Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2292. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------------------- Al2Cl4Br2 Isomer 1 optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 1.09119 0. Br 0. -1.09119 0. Al 1.09119 0. 0. Al -1.09119 0. 0. Cl -2.3842 0. -1.82913 Cl -2.3842 0. 1.82913 Cl 2.3842 0. 1.82913 Cl 2.3842 0. -1.82913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,7) 2.24 estimate D2E/DX2 ! ! R6 R(3,8) 2.24 estimate D2E/DX2 ! ! R7 R(4,5) 2.24 estimate D2E/DX2 ! ! R8 R(4,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(3,2,4) 90.0 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0 estimate D2E/DX2 ! ! A4 A(1,3,7) 114.0898 estimate D2E/DX2 ! ! A5 A(1,3,8) 114.0898 estimate D2E/DX2 ! ! A6 A(2,3,7) 114.0898 estimate D2E/DX2 ! ! A7 A(2,3,8) 114.0898 estimate D2E/DX2 ! ! A8 A(7,3,8) 109.4872 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0 estimate D2E/DX2 ! ! A10 A(1,4,5) 114.0898 estimate D2E/DX2 ! ! A11 A(1,4,6) 114.0898 estimate D2E/DX2 ! ! A12 A(2,4,5) 114.0898 estimate D2E/DX2 ! ! A13 A(2,4,6) 114.0898 estimate D2E/DX2 ! ! A14 A(5,4,6) 109.4872 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,3,7) -116.5583 estimate D2E/DX2 ! ! D3 D(4,1,3,8) 116.5583 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -116.5583 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 116.5583 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(4,2,3,7) 116.5583 estimate D2E/DX2 ! ! D9 D(4,2,3,8) -116.5583 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,4,5) 116.5583 estimate D2E/DX2 ! ! D12 D(3,2,4,6) -116.5583 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.091191 0.000000 2 35 0 0.000000 -1.091191 0.000000 3 13 0 1.091191 0.000000 0.000000 4 13 0 -1.091191 0.000000 0.000000 5 17 0 -2.384201 0.000000 -1.829132 6 17 0 -2.384201 0.000000 1.829132 7 17 0 2.384201 0.000000 1.829132 8 17 0 2.384201 0.000000 -1.829132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.182383 0.000000 3 Al 1.543178 1.543178 0.000000 4 Al 1.543178 1.543178 2.182383 0.000000 5 Cl 3.197005 3.197005 3.927350 2.240000 0.000000 6 Cl 3.197005 3.197005 3.927350 2.240000 3.658265 7 Cl 3.197005 3.197005 2.240000 3.927350 6.010039 8 Cl 3.197005 3.197005 2.240000 3.927350 4.768403 6 7 8 6 Cl 0.000000 7 Cl 4.768403 0.000000 8 Cl 6.010039 3.658265 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.091191 2 35 0 0.000000 0.000000 -1.091191 3 13 0 1.091191 0.000000 0.000000 4 13 0 -1.091191 0.000000 0.000000 5 17 0 -2.384201 1.829132 0.000000 6 17 0 -2.384201 -1.829132 0.000000 7 17 0 2.384201 -1.829132 0.000000 8 17 0 2.384201 1.829132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7704882 0.4825543 0.3807433 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 172.5961740876 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.99D-03 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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 (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1G) (B3U) (B1U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B2U) (B1G) Virtual (AG) (B1G) (B1U) (B3U) (AG) (B2U) (B2G) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (B2G) (B3G) (B1U) (B2G) (B2U) (AG) (B3U) (AU) (AG) (B3U) (B1G) (B3G) (B2U) (B1G) (B2G) (B1U) (B2U) (AG) (B3U) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -88.2517758974 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 3.4544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (B2U) (B2G) (AG) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B2U) (B1G) Virtual (AG) (B1G) (B1U) (B3U) (AG) (B2U) (B2G) (B3U) (B2U) (AG) (B1U) (B1G) (B3U) (B2G) (B3G) (B1U) (B2G) (AG) (B2U) (B3U) (AU) (B3U) (AG) (B1G) (B3G) (B1G) (B2U) (B2G) (B2U) (B1U) (AG) (B3U) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.32639 -1.03897 -0.85131 -0.83591 -0.83569 Alpha occ. eigenvalues -- -0.82757 -0.71180 -0.68028 -0.63215 -0.62423 Alpha occ. eigenvalues -- -0.51263 -0.44598 -0.42599 -0.42069 -0.41062 Alpha occ. eigenvalues -- -0.37444 -0.36509 -0.36079 -0.35406 -0.34916 Alpha occ. eigenvalues -- -0.34666 -0.34162 -0.33904 -0.33753 Alpha virt. eigenvalues -- -0.05092 -0.02612 0.00089 0.00978 0.03331 Alpha virt. eigenvalues -- 0.05135 0.06438 0.10424 0.11226 0.11499 Alpha virt. eigenvalues -- 0.14502 0.16229 0.29273 0.32574 0.35796 Alpha virt. eigenvalues -- 0.41589 0.45578 0.49287 0.50084 0.62223 Alpha virt. eigenvalues -- 0.65614 0.69038 0.69370 0.70619 0.71755 Alpha virt. eigenvalues -- 0.75283 0.75418 0.78948 0.79782 0.80222 Alpha virt. eigenvalues -- 0.82675 0.84302 7.45794 7.61673 7.99725 Alpha virt. eigenvalues -- 9.20942 9.27902 10.69318 19.63666 20.00717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 7.399641 -0.967057 0.173120 0.173120 -0.053237 -0.053237 2 Br -0.967057 7.399641 0.173120 0.173120 -0.053237 -0.053237 3 Al 0.173120 0.173120 3.605395 -1.763058 -0.025052 -0.025052 4 Al 0.173120 0.173120 -1.763058 3.605395 0.385921 0.385921 5 Cl -0.053237 -0.053237 -0.025052 0.385921 7.026241 -0.018877 6 Cl -0.053237 -0.053237 -0.025052 0.385921 -0.018877 7.026241 7 Cl -0.053237 -0.053237 0.385921 -0.025052 -0.000022 0.000168 8 Cl -0.053237 -0.053237 0.385921 -0.025052 0.000168 -0.000022 7 8 1 Br -0.053237 -0.053237 2 Br -0.053237 -0.053237 3 Al 0.385921 0.385921 4 Al -0.025052 -0.025052 5 Cl -0.000022 0.000168 6 Cl 0.000168 -0.000022 7 Cl 7.026241 -0.018877 8 Cl -0.018877 7.026241 Mulliken charges: 1 1 Br 0.434124 2 Br 0.434124 3 Al 0.089684 4 Al 0.089684 5 Cl -0.261904 6 Cl -0.261904 7 Cl -0.261904 8 Cl -0.261904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.434124 2 Br 0.434124 3 Al 0.089684 4 Al 0.089684 5 Cl -0.261904 6 Cl -0.261904 7 Cl -0.261904 8 Cl -0.261904 Electronic spatial extent (au): = 1237.1105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.3632 YY= -114.2091 ZZ= -95.5390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6595 YY= -2.5053 ZZ= 16.1648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2171.2465 YYYY= -1163.2959 ZZZZ= -332.5332 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -605.5522 XXZZ= -378.0673 YYZZ= -242.9172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.725961740876D+02 E-N=-5.190277027907D+02 KE= 3.595629811720D+01 Symmetry AG KE= 6.368925807266D+00 Symmetry B1G KE= 4.458964570746D+00 Symmetry B2G KE= 3.378407254984D+00 Symmetry B3G KE= 3.414465584265D+00 Symmetry AU KE= 1.738403904994D+00 Symmetry B1U KE= 4.894027258777D+00 Symmetry B2U KE= 5.931842817609D+00 Symmetry B3U KE= 5.771260918563D+00 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 1.711847541 0.000000000 2 35 0.000000000 -1.711847541 0.000000000 3 13 1.439513228 0.000000000 0.000000000 4 13 -1.439513228 0.000000000 0.000000000 5 17 0.001936437 0.000000000 0.007606263 6 17 0.001936437 0.000000000 -0.007606263 7 17 -0.001936437 0.000000000 -0.007606263 8 17 -0.001936437 0.000000000 0.007606263 ------------------------------------------------------------------- Cartesian Forces: Max 1.711847541 RMS 0.645674295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.112805017 RMS 0.384337113 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11575 0.16370 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19033 0.19033 0.19033 0.19033 Eigenvalues --- 0.19631 0.19966 0.20423 0.25000 1.06546 Eigenvalues --- 1.12455 1.33022 1.33022 RFO step: Lambda=-1.68091632D+00 EMin= 1.15747538D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04579106 RMS(Int)= 0.00045824 Iteration 2 RMS(Cart)= 0.00065806 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001741 ClnCor: largest displacement from symmetrization is 2.36D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91618 1.11281 0.00000 0.14768 0.14768 3.06387 R2 2.91618 1.11281 0.00000 0.14768 0.14768 3.06387 R3 2.91618 1.11281 0.00000 0.14768 0.14768 3.06387 R4 2.91618 1.11281 0.00000 0.14768 0.14768 3.06387 R5 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23140 R6 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23140 R7 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23140 R8 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23140 A1 1.57080 -0.12062 0.00000 -0.02508 -0.02508 1.54571 A2 1.57080 -0.12062 0.00000 -0.02508 -0.02508 1.54571 A3 1.57080 0.12062 0.00000 0.02508 0.02508 1.59588 A4 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A5 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A6 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A7 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A8 1.91091 -0.00239 0.00000 -0.00079 -0.00084 1.91007 A9 1.57080 0.12062 0.00000 0.02508 0.02508 1.59588 A10 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A11 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A12 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A13 1.99124 -0.02621 0.00000 -0.00536 -0.00537 1.98587 A14 1.91091 -0.00239 0.00000 -0.00079 -0.00084 1.91007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03433 -0.02513 0.00000 -0.00535 -0.00533 -2.03966 D3 2.03433 0.02513 0.00000 0.00535 0.00533 2.03966 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03433 -0.02513 0.00000 -0.00535 -0.00533 -2.03966 D6 2.03433 0.02513 0.00000 0.00535 0.00533 2.03966 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03433 0.02513 0.00000 0.00535 0.00533 2.03966 D9 -2.03433 -0.02513 0.00000 -0.00535 -0.00533 -2.03966 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03433 0.02513 0.00000 0.00535 0.00533 2.03966 D12 -2.03433 -0.02513 0.00000 -0.00535 -0.00533 -2.03966 Item Value Threshold Converged? Maximum Force 1.112805 0.000015 NO RMS Force 0.384337 0.000010 NO Maximum Displacement 0.131426 0.000060 NO RMS Displacement 0.045555 0.000040 NO Predicted change in Energy=-6.133355D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.160739 0.000000 2 35 0 0.000000 -1.160739 0.000000 3 13 0 1.131984 0.000000 0.000000 4 13 0 -1.131984 0.000000 0.000000 5 17 0 -2.425281 0.000000 -1.827905 6 17 0 -2.425281 0.000000 1.827905 7 17 0 2.425281 0.000000 1.827905 8 17 0 2.425281 0.000000 -1.827905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.321478 0.000000 3 Al 1.621328 1.621328 0.000000 4 Al 1.621328 1.621328 2.263969 0.000000 5 Cl 3.251236 3.251236 3.999421 2.239163 0.000000 6 Cl 3.251236 3.251236 3.999421 2.239163 3.655809 7 Cl 3.251236 3.251236 2.239163 3.999421 6.073952 8 Cl 3.251236 3.251236 2.239163 3.999421 4.850562 6 7 8 6 Cl 0.000000 7 Cl 4.850562 0.000000 8 Cl 6.073952 3.655809 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.160739 2 35 0 0.000000 0.000000 -1.160739 3 13 0 1.131984 0.000000 0.000000 4 13 0 -1.131984 0.000000 0.000000 5 17 0 -2.425281 1.827905 0.000000 6 17 0 -2.425281 -1.827905 0.000000 7 17 0 2.425281 -1.827905 0.000000 8 17 0 2.425281 1.827905 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7431909 0.4575434 0.3718073 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.8728784279 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.53D-03 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (B2U) (B2G) (AG) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B2U) (B1G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -88.8363484421 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -V/T= 3.5043 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 1.289835318 0.000000000 2 35 0.000000000 -1.289835318 0.000000000 3 13 1.084624864 0.000000000 0.000000000 4 13 -1.084624864 0.000000000 0.000000000 5 17 0.002932450 0.000000000 0.007414313 6 17 0.002932450 0.000000000 -0.007414313 7 17 -0.002932450 0.000000000 -0.007414313 8 17 -0.002932450 0.000000000 0.007414313 ------------------------------------------------------------------- Cartesian Forces: Max 1.289835318 RMS 0.486502260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.838294911 RMS 0.289214355 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.85D-01 DEPred=-6.13D-01 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0113D-01 Trust test= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05974169 RMS(Int)= 0.03243626 Iteration 2 RMS(Cart)= 0.03106571 RMS(Int)= 0.00010901 Iteration 3 RMS(Cart)= 0.00005120 RMS(Int)= 0.00010409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010409 ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06387 0.83829 0.29536 0.00000 0.29536 3.35923 R2 3.06387 0.83829 0.29536 0.00000 0.29536 3.35923 R3 3.06387 0.83829 0.29536 0.00000 0.29536 3.35923 R4 3.06387 0.83829 0.29536 0.00000 0.29536 3.35923 R5 4.23140 -0.00775 -0.00316 0.00000 -0.00316 4.22824 R6 4.23140 -0.00775 -0.00316 0.00000 -0.00316 4.22824 R7 4.23140 -0.00775 -0.00316 0.00000 -0.00316 4.22824 R8 4.23140 -0.00775 -0.00316 0.00000 -0.00316 4.22824 A1 1.54571 -0.08325 -0.05016 0.00000 -0.05016 1.49555 A2 1.54571 -0.08325 -0.05016 0.00000 -0.05016 1.49555 A3 1.59588 0.08325 0.05016 0.00000 0.05016 1.64604 A4 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A5 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A6 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A7 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A8 1.91007 -0.00162 -0.00168 0.00000 -0.00200 1.90807 A9 1.59588 0.08325 0.05016 0.00000 0.05016 1.64604 A10 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A11 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A12 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A13 1.98587 -0.01830 -0.01075 0.00000 -0.01084 1.97503 A14 1.91007 -0.00162 -0.00168 0.00000 -0.00200 1.90807 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03966 -0.01706 -0.01066 0.00000 -0.01055 -2.05021 D3 2.03966 0.01706 0.01066 0.00000 0.01055 2.05021 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03966 -0.01706 -0.01066 0.00000 -0.01055 -2.05021 D6 2.03966 0.01706 0.01066 0.00000 0.01055 2.05021 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03966 0.01706 0.01066 0.00000 0.01055 2.05021 D9 -2.03966 -0.01706 -0.01066 0.00000 -0.01055 -2.05021 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03966 0.01706 0.01066 0.00000 0.01055 2.05021 D12 -2.03966 -0.01706 -0.01066 0.00000 -0.01055 -2.05021 Item Value Threshold Converged? Maximum Force 0.838295 0.000015 NO RMS Force 0.289214 0.000010 NO Maximum Displacement 0.269521 0.000060 NO RMS Displacement 0.089724 0.000040 NO Predicted change in Energy=-6.770624D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.303363 0.000000 2 35 0 0.000000 -1.303363 0.000000 3 13 0 1.208803 0.000000 0.000000 4 13 0 -1.208803 0.000000 0.000000 5 17 0 -2.502955 0.000000 -1.825248 6 17 0 -2.502955 0.000000 1.825248 7 17 0 2.502955 0.000000 1.825248 8 17 0 2.502955 0.000000 -1.825248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.606727 0.000000 3 Al 1.777628 1.777628 0.000000 4 Al 1.777628 1.777628 2.417607 0.000000 5 Cl 3.360814 3.360814 4.136264 2.237489 0.000000 6 Cl 3.360814 3.360814 4.136264 2.237489 3.650496 7 Cl 3.360814 3.360814 2.237489 4.136264 6.195583 8 Cl 3.360814 3.360814 2.237489 4.136264 5.005910 6 7 8 6 Cl 0.000000 7 Cl 5.005910 0.000000 8 Cl 6.195583 3.650496 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.303363 2 35 0 0.000000 0.000000 -1.303363 3 13 0 1.208803 0.000000 0.000000 4 13 0 -1.208803 0.000000 0.000000 5 17 0 -2.502955 1.825248 0.000000 6 17 0 -2.502955 -1.825248 0.000000 7 17 0 2.502955 -1.825248 0.000000 8 17 0 2.502955 1.825248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6884098 0.4131390 0.3556154 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 162.1944631790 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.14D-03 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (B2G) (AG) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B2U) (B1G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -89.6039212744 A.U. after 12 cycles NFock= 12 Conv=0.20D-09 -V/T= 3.5849 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.720530057 0.000000000 2 35 0.000000000 -0.720530057 0.000000000 3 13 0.623099141 0.000000000 0.000000000 4 13 -0.623099141 0.000000000 0.000000000 5 17 0.004650238 0.000000000 0.006593559 6 17 0.004650238 0.000000000 -0.006593559 7 17 -0.004650238 0.000000000 -0.006593559 8 17 -0.004650238 0.000000000 0.006593559 ------------------------------------------------------------------- Cartesian Forces: Max 0.720530057 RMS 0.275007015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.472841978 RMS 0.162552873 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68174. Iteration 1 RMS(Cart)= 0.06060104 RMS(Int)= 0.10100161 Iteration 2 RMS(Cart)= 0.06462992 RMS(Int)= 0.03238376 Iteration 3 RMS(Cart)= 0.03098516 RMS(Int)= 0.00031100 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00031099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031099 ClnCor: largest displacement from symmetrization is 1.57D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35923 0.47284 0.49673 0.00000 0.49673 3.85596 R2 3.35923 0.47284 0.49673 0.00000 0.49673 3.85596 R3 3.35923 0.47284 0.49673 0.00000 0.49673 3.85596 R4 3.35923 0.47284 0.49673 0.00000 0.49673 3.85596 R5 4.22824 -0.00807 -0.00532 0.00000 -0.00532 4.22292 R6 4.22824 -0.00807 -0.00532 0.00000 -0.00532 4.22292 R7 4.22824 -0.00807 -0.00532 0.00000 -0.00532 4.22292 R8 4.22824 -0.00807 -0.00532 0.00000 -0.00532 4.22292 A1 1.49555 -0.02847 -0.08436 0.00000 -0.08434 1.41121 A2 1.49555 -0.02847 -0.08436 0.00000 -0.08434 1.41121 A3 1.64604 0.02847 0.08436 0.00000 0.08434 1.73038 A4 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A5 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A6 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A7 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A8 1.90807 0.00064 -0.00336 0.00000 -0.00428 1.90379 A9 1.64604 0.02847 0.08436 0.00000 0.08434 1.73038 A10 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A11 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A12 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A13 1.97503 -0.00676 -0.01823 0.00000 -0.01852 1.95651 A14 1.90807 0.00064 -0.00336 0.00000 -0.00428 1.90379 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.05021 -0.00512 -0.01774 0.00000 -0.01741 -2.06761 D3 2.05021 0.00512 0.01774 0.00000 0.01741 2.06761 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05021 -0.00512 -0.01774 0.00000 -0.01741 -2.06761 D6 2.05021 0.00512 0.01774 0.00000 0.01741 2.06761 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05021 0.00512 0.01774 0.00000 0.01741 2.06761 D9 -2.05021 -0.00512 -0.01774 0.00000 -0.01741 -2.06761 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.05021 0.00512 0.01774 0.00000 0.01741 2.06761 D12 -2.05021 -0.00512 -0.01774 0.00000 -0.01741 -2.06761 Item Value Threshold Converged? Maximum Force 0.472842 0.000015 NO RMS Force 0.162553 0.000010 NO Maximum Displacement 0.472231 0.000060 NO RMS Displacement 0.146976 0.000040 NO Predicted change in Energy=-3.220239D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.553257 0.000000 2 35 0 0.000000 -1.553257 0.000000 3 13 0 1.323241 0.000000 0.000000 4 13 0 -1.323241 0.000000 0.000000 5 17 0 -2.619663 0.000000 -1.820181 6 17 0 -2.619663 0.000000 1.820181 7 17 0 2.619663 0.000000 1.820181 8 17 0 2.619663 0.000000 -1.820181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.106514 0.000000 3 Al 2.040484 2.040484 0.000000 4 Al 2.040484 2.040484 2.646483 0.000000 5 Cl 3.548000 3.548000 4.342759 2.234674 0.000000 6 Cl 3.548000 3.548000 4.342759 2.234674 3.640362 7 Cl 3.548000 3.548000 2.234674 4.342759 6.379873 8 Cl 3.548000 3.548000 2.234674 4.342759 5.239326 6 7 8 6 Cl 0.000000 7 Cl 5.239326 0.000000 8 Cl 6.379873 3.640362 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.553257 2 35 0 0.000000 0.000000 -1.553257 3 13 0 1.323241 0.000000 0.000000 4 13 0 -1.323241 0.000000 0.000000 5 17 0 -2.619663 1.820181 0.000000 6 17 0 -2.619663 -1.820181 0.000000 7 17 0 2.619663 -1.820181 0.000000 8 17 0 2.619663 1.820181 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5986388 0.3521315 0.3329644 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 152.7963987611 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 8.31D-03 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B3G) (B1U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B2U) (B1G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.2006033691 A.U. after 13 cycles NFock= 13 Conv=0.50D-09 -V/T= 3.6750 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.249538729 0.000000000 2 35 0.000000000 -0.249538729 0.000000000 3 13 0.252402806 0.000000000 0.000000000 4 13 -0.252402806 0.000000000 0.000000000 5 17 0.007115253 0.000000000 0.005101310 6 17 0.007115253 0.000000000 -0.005101310 7 17 -0.007115253 0.000000000 -0.005101310 8 17 -0.007115253 0.000000000 0.005101310 ------------------------------------------------------------------- Cartesian Forces: Max 0.252402806 RMS 0.102522377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172203559 RMS 0.059460476 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.06239003 RMS(Int)= 0.10104874 Iteration 2 RMS(Cart)= 0.06303980 RMS(Int)= 0.03243448 Iteration 3 RMS(Cart)= 0.03033303 RMS(Int)= 0.00038744 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00038744 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038744 ClnCor: largest displacement from symmetrization is 7.63D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85596 0.17220 0.49670 0.00000 0.49670 4.35266 R2 3.85596 0.17220 0.49670 0.00000 0.49670 4.35266 R3 3.85596 0.17220 0.49670 0.00000 0.49670 4.35266 R4 3.85596 0.17220 0.49670 0.00000 0.49670 4.35266 R5 4.22292 -0.00828 -0.00532 0.00000 -0.00532 4.21760 R6 4.22292 -0.00828 -0.00532 0.00000 -0.00532 4.21760 R7 4.22292 -0.00828 -0.00532 0.00000 -0.00532 4.21760 R8 4.22292 -0.00828 -0.00532 0.00000 -0.00532 4.21760 A1 1.41121 0.01585 -0.08434 0.00000 -0.08429 1.32692 A2 1.41121 0.01585 -0.08434 0.00000 -0.08429 1.32692 A3 1.73038 -0.01585 0.08434 0.00000 0.08429 1.81467 A4 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A5 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A6 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A7 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A8 1.90379 0.00534 -0.00428 0.00000 -0.00542 1.89837 A9 1.73038 -0.01585 0.08434 0.00000 0.08429 1.81467 A10 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A11 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A12 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A13 1.95651 0.00226 -0.01852 0.00000 -0.01890 1.93760 A14 1.90379 0.00534 -0.00428 0.00000 -0.00542 1.89837 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.06761 0.00519 -0.01741 0.00000 -0.01700 -2.08461 D3 2.06761 -0.00519 0.01741 0.00000 0.01700 2.08461 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06761 0.00519 -0.01741 0.00000 -0.01700 -2.08461 D6 2.06761 -0.00519 0.01741 0.00000 0.01700 2.08461 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06761 -0.00519 0.01741 0.00000 0.01700 2.08461 D9 -2.06761 0.00519 -0.01741 0.00000 -0.01700 -2.08461 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.06761 -0.00519 0.01741 0.00000 0.01700 2.08461 D12 -2.06761 0.00519 -0.01741 0.00000 -0.01700 -2.08461 Item Value Threshold Converged? Maximum Force 0.172204 0.000015 NO RMS Force 0.059460 0.000010 NO Maximum Displacement 0.494082 0.000060 NO RMS Displacement 0.142689 0.000040 NO Predicted change in Energy=-2.834607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.814714 0.000000 2 35 0 0.000000 -1.814714 0.000000 3 13 0 1.418498 0.000000 0.000000 4 13 0 -1.418498 0.000000 0.000000 5 17 0 -2.718212 0.000000 -1.814371 6 17 0 -2.718212 0.000000 1.814371 7 17 0 2.718212 0.000000 1.814371 8 17 0 2.718212 0.000000 -1.814371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.629428 0.000000 3 Al 2.303329 2.303329 0.000000 4 Al 2.303329 2.303329 2.836997 0.000000 5 Cl 3.738155 3.738155 4.517113 2.231859 0.000000 6 Cl 3.738155 3.738155 4.517113 2.231859 3.628742 7 Cl 3.738155 3.738155 2.231859 4.517113 6.536243 8 Cl 3.738155 3.738155 2.231859 4.517113 5.436424 6 7 8 6 Cl 0.000000 7 Cl 5.436424 0.000000 8 Cl 6.536243 3.628742 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.814714 0.000000 2 35 0 0.000000 -1.814714 0.000000 3 13 0 1.418498 0.000000 0.000000 4 13 0 -1.418498 0.000000 0.000000 5 17 0 -2.718212 0.000000 -1.814371 6 17 0 -2.718212 0.000000 1.814371 7 17 0 2.718212 0.000000 1.814371 8 17 0 2.718212 0.000000 -1.814371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5155627 0.3153619 0.3041043 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 145.1352367385 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.35D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B2U) (B3U) (AG) (B1U) (B2G) (B3U) (AG) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.3951998231 A.U. after 13 cycles NFock= 13 Conv=0.64D-09 -V/T= 3.7275 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.061638618 0.000000000 2 35 0.000000000 -0.061638618 0.000000000 3 13 0.105321129 0.000000000 0.000000000 4 13 -0.105321129 0.000000000 0.000000000 5 17 0.009221037 0.000000000 0.003996328 6 17 0.009221037 0.000000000 -0.003996328 7 17 -0.009221037 0.000000000 -0.003996328 8 17 -0.009221037 0.000000000 0.003996328 ------------------------------------------------------------------- Cartesian Forces: Max 0.105321129 RMS 0.035465777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051033582 RMS 0.020908559 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99995. Iteration 1 RMS(Cart)= 0.06557548 RMS(Int)= 0.10108003 Iteration 2 RMS(Cart)= 0.06145176 RMS(Int)= 0.03246770 Iteration 3 RMS(Cart)= 0.02966129 RMS(Int)= 0.00038553 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00038553 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038553 ClnCor: largest displacement from symmetrization is 8.61D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35266 0.05103 0.49668 0.00000 0.49668 4.84934 R2 4.35266 0.05103 0.49668 0.00000 0.49668 4.84934 R3 4.35266 0.05103 0.49668 0.00000 0.49668 4.84934 R4 4.35266 0.05103 0.49668 0.00000 0.49668 4.84934 R5 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21228 R6 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21228 R7 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21228 R8 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21228 A1 1.32692 0.02803 -0.08428 0.00000 -0.08420 1.24272 A2 1.32692 0.02803 -0.08428 0.00000 -0.08420 1.24272 A3 1.81467 -0.02803 0.08428 0.00000 0.08420 1.89888 A4 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A5 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A6 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A7 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A8 1.89837 0.00984 -0.00542 0.00000 -0.00655 1.89182 A9 1.81467 -0.02803 0.08428 0.00000 0.08420 1.89888 A10 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A11 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A12 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A13 1.93760 0.00425 -0.01890 0.00000 -0.01930 1.91830 A14 1.89837 0.00984 -0.00542 0.00000 -0.00655 1.89182 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.08461 0.00914 -0.01700 0.00000 -0.01661 -2.10122 D3 2.08461 -0.00914 0.01700 0.00000 0.01661 2.10122 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08461 0.00914 -0.01700 0.00000 -0.01661 -2.10122 D6 2.08461 -0.00914 0.01700 0.00000 0.01661 2.10122 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08461 -0.00914 0.01700 0.00000 0.01661 2.10122 D9 -2.08461 0.00914 -0.01700 0.00000 -0.01661 -2.10122 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.08461 -0.00914 0.01700 0.00000 0.01661 2.10122 D12 -2.08461 0.00914 -0.01700 0.00000 -0.01661 -2.10122 Item Value Threshold Converged? Maximum Force 0.051034 0.000015 NO RMS Force 0.020909 0.000010 NO Maximum Displacement 0.513631 0.000060 NO RMS Displacement 0.139267 0.000040 NO Predicted change in Energy=-3.272125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 2.086516 0.000000 2 35 0 0.000000 -2.086516 0.000000 3 13 0 1.493865 0.000000 0.000000 4 13 0 -1.493865 0.000000 0.000000 5 17 0 -2.797864 0.000000 -1.807824 6 17 0 -2.797864 0.000000 1.807824 7 17 0 2.797864 0.000000 1.807824 8 17 0 2.797864 0.000000 -1.807824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.173032 0.000000 3 Al 2.566161 2.566161 0.000000 4 Al 2.566161 2.566161 2.987730 0.000000 5 Cl 3.930626 3.930626 4.656948 2.229045 0.000000 6 Cl 3.930626 3.930626 4.656948 2.229045 3.615648 7 Cl 3.930626 3.930626 2.229045 4.656948 6.662213 8 Cl 3.930626 3.930626 2.229045 4.656948 5.595728 6 7 8 6 Cl 0.000000 7 Cl 5.595728 0.000000 8 Cl 6.662213 3.615648 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 2.086516 0.000000 2 35 0 0.000000 -2.086516 0.000000 3 13 0 1.493865 0.000000 0.000000 4 13 0 -1.493865 0.000000 0.000000 5 17 0 -2.797864 0.000000 -1.807824 6 17 0 -2.797864 0.000000 1.807824 7 17 0 2.797864 0.000000 1.807824 8 17 0 2.797864 0.000000 -1.807824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4416512 0.3021660 0.2656358 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7858458780 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.88D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4290690927 A.U. after 14 cycles NFock= 14 Conv=0.85D-10 -V/T= 3.7575 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 -0.012822320 0.000000000 2 35 0.000000000 0.012822320 0.000000000 3 13 0.048200082 0.000000000 0.000000000 4 13 -0.048200082 0.000000000 0.000000000 5 17 0.010795989 0.000000000 0.003088185 6 17 0.010795989 0.000000000 -0.003088185 7 17 -0.010795989 0.000000000 -0.003088185 8 17 -0.010795989 0.000000000 0.003088185 ------------------------------------------------------------------- Cartesian Forces: Max 0.048200082 RMS 0.015110262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029787595 RMS 0.012519761 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09397 0.11575 0.14658 0.17088 0.17088 Eigenvalues --- 0.17088 0.17093 0.17912 0.19154 0.19578 Eigenvalues --- 0.21293 0.21293 0.21293 0.21293 0.25933 Eigenvalues --- 1.13066 1.28510 1.33022 RFO step: Lambda=-2.22036203D-02 EMin= 9.39690424D-02 Quartic linear search produced a step of -0.11947. Iteration 1 RMS(Cart)= 0.08032743 RMS(Int)= 0.00362861 Iteration 2 RMS(Cart)= 0.00312752 RMS(Int)= 0.00101676 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00101676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101676 ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84934 0.00253 -0.05934 0.01297 -0.04637 4.80297 R2 4.84934 0.00253 -0.05934 0.01297 -0.04637 4.80297 R3 4.84934 0.00253 -0.05934 0.01297 -0.04637 4.80297 R4 4.84934 0.00253 -0.05934 0.01297 -0.04637 4.80297 R5 4.21228 -0.00882 0.00064 -0.04552 -0.04489 4.16740 R6 4.21228 -0.00882 0.00064 -0.04552 -0.04489 4.16740 R7 4.21228 -0.00882 0.00064 -0.04552 -0.04489 4.16740 R8 4.21228 -0.00882 0.00064 -0.04552 -0.04489 4.16740 A1 1.24272 0.02979 0.01006 0.11497 0.12601 1.36872 A2 1.24272 0.02979 0.01006 0.11497 0.12601 1.36872 A3 1.89888 -0.02979 -0.01006 -0.11497 -0.12601 1.77287 A4 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A5 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A6 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A7 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A8 1.89182 0.01348 0.00078 0.06985 0.06931 1.96114 A9 1.89888 -0.02979 -0.01006 -0.11497 -0.12601 1.77287 A10 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A11 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A12 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A13 1.91830 0.00415 0.00231 0.01154 0.01203 1.93033 A14 1.89182 0.01348 0.00078 0.06985 0.06931 1.96114 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.10122 0.01085 0.00198 0.05008 0.05166 -2.04956 D3 2.10122 -0.01085 -0.00198 -0.05008 -0.05166 2.04956 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10122 0.01085 0.00198 0.05008 0.05166 -2.04956 D6 2.10122 -0.01085 -0.00198 -0.05008 -0.05166 2.04956 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10122 -0.01085 -0.00198 -0.05008 -0.05166 2.04956 D9 -2.10122 0.01085 0.00198 0.05008 0.05166 -2.04956 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10122 -0.01085 -0.00198 -0.05008 -0.05166 2.04956 D12 -2.10122 0.01085 0.00198 0.05008 0.05166 -2.04956 Item Value Threshold Converged? Maximum Force 0.029788 0.000015 NO RMS Force 0.012520 0.000010 NO Maximum Displacement 0.221494 0.000060 NO RMS Displacement 0.079778 0.000040 NO Predicted change in Energy=-1.216365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.969307 0.000000 2 35 0 0.000000 -1.969307 0.000000 3 13 0 1.606759 0.000000 0.000000 4 13 0 -1.606759 0.000000 0.000000 5 17 0 -2.834112 0.000000 -1.832188 6 17 0 -2.834112 0.000000 1.832188 7 17 0 2.834112 0.000000 1.832188 8 17 0 2.834112 0.000000 -1.832188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.938613 0.000000 3 Al 2.541622 2.541622 0.000000 4 Al 2.541622 2.541622 3.213517 0.000000 5 Cl 3.907336 3.907336 4.803982 2.205291 0.000000 6 Cl 3.907336 3.907336 4.803982 2.205291 3.664375 7 Cl 3.907336 3.907336 2.205291 4.803982 6.749549 8 Cl 3.907336 3.907336 2.205291 4.803982 5.668224 6 7 8 6 Cl 0.000000 7 Cl 5.668224 0.000000 8 Cl 6.749549 3.664375 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.969307 0.000000 2 35 0 0.000000 -1.969307 0.000000 3 13 0 1.606759 0.000000 0.000000 4 13 0 -1.606759 0.000000 0.000000 5 17 0 -2.834112 0.000000 -1.832188 6 17 0 -2.834112 0.000000 1.832188 7 17 0 2.834112 0.000000 1.832188 8 17 0 2.834112 0.000000 -1.832188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672225 0.2917269 0.2695443 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0381494938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.04D-02 NBF= 14 6 8 4 2 10 8 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 6 8 4 2 10 8 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B3G) (B1U) (B2U) (B3U) (AG) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4476667131 A.U. after 13 cycles NFock= 13 Conv=0.92D-10 -V/T= 3.7534 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 -0.005506881 0.000000000 2 35 0.000000000 0.005506881 0.000000000 3 13 0.032637286 0.000000000 0.000000000 4 13 -0.032637286 0.000000000 0.000000000 5 17 0.006343303 0.000000000 0.000703116 6 17 0.006343303 0.000000000 -0.000703116 7 17 -0.006343303 0.000000000 -0.000703116 8 17 -0.006343303 0.000000000 0.000703116 ------------------------------------------------------------------- Cartesian Forces: Max 0.032637286 RMS 0.009903627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019427957 RMS 0.008198265 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.86D-02 DEPred=-1.22D-02 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 8.4853D-01 1.0053D+00 Trust test= 1.53D+00 RLast= 3.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07207 0.11020 0.11575 0.15428 0.17088 Eigenvalues --- 0.17088 0.17088 0.17550 0.18919 0.19985 Eigenvalues --- 0.20382 0.20382 0.20382 0.20382 0.23268 Eigenvalues --- 1.17003 1.27128 1.33022 RFO step: Lambda=-2.44093480D-03 EMin= 7.20673396D-02 Quartic linear search produced a step of 1.61196. Iteration 1 RMS(Cart)= 0.12944524 RMS(Int)= 0.01151205 Iteration 2 RMS(Cart)= 0.01101614 RMS(Int)= 0.00507101 Iteration 3 RMS(Cart)= 0.00005517 RMS(Int)= 0.00507085 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00507085 ClnCor: largest displacement from symmetrization is 7.11D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80297 0.00417 -0.07475 0.06345 -0.01130 4.79167 R2 4.80297 0.00417 -0.07475 0.06345 -0.01130 4.79167 R3 4.80297 0.00417 -0.07475 0.06345 -0.01130 4.79167 R4 4.80297 0.00417 -0.07475 0.06345 -0.01130 4.79167 R5 4.16740 -0.00411 -0.07236 0.01666 -0.05570 4.11170 R6 4.16740 -0.00411 -0.07236 0.01666 -0.05570 4.11170 R7 4.16740 -0.00411 -0.07236 0.01666 -0.05570 4.11170 R8 4.16740 -0.00411 -0.07236 0.01666 -0.05570 4.11170 A1 1.36872 0.01943 0.20312 0.00748 0.21509 1.58381 A2 1.36872 0.01943 0.20312 0.00748 0.21509 1.58381 A3 1.77287 -0.01943 -0.20312 -0.00748 -0.21509 1.55778 A4 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A5 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A6 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A7 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A8 1.96114 0.00936 0.11173 0.02480 0.13015 2.09129 A9 1.77287 -0.01943 -0.20312 -0.00748 -0.21509 1.55778 A10 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A11 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A12 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A13 1.93033 0.00185 0.01939 -0.00524 0.00531 1.93564 A14 1.96114 0.00936 0.11173 0.02480 0.13015 2.09129 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04956 0.00738 0.08327 0.01221 0.09221 -1.95736 D3 2.04956 -0.00738 -0.08327 -0.01221 -0.09221 1.95736 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04956 0.00738 0.08327 0.01221 0.09221 -1.95736 D6 2.04956 -0.00738 -0.08327 -0.01221 -0.09221 1.95736 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04956 -0.00738 -0.08327 -0.01221 -0.09221 1.95736 D9 -2.04956 0.00738 0.08327 0.01221 0.09221 -1.95736 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04956 -0.00738 -0.08327 -0.01221 -0.09221 1.95736 D12 -2.04956 0.00738 0.08327 0.01221 0.09221 -1.95736 Item Value Threshold Converged? Maximum Force 0.019428 0.000015 NO RMS Force 0.008198 0.000010 NO Maximum Displacement 0.373868 0.000060 NO RMS Displacement 0.135272 0.000040 NO Predicted change in Energy=-1.306419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.781262 0.000000 2 35 0 0.000000 -1.781262 0.000000 3 13 0 1.804601 0.000000 0.000000 4 13 0 -1.804601 0.000000 0.000000 5 17 0 -2.895433 0.000000 -1.882622 6 17 0 -2.895433 0.000000 1.882622 7 17 0 2.895433 0.000000 1.882622 8 17 0 2.895433 0.000000 -1.882622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.562524 0.000000 3 Al 2.535642 2.535642 0.000000 4 Al 2.535642 2.535642 3.609202 0.000000 5 Cl 3.885961 3.885961 5.063061 2.175817 0.000000 6 Cl 3.885961 3.885961 5.063061 2.175817 3.765244 7 Cl 3.885961 3.885961 2.175817 5.063061 6.907329 8 Cl 3.885961 3.885961 2.175817 5.063061 5.790866 6 7 8 6 Cl 0.000000 7 Cl 5.790866 0.000000 8 Cl 6.907329 3.765244 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.781262 2 35 0 0.000000 0.000000 -1.781262 3 13 0 1.804601 0.000000 0.000000 4 13 0 -1.804601 0.000000 0.000000 5 17 0 -2.895433 1.882622 0.000000 6 17 0 -2.895433 -1.882622 0.000000 7 17 0 2.895433 -1.882622 0.000000 8 17 0 2.895433 1.882622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5071262 0.2740458 0.2732983 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9550980087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.24D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (AG) (B2U) (B1U) (B3U) (B1G) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4609146262 A.U. after 13 cycles NFock= 13 Conv=0.45D-10 -V/T= 3.7486 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.008882051 0.000000000 2 35 0.000000000 -0.008882051 0.000000000 3 13 0.008489147 0.000000000 0.000000000 4 13 -0.008489147 0.000000000 0.000000000 5 17 0.000062733 0.000000000 -0.002205275 6 17 0.000062733 0.000000000 0.002205275 7 17 -0.000062733 0.000000000 0.002205275 8 17 -0.000062733 0.000000000 -0.002205275 ------------------------------------------------------------------- Cartesian Forces: Max 0.008882051 RMS 0.003659358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006095965 RMS 0.002337315 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.32D-02 DEPred=-1.31D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6434D+00 Trust test= 1.01D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08081 0.10045 0.11575 0.16964 0.17088 Eigenvalues --- 0.17088 0.17088 0.17657 0.18714 0.18714 Eigenvalues --- 0.18714 0.18714 0.20542 0.20818 0.23891 Eigenvalues --- 1.22423 1.24157 1.33022 RFO step: Lambda=-1.69508131D-03 EMin= 8.08099201D-02 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.01762551 RMS(Int)= 0.00006508 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00001580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 ClnCor: largest displacement from symmetrization is 2.60D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79167 0.00610 -0.00002 0.06045 0.06043 4.85210 R2 4.79167 0.00610 -0.00002 0.06045 0.06043 4.85210 R3 4.79167 0.00610 -0.00002 0.06045 0.06043 4.85210 R4 4.79167 0.00610 -0.00002 0.06045 0.06043 4.85210 R5 4.11170 0.00188 -0.00009 0.00618 0.00609 4.11779 R6 4.11170 0.00188 -0.00009 0.00618 0.00609 4.11779 R7 4.11170 0.00188 -0.00009 0.00618 0.00609 4.11779 R8 4.11170 0.00188 -0.00009 0.00618 0.00609 4.11779 A1 1.58381 -0.00051 0.00036 0.00064 0.00102 1.58483 A2 1.58381 -0.00051 0.00036 0.00064 0.00102 1.58483 A3 1.55778 0.00051 -0.00036 -0.00064 -0.00102 1.55676 A4 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A5 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A6 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A7 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A8 2.09129 0.00230 0.00022 0.01846 0.01868 2.10997 A9 1.55778 0.00051 -0.00036 -0.00064 -0.00102 1.55676 A10 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A11 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A12 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A13 1.93564 -0.00085 0.00001 -0.00596 -0.00598 1.92966 A14 2.09129 0.00230 0.00022 0.01846 0.01868 2.10997 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95736 0.00084 0.00015 0.00754 0.00768 -1.94968 D3 1.95736 -0.00084 -0.00015 -0.00754 -0.00768 1.94968 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95736 0.00084 0.00015 0.00754 0.00768 -1.94968 D6 1.95736 -0.00084 -0.00015 -0.00754 -0.00768 1.94968 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95736 -0.00084 -0.00015 -0.00754 -0.00768 1.94968 D9 -1.95736 0.00084 0.00015 0.00754 0.00768 -1.94968 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95736 -0.00084 -0.00015 -0.00754 -0.00768 1.94968 D12 -1.95736 0.00084 0.00015 0.00754 0.00768 -1.94968 Item Value Threshold Converged? Maximum Force 0.006096 0.000015 NO RMS Force 0.002337 0.000010 NO Maximum Displacement 0.044742 0.000060 NO RMS Displacement 0.017597 0.000040 NO Predicted change in Energy=-8.612513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.802798 0.000000 2 35 0 0.000000 -1.802798 0.000000 3 13 0 1.828277 0.000000 0.000000 4 13 0 -1.828277 0.000000 0.000000 5 17 0 -2.903066 0.000000 -1.895530 6 17 0 -2.903066 0.000000 1.895530 7 17 0 2.903066 0.000000 1.895530 8 17 0 2.903066 0.000000 -1.895530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.605595 0.000000 3 Al 2.567621 2.567621 0.000000 4 Al 2.567621 2.567621 3.656554 0.000000 5 Cl 3.907801 3.907801 5.096925 2.179038 0.000000 6 Cl 3.907801 3.907801 5.096925 2.179038 3.791061 7 Cl 3.907801 3.907801 2.179038 5.096925 6.934214 8 Cl 3.907801 3.907801 2.179038 5.096925 5.806133 6 7 8 6 Cl 0.000000 7 Cl 5.806133 0.000000 8 Cl 6.934214 3.791061 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.802798 2 35 0 0.000000 0.000000 -1.802798 3 13 0 1.828277 0.000000 0.000000 4 13 0 -1.828277 0.000000 0.000000 5 17 0 -2.903066 1.895530 0.000000 6 17 0 -2.903066 -1.895530 0.000000 7 17 0 2.903066 -1.895530 0.000000 8 17 0 2.903066 1.895530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4976362 0.2714471 0.2699386 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.0994013518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.33D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4620810226 A.U. after 11 cycles NFock= 11 Conv=0.75D-10 -V/T= 3.7521 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.003052425 0.000000000 2 35 0.000000000 -0.003052425 0.000000000 3 13 0.003697237 0.000000000 0.000000000 4 13 -0.003697237 0.000000000 0.000000000 5 17 0.000370778 0.000000000 -0.001010518 6 17 0.000370778 0.000000000 0.001010518 7 17 -0.000370778 0.000000000 0.001010518 8 17 -0.000370778 0.000000000 -0.001010518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697237 RMS 0.001452128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123893 RMS 0.000955668 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.17D-03 DEPred=-8.61D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8202D-01 Trust test= 1.35D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05731 0.09074 0.11575 0.17020 0.17088 Eigenvalues --- 0.17088 0.17088 0.17103 0.18686 0.18686 Eigenvalues --- 0.18686 0.18686 0.20594 0.20853 0.23894 Eigenvalues --- 1.22748 1.24343 1.33022 RFO step: Lambda=-5.54237446D-05 EMin= 5.73066636D-02 Quartic linear search produced a step of 0.69340. Iteration 1 RMS(Cart)= 0.01388214 RMS(Int)= 0.00010235 Iteration 2 RMS(Cart)= 0.00008631 RMS(Int)= 0.00003584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003584 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85210 0.00212 0.04190 -0.00073 0.04117 4.89327 R2 4.85210 0.00212 0.04190 -0.00073 0.04117 4.89327 R3 4.85210 0.00212 0.04190 -0.00073 0.04117 4.89327 R4 4.85210 0.00212 0.04190 -0.00073 0.04117 4.89327 R5 4.11779 0.00070 0.00422 -0.00114 0.00308 4.12087 R6 4.11779 0.00070 0.00422 -0.00114 0.00308 4.12087 R7 4.11779 0.00070 0.00422 -0.00114 0.00308 4.12087 R8 4.11779 0.00070 0.00422 -0.00114 0.00308 4.12087 A1 1.58483 -0.00013 0.00071 0.00595 0.00669 1.59152 A2 1.58483 -0.00013 0.00071 0.00595 0.00669 1.59152 A3 1.55676 0.00013 -0.00071 -0.00595 -0.00669 1.55007 A4 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A5 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A6 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A7 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A8 2.10997 0.00163 0.01295 0.00966 0.02262 2.13259 A9 1.55676 0.00013 -0.00071 -0.00595 -0.00669 1.55007 A10 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A11 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A12 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A13 1.92966 -0.00056 -0.00415 -0.00209 -0.00629 1.92337 A14 2.10997 0.00163 0.01295 0.00966 0.02262 2.13259 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94968 0.00063 0.00532 0.00490 0.01018 -1.93950 D3 1.94968 -0.00063 -0.00532 -0.00490 -0.01018 1.93950 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94968 0.00063 0.00532 0.00490 0.01018 -1.93950 D6 1.94968 -0.00063 -0.00532 -0.00490 -0.01018 1.93950 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94968 -0.00063 -0.00532 -0.00490 -0.01018 1.93950 D9 -1.94968 0.00063 0.00532 0.00490 0.01018 -1.93950 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94968 -0.00063 -0.00532 -0.00490 -0.01018 1.93950 D12 -1.94968 0.00063 0.00532 0.00490 0.01018 -1.93950 Item Value Threshold Converged? Maximum Force 0.002124 0.000015 NO RMS Force 0.000956 0.000010 NO Maximum Displacement 0.040797 0.000060 NO RMS Displacement 0.013851 0.000040 NO Predicted change in Energy=-2.305760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.811914 0.000000 2 35 0 0.000000 -1.811914 0.000000 3 13 0 1.849866 0.000000 0.000000 4 13 0 -1.849866 0.000000 0.000000 5 17 0 -2.903937 0.000000 -1.908994 6 17 0 -2.903937 0.000000 1.908994 7 17 0 2.903937 0.000000 1.908994 8 17 0 2.903937 0.000000 -1.908994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.623828 0.000000 3 Al 2.589409 2.589409 0.000000 4 Al 2.589409 2.589409 3.699732 0.000000 5 Cl 3.919201 3.919201 5.122782 2.180670 0.000000 6 Cl 3.919201 3.919201 5.122782 2.180670 3.817988 7 Cl 3.919201 3.919201 2.180670 5.122782 6.950426 8 Cl 3.919201 3.919201 2.180670 5.122782 5.807873 6 7 8 6 Cl 0.000000 7 Cl 5.807873 0.000000 8 Cl 6.950426 3.817988 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.811914 2 35 0 0.000000 0.000000 -1.811914 3 13 0 1.849866 0.000000 0.000000 4 13 0 -1.849866 0.000000 0.000000 5 17 0 -2.903937 1.908994 0.000000 6 17 0 -2.903937 -1.908994 0.000000 7 17 0 2.903937 -1.908994 0.000000 8 17 0 2.903937 1.908994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4916497 0.2696862 0.2684769 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.5720576086 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.39D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4623375253 A.U. after 11 cycles NFock= 11 Conv=0.71D-10 -V/T= 3.7542 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 0.000051085 0.000000000 2 35 0.000000000 -0.000051085 0.000000000 3 13 -0.000049173 0.000000000 0.000000000 4 13 0.000049173 0.000000000 0.000000000 5 17 0.000301166 0.000000000 -0.000144434 6 17 0.000301166 0.000000000 0.000144434 7 17 -0.000301166 0.000000000 0.000144434 8 17 -0.000301166 0.000000000 -0.000144434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301166 RMS 0.000137886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670705 RMS 0.000313616 Search for a local minimum. Step number 10 out of a maximum of 44 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 8 9 10 DE= -2.57D-04 DEPred=-2.31D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.4000D+00 2.8723D-01 Trust test= 1.11D+00 RLast= 9.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05272 0.08941 0.11575 0.17033 0.17088 Eigenvalues --- 0.17088 0.17088 0.17119 0.18615 0.18615 Eigenvalues --- 0.18615 0.18615 0.20684 0.20912 0.24027 Eigenvalues --- 1.23104 1.24371 1.33022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.92389157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02076 -0.02076 Iteration 1 RMS(Cart)= 0.00382285 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.07D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89327 -0.00021 0.00085 -0.00063 0.00022 4.89349 R2 4.89327 -0.00021 0.00085 -0.00063 0.00022 4.89349 R3 4.89327 -0.00021 0.00085 -0.00063 0.00022 4.89349 R4 4.89327 -0.00021 0.00085 -0.00063 0.00022 4.89349 R5 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 R6 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 R7 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 R8 4.12087 -0.00002 0.00006 0.00007 0.00014 4.12101 A1 1.59152 -0.00055 0.00014 -0.00262 -0.00248 1.58904 A2 1.59152 -0.00055 0.00014 -0.00262 -0.00248 1.58904 A3 1.55007 0.00055 -0.00014 0.00262 0.00248 1.55255 A4 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A5 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A6 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A7 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A8 2.13259 0.00067 0.00047 0.00270 0.00317 2.13576 A9 1.55007 0.00055 -0.00014 0.00262 0.00248 1.55255 A10 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A11 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A12 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A13 1.92337 -0.00032 -0.00013 -0.00137 -0.00150 1.92187 A14 2.13259 0.00067 0.00047 0.00270 0.00317 2.13576 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93950 0.00017 0.00021 0.00062 0.00083 -1.93866 D3 1.93950 -0.00017 -0.00021 -0.00062 -0.00083 1.93866 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93950 0.00017 0.00021 0.00062 0.00083 -1.93866 D6 1.93950 -0.00017 -0.00021 -0.00062 -0.00083 1.93866 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93950 -0.00017 -0.00021 -0.00062 -0.00083 1.93866 D9 -1.93950 0.00017 0.00021 0.00062 0.00083 -1.93866 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93950 -0.00017 -0.00021 -0.00062 -0.00083 1.93866 D12 -1.93950 0.00017 0.00021 0.00062 0.00083 -1.93866 Item Value Threshold Converged? Maximum Force 0.000671 0.000015 NO RMS Force 0.000314 0.000010 NO Maximum Displacement 0.009753 0.000060 NO RMS Displacement 0.003824 0.000040 NO Predicted change in Energy=-7.248567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.814293 0.000000 2 35 0 0.000000 -1.814293 0.000000 3 13 0 1.847697 0.000000 0.000000 4 13 0 -1.847697 0.000000 0.000000 5 17 0 -2.898776 0.000000 -1.910725 6 17 0 -2.898776 0.000000 1.910725 7 17 0 2.898776 0.000000 1.910725 8 17 0 2.898776 0.000000 -1.910725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.628585 0.000000 3 Al 2.589525 2.589525 0.000000 4 Al 2.589525 2.589525 3.695393 0.000000 5 Cl 3.917324 3.917324 5.116627 2.180742 0.000000 6 Cl 3.917324 3.917324 5.116627 2.180742 3.821450 7 Cl 3.917324 3.917324 2.180742 5.116627 6.943708 8 Cl 3.917324 3.917324 2.180742 5.116627 5.797551 6 7 8 6 Cl 0.000000 7 Cl 5.797551 0.000000 8 Cl 6.943708 3.821450 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.814293 2 35 0 0.000000 0.000000 -1.814293 3 13 0 1.847697 0.000000 0.000000 4 13 0 -1.847697 0.000000 0.000000 5 17 0 -2.898776 1.910725 0.000000 6 17 0 -2.898776 -1.910725 0.000000 7 17 0 2.898776 -1.910725 0.000000 8 17 0 2.898776 1.910725 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4905586 0.2702193 0.2689427 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6093530773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.38D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623495320 A.U. after 8 cycles NFock= 8 Conv=0.15D-09 -V/T= 3.7543 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 -0.000140001 0.000000000 2 35 0.000000000 0.000140001 0.000000000 3 13 -0.000020566 0.000000000 0.000000000 4 13 0.000020566 0.000000000 0.000000000 5 17 0.000244175 0.000000000 -0.000082613 6 17 0.000244175 0.000000000 0.000082613 7 17 -0.000244175 0.000000000 0.000082613 8 17 -0.000244175 0.000000000 -0.000082613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244175 RMS 0.000112885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508493 RMS 0.000219942 Search for a local minimum. Step number 11 out of a maximum of 44 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 8 9 10 11 DE= -1.20D-05 DEPred=-7.25D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 2.4000D+00 2.4862D-02 Trust test= 1.66D+00 RLast= 8.29D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04737 0.07360 0.11434 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17112 0.17222 0.18629 Eigenvalues --- 0.18629 0.18629 0.18629 0.20678 0.20910 Eigenvalues --- 1.23072 1.24411 1.33022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.39611897D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.96566 -1.99040 0.02474 Iteration 1 RMS(Cart)= 0.00894879 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 ClnCor: largest displacement from symmetrization is 6.31D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89349 -0.00023 -0.00059 -0.00170 -0.00228 4.89121 R2 4.89349 -0.00023 -0.00059 -0.00170 -0.00228 4.89121 R3 4.89349 -0.00023 -0.00059 -0.00170 -0.00228 4.89121 R4 4.89349 -0.00023 -0.00059 -0.00170 -0.00228 4.89121 R5 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 R6 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 R7 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 R8 4.12101 -0.00005 0.00019 -0.00061 -0.00042 4.12059 A1 1.58904 -0.00029 -0.00505 0.00185 -0.00321 1.58583 A2 1.58904 -0.00029 -0.00505 0.00185 -0.00321 1.58583 A3 1.55255 0.00029 0.00505 -0.00185 0.00321 1.55576 A4 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A5 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A6 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A7 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A8 2.13576 0.00051 0.00567 0.00351 0.00918 2.14494 A9 1.55255 0.00029 0.00505 -0.00185 0.00321 1.55576 A10 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A11 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A12 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A13 1.92187 -0.00022 -0.00280 -0.00084 -0.00363 1.91824 A14 2.13576 0.00051 0.00567 0.00351 0.00918 2.14494 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93866 0.00015 0.00139 0.00171 0.00310 -1.93556 D3 1.93866 -0.00015 -0.00139 -0.00171 -0.00310 1.93556 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93866 0.00015 0.00139 0.00171 0.00310 -1.93556 D6 1.93866 -0.00015 -0.00139 -0.00171 -0.00310 1.93556 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93866 -0.00015 -0.00139 -0.00171 -0.00310 1.93556 D9 -1.93866 0.00015 0.00139 0.00171 0.00310 -1.93556 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93866 -0.00015 -0.00139 -0.00171 -0.00310 1.93556 D12 -1.93866 0.00015 0.00139 0.00171 0.00310 -1.93556 Item Value Threshold Converged? Maximum Force 0.000508 0.000015 NO RMS Force 0.000220 0.000010 NO Maximum Displacement 0.023917 0.000060 NO RMS Displacement 0.008952 0.000040 NO Predicted change in Energy=-1.259773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.816405 0.000000 2 35 0 0.000000 -1.816405 0.000000 3 13 0 1.843925 0.000000 0.000000 4 13 0 -1.843925 0.000000 0.000000 5 17 0 -2.886119 0.000000 -1.915333 6 17 0 -2.886119 0.000000 1.915333 7 17 0 2.886119 0.000000 1.915333 8 17 0 2.886119 0.000000 -1.915333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.632809 0.000000 3 Al 2.588317 2.588317 0.000000 4 Al 2.588317 2.588317 3.687849 0.000000 5 Cl 3.911203 3.911203 5.103118 2.180521 0.000000 6 Cl 3.911203 3.911203 5.103118 2.180521 3.830667 7 Cl 3.911203 3.911203 2.180521 5.103118 6.927680 8 Cl 3.911203 3.911203 2.180521 5.103118 5.772238 6 7 8 6 Cl 0.000000 7 Cl 5.772238 0.000000 8 Cl 6.927680 3.830667 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.816405 2 35 0 0.000000 0.000000 -1.816405 3 13 0 1.843925 0.000000 0.000000 4 13 0 -1.843925 0.000000 0.000000 5 17 0 -2.886119 1.915333 0.000000 6 17 0 -2.886119 -1.915333 0.000000 7 17 0 2.886119 -1.915333 0.000000 8 17 0 2.886119 1.915333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4888142 0.2714568 0.2703501 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7434893811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4623628643 A.U. after 9 cycles NFock= 9 Conv=0.89D-09 -V/T= 3.7541 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 -0.000103922 0.000000000 2 35 0.000000000 0.000103922 0.000000000 3 13 -0.000043858 0.000000000 0.000000000 4 13 0.000043858 0.000000000 0.000000000 5 17 0.000016470 0.000000000 0.000002760 6 17 0.000016470 0.000000000 -0.000002760 7 17 -0.000016470 0.000000000 -0.000002760 8 17 -0.000016470 0.000000000 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103922 RMS 0.000033268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063820 RMS 0.000025229 Search for a local minimum. Step number 12 out of a maximum of 44 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 8 9 10 11 12 DE= -1.33D-05 DEPred=-1.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.4000D+00 6.0990D-02 Trust test= 1.06D+00 RLast= 2.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04848 0.06377 0.11447 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17116 0.17152 0.18643 Eigenvalues --- 0.18643 0.18643 0.18643 0.20682 0.20915 Eigenvalues --- 1.23039 1.24454 1.33022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.89206158D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17950 -0.48986 0.29866 0.01170 Iteration 1 RMS(Cart)= 0.00050887 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.19D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R2 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R3 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R4 4.89121 -0.00006 -0.00096 -0.00002 -0.00098 4.89023 R5 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 R6 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 R7 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 R8 4.12059 -0.00001 -0.00015 0.00007 -0.00008 4.12051 A1 1.58583 0.00002 0.00012 0.00001 0.00012 1.58596 A2 1.58583 0.00002 0.00012 0.00001 0.00012 1.58596 A3 1.55576 -0.00002 -0.00012 -0.00001 -0.00012 1.55564 A4 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A5 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A6 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A7 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A8 2.14494 0.00003 0.00040 0.00000 0.00040 2.14534 A9 1.55576 -0.00002 -0.00012 -0.00001 -0.00012 1.55564 A10 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A11 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A12 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A13 1.91824 0.00000 -0.00011 0.00000 -0.00011 1.91813 A14 2.14494 0.00003 0.00040 0.00000 0.00040 2.14534 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93556 0.00001 0.00018 0.00000 0.00018 -1.93538 D3 1.93556 -0.00001 -0.00018 0.00000 -0.00018 1.93538 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93556 0.00001 0.00018 0.00000 0.00018 -1.93538 D6 1.93556 -0.00001 -0.00018 0.00000 -0.00018 1.93538 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93556 -0.00001 -0.00018 0.00000 -0.00018 1.93538 D9 -1.93556 0.00001 0.00018 0.00000 0.00018 -1.93538 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93556 -0.00001 -0.00018 0.00000 -0.00018 1.93538 D12 -1.93556 0.00001 0.00018 0.00000 0.00018 -1.93538 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.001252 0.000060 NO RMS Displacement 0.000509 0.000040 NO Predicted change in Energy=-1.455249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.815925 0.000000 2 35 0 0.000000 -1.815925 0.000000 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 0.000000 -1.915505 6 17 0 -2.885457 0.000000 1.915505 7 17 0 2.885457 0.000000 1.915505 8 17 0 2.885457 0.000000 -1.915505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.631851 0.000000 3 Al 2.587796 2.587796 0.000000 4 Al 2.587796 2.587796 3.687332 0.000000 5 Cl 3.910576 3.910576 5.102329 2.180478 0.000000 6 Cl 3.910576 3.910576 5.102329 2.180478 3.831009 7 Cl 3.910576 3.910576 2.180478 5.102329 6.926765 8 Cl 3.910576 3.910576 2.180478 5.102329 5.770913 6 7 8 6 Cl 0.000000 7 Cl 5.770913 0.000000 8 Cl 6.926765 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.815925 2 35 0 0.000000 0.000000 -1.815925 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 1.915505 0.000000 6 17 0 -2.885457 -1.915505 0.000000 7 17 0 2.885457 -1.915505 0.000000 8 17 0 2.885457 1.915505 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889007 0.2715290 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611087804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer1_opt.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 (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=3091756. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4623630220 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 3.7540 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 35 0.000000000 -0.000002837 0.000000000 2 35 0.000000000 0.000002837 0.000000000 3 13 -0.000003311 0.000000000 0.000000000 4 13 0.000003311 0.000000000 0.000000000 5 17 -0.000000977 0.000000000 -0.000001420 6 17 -0.000000977 0.000000000 0.000001420 7 17 0.000000977 0.000000000 0.000001420 8 17 0.000000977 0.000000000 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001714 RMS 0.000000894 Search for a local minimum. Step number 13 out of a maximum of 44 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 8 9 10 11 12 13 DE= -1.58D-07 DEPred=-1.46D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.15D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04864 0.06195 0.11008 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17118 0.17215 0.18642 Eigenvalues --- 0.18642 0.18642 0.18642 0.20683 0.20916 Eigenvalues --- 1.23039 1.24449 1.33022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21208 -0.24805 0.09433 -0.05630 -0.00206 Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.77D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R2 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R3 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R4 4.89023 0.00000 -0.00003 0.00000 -0.00003 4.89020 R5 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 R6 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 R7 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 R8 4.12051 0.00000 0.00001 0.00000 0.00001 4.12052 A1 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 A2 1.58596 0.00000 0.00001 0.00000 0.00001 1.58597 A3 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A4 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A5 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A6 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A7 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A8 2.14534 0.00000 -0.00001 0.00000 -0.00001 2.14533 A9 1.55564 0.00000 -0.00001 0.00000 -0.00001 1.55563 A10 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A11 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A12 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A13 1.91813 0.00000 0.00001 0.00000 0.00001 1.91814 A14 2.14534 0.00000 -0.00001 0.00000 -0.00001 2.14533 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D3 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D6 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D9 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D12 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-1.349849D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5878 -DE/DX = 0.0 ! ! R3 R(2,3) 2.5878 -DE/DX = 0.0 ! ! R4 R(2,4) 2.5878 -DE/DX = 0.0 ! ! R5 R(3,7) 2.1805 -DE/DX = 0.0 ! ! R6 R(3,8) 2.1805 -DE/DX = 0.0 ! ! R7 R(4,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(4,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.8686 -DE/DX = 0.0 ! ! A2 A(3,2,4) 90.8686 -DE/DX = 0.0 ! ! A3 A(1,3,2) 89.1314 -DE/DX = 0.0 ! ! A4 A(1,3,7) 109.9008 -DE/DX = 0.0 ! ! A5 A(1,3,8) 109.9008 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.9008 -DE/DX = 0.0 ! ! A7 A(2,3,8) 109.9008 -DE/DX = 0.0 ! ! A8 A(7,3,8) 122.9189 -DE/DX = 0.0 ! ! A9 A(1,4,2) 89.1314 -DE/DX = 0.0 ! ! A10 A(1,4,5) 109.9008 -DE/DX = 0.0 ! ! A11 A(1,4,6) 109.9008 -DE/DX = 0.0 ! ! A12 A(2,4,5) 109.9008 -DE/DX = 0.0 ! ! A13 A(2,4,6) 109.9008 -DE/DX = 0.0 ! ! A14 A(5,4,6) 122.9189 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,7) -110.8894 -DE/DX = 0.0 ! ! D3 D(4,1,3,8) 110.8894 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -110.8894 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 110.8894 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,3,7) 110.8894 -DE/DX = 0.0 ! ! D9 D(4,2,3,8) -110.8894 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 110.8894 -DE/DX = 0.0 ! ! D12 D(3,2,4,6) -110.8894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.815925 0.000000 2 35 0 0.000000 -1.815925 0.000000 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 0.000000 -1.915505 6 17 0 -2.885457 0.000000 1.915505 7 17 0 2.885457 0.000000 1.915505 8 17 0 2.885457 0.000000 -1.915505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.631851 0.000000 3 Al 2.587796 2.587796 0.000000 4 Al 2.587796 2.587796 3.687332 0.000000 5 Cl 3.910576 3.910576 5.102329 2.180478 0.000000 6 Cl 3.910576 3.910576 5.102329 2.180478 3.831009 7 Cl 3.910576 3.910576 2.180478 5.102329 6.926765 8 Cl 3.910576 3.910576 2.180478 5.102329 5.770913 6 7 8 6 Cl 0.000000 7 Cl 5.770913 0.000000 8 Cl 6.926765 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.815925 2 35 0 0.000000 0.000000 -1.815925 3 13 0 1.843666 0.000000 0.000000 4 13 0 -1.843666 0.000000 0.000000 5 17 0 -2.885457 1.915505 0.000000 6 17 0 -2.885457 -1.915505 0.000000 7 17 0 2.885457 -1.915505 0.000000 8 17 0 2.885457 1.915505 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889007 0.2715290 0.2704747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37579 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01973 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43034 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69357 Alpha virt. eigenvalues -- 0.70615 0.71525 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13355 7.15977 Alpha virt. eigenvalues -- 7.25702 8.00274 9.00187 18.16770 19.44348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 7.070389 -0.051248 0.146058 0.146058 -0.015794 -0.015794 2 Br -0.051248 7.070389 0.146058 0.146058 -0.015794 -0.015794 3 Al 0.146058 0.146058 1.305456 -0.077366 -0.002782 -0.002782 4 Al 0.146058 0.146058 -0.077366 1.305456 0.308277 0.308277 5 Cl -0.015794 -0.015794 -0.002782 0.308277 7.048343 -0.011892 6 Cl -0.015794 -0.015794 -0.002782 0.308277 -0.011892 7.048343 7 Cl -0.015794 -0.015794 0.308277 -0.002782 0.000000 0.000003 8 Cl -0.015794 -0.015794 0.308277 -0.002782 0.000003 0.000000 7 8 1 Br -0.015794 -0.015794 2 Br -0.015794 -0.015794 3 Al 0.308277 0.308277 4 Al -0.002782 -0.002782 5 Cl 0.000000 0.000003 6 Cl 0.000003 0.000000 7 Cl 7.048343 -0.011892 8 Cl -0.011892 7.048343 Mulliken charges: 1 1 Br -0.248080 2 Br -0.248080 3 Al 0.868804 4 Al 0.868804 5 Cl -0.310362 6 Cl -0.310362 7 Cl -0.310362 8 Cl -0.310362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.248080 2 Br -0.248080 3 Al 0.868804 4 Al 0.868804 5 Cl -0.310362 6 Cl -0.310362 7 Cl -0.310362 8 Cl -0.310362 Electronic spatial extent (au): = 1689.4524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8466 YY= -118.6071 ZZ= -103.0057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6935 YY= -5.4539 ZZ= 10.1475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3240.7287 YYYY= -1259.6924 ZZZZ= -765.1277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.6466 XXZZ= -604.7237 YYZZ= -332.7602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611087804D+02 E-N=-4.542916712030D+02 KE= 3.284717248001D+01 Symmetry AG KE= 5.912206826802D+00 Symmetry B1G KE= 4.481744983042D+00 Symmetry B2G KE= 2.836308261309D+00 Symmetry B3G KE= 3.081362237628D+00 Symmetry AU KE= 1.744436824246D+00 Symmetry B1U KE= 3.922326596531D+00 Symmetry B2U KE= 5.730164512694D+00 Symmetry B3U KE= 5.138622237755D+00 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|CKL211|03 -Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Al2Cl4Br2 Isomer 1 optimisation||0,1|Br,0.,1.815925283, 0.|Br,0.,-1.815925283,0.|Al,1.8436659937,0.,0.|Al,-1.8436659937,0.,0.| Cl,-2.8854567294,0.,-1.9155045737|Cl,-2.8854567294,0.,1.9155045737|Cl, 2.8854567294,0.,1.9155045737|Cl,2.8854567294,0.,-1.9155045737||Version =EM64W-G09RevD.01|State=1-AG|HF=-90.462363|RMSD=4.854e-010|RMSF=1.442e -006|Dipole=0.,0.,0.|Quadrupole=-3.4895075,7.5443828,-4.0548753,0.,0., 0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 13:34:12 2014.