812239115947D+03 Symmetry A1 KE= 2.747838233315D+03 Symmetry A2 KE= 3.769835341811D+02 Symmetry B1 KE= 4.416411129976D+02 Symmetry B2 KE= 2.245776235454D+03 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d,p)|Al1Br2Cl1|GMG216 |07-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||AlCl2Br optimisation||0,1|Al,-1.441441691,0.1629902319,0.| Cl,-2.4889527649,-1.651352161,0.|Br,0.7854444536,0.1103374542,0.|Br,-2 .6004833988,2.0652038203,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-5 846.2639064|RMSD=2.614e-009|RMSF=9.642e-005|Dipole=0.1322251,0.2290206 ,0.|Quadrupole=-0.7993351,-1.9040334,2.7033685,-0.9566969,0.,0.|PG=C02 V [C2(Al1Cl1),SGV(Br2)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 07 12:44:29 2018.