Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Al2Cl4Br2_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.13574 0.54369 0.30954 Al -0.59256 2.08688 0.30954 Cl -2.13579 2.08687 0.30927 Cl -0.5925 0.54369 0.30954 Cl -2.76376 -0.08476 1.56741 Cl 0.03556 2.71556 1.56724 Br -3.1111 -0.43193 -1.64211 Br 0.38264 3.0617 -1.64259 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(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.54 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.0826 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.0856 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0724 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.093 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0706 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5243 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -116.5628 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.547 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 116.5601 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.5508 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5393 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.5456 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 13 0 -2.135744 0.543687 0.309539 2 13 0 -0.592558 2.086877 0.309539 3 17 0 -2.135787 2.086874 0.309269 4 17 0 -0.592497 0.543687 0.309539 5 17 0 -2.763765 -0.084756 1.567414 6 17 0 0.035564 2.715560 1.567244 7 35 0 -3.111104 -0.431930 -1.642112 8 35 0 0.382640 3.061705 -1.642588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 1.543247 1.543190 2.182469 0.000000 5 Cl 1.540000 3.318490 2.587134 2.586812 0.000000 6 Cl 3.318649 1.540000 2.586988 2.587144 3.959546 7 Br 2.390000 4.061577 3.332193 3.332290 3.246881 8 Br 4.061215 2.390000 3.332044 3.331982 5.486729 6 7 8 6 Cl 0.000000 7 Br 5.487092 0.000000 8 Br 3.247045 4.940823 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091093 0.572367 0.000066 2 13 0 -1.091304 0.572413 0.000008 3 17 0 -0.000105 0.572213 1.091264 4 17 0 -0.000117 0.572297 -1.091205 5 17 0 1.979573 1.830224 -0.000315 6 17 0 -1.979973 1.830136 0.000273 7 35 0 2.470602 -1.379313 0.000090 8 35 0 -2.470221 -1.379686 -0.000126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7686574 0.3649147 0.2694142 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2049.5603535743 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7467.76776033 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.87488-482.87481-101.59100-101.59098-101.54351 Alpha occ. eigenvalues -- -101.54349 -61.83744 -61.83676 -56.35391 -56.35385 Alpha occ. eigenvalues -- -56.35241 -56.35240 -56.35239 -56.35238 -56.06493 Alpha occ. eigenvalues -- -56.06493 -9.56440 -9.56439 -9.48826 -9.48824 Alpha occ. eigenvalues -- -8.54604 -8.54584 -7.31868 -7.31856 -7.31842 Alpha occ. eigenvalues -- -7.31840 -7.31251 -7.31246 -7.24698 -7.24696 Alpha occ. eigenvalues -- -7.24117 -7.24115 -7.24108 -7.24106 -6.49390 Alpha occ. eigenvalues -- -6.49390 -6.48902 -6.48902 -6.48861 -6.48860 Alpha occ. eigenvalues -- -4.25306 -4.25190 -2.81664 -2.80990 -2.80350 Alpha occ. eigenvalues -- -2.80257 -2.79141 -2.78956 -2.61048 -2.61047 Alpha occ. eigenvalues -- -2.60916 -2.60915 -2.60883 -2.60883 -2.60490 Alpha occ. eigenvalues -- -2.60490 -2.60490 -2.60489 -1.14670 -0.98669 Alpha occ. eigenvalues -- -0.92366 -0.90683 -0.72812 -0.72783 -0.63522 Alpha occ. eigenvalues -- -0.61963 -0.60913 -0.58908 -0.50675 -0.45841 Alpha occ. eigenvalues -- -0.43712 -0.42746 -0.42239 -0.40355 -0.39933 Alpha occ. eigenvalues -- -0.39723 -0.32109 -0.31773 -0.27602 -0.27382 Alpha occ. eigenvalues -- -0.27136 -0.26902 Alpha virt. eigenvalues -- 0.00816 0.02729 0.03652 0.05175 0.05441 Alpha virt. eigenvalues -- 0.05458 0.06437 0.07618 0.09728 0.11267 Alpha virt. eigenvalues -- 0.11734 0.13356 0.18766 0.20508 0.21369 Alpha virt. eigenvalues -- 0.23651 0.24174 0.25347 0.27472 0.27522 Alpha virt. eigenvalues -- 0.28431 0.28760 0.28874 0.29386 0.32828 Alpha virt. eigenvalues -- 0.37044 0.41902 0.42036 0.43962 0.45074 Alpha virt. eigenvalues -- 0.45937 0.48472 0.48529 0.49603 0.50006 Alpha virt. eigenvalues -- 0.50639 0.52477 0.53196 0.53951 0.54450 Alpha virt. eigenvalues -- 0.55361 0.57143 0.58156 0.59798 0.61339 Alpha virt. eigenvalues -- 0.63312 0.63634 0.65189 0.65814 0.67782 Alpha virt. eigenvalues -- 0.68212 0.69414 0.70690 0.74346 0.80216 Alpha virt. eigenvalues -- 0.81589 0.83934 0.84690 0.86332 0.89981 Alpha virt. eigenvalues -- 0.94810 0.95691 0.98240 1.00118 1.01743 Alpha virt. eigenvalues -- 1.04285 1.04384 1.09875 1.10599 1.29558 Alpha virt. eigenvalues -- 1.30640 1.36035 1.41102 1.44309 1.49123 Alpha virt. eigenvalues -- 1.51242 1.53280 1.63813 1.73429 1.75573 Alpha virt. eigenvalues -- 1.88113 1.92215 1.96015 2.08087 4.19657 Alpha virt. eigenvalues -- 4.28411 4.32077 4.39196 8.79038 8.82809 Alpha virt. eigenvalues -- 75.78472 76.56192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.523189 -0.451974 0.326051 0.326022 0.584173 0.001533 2 Al -0.451974 12.523087 0.326050 0.326092 0.001534 0.584192 3 Cl 0.326051 0.326050 16.041241 -0.226473 -0.092787 -0.092849 4 Cl 0.326022 0.326092 -0.226473 16.041303 -0.092908 -0.092794 5 Cl 0.584173 0.001534 -0.092787 -0.092908 16.421527 0.000469 6 Cl 0.001533 0.584192 -0.092849 -0.092794 0.000469 16.421422 7 Br 0.445301 -0.015069 -0.028815 -0.028807 -0.053683 -0.000257 8 Br -0.015062 0.445284 -0.028824 -0.028832 -0.000257 -0.053658 7 8 1 Al 0.445301 -0.015062 2 Al -0.015069 0.445284 3 Cl -0.028815 -0.028824 4 Cl -0.028807 -0.028832 5 Cl -0.053683 -0.000257 6 Cl -0.000257 -0.053658 7 Br 34.950639 -0.000200 8 Br -0.000200 34.950692 Mulliken charges: 1 1 Al -0.739232 2 Al -0.739195 3 Cl 0.776406 4 Cl 0.776396 5 Cl 0.231933 6 Cl 0.231943 7 Br -0.269110 8 Br -0.269142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.739232 2 Al -0.739195 3 Cl 0.776406 4 Cl 0.776396 5 Cl 0.231933 6 Cl 0.231943 7 Br -0.269110 8 Br -0.269142 Electronic spatial extent (au): = 3456.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 5.0606 Z= 0.0003 Tot= 5.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.3074 YY= -109.6623 ZZ= -100.3605 XY= -0.0023 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5307 YY= 1.1144 ZZ= 10.4162 XY= -0.0023 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -46.4037 ZZZ= 0.0000 XYY= 0.0025 XXY= -1.3663 XXZ= -0.0005 XZZ= 0.0014 YZZ= -11.6163 YYZ= -0.0007 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2320.8899 YYYY= -1115.6620 ZZZZ= -274.6843 XXXY= -0.0092 XXXZ= 0.0043 YYYX= 0.0022 YYYZ= 0.0004 ZZZX= 0.0083 ZZZY= 0.0009 XXYY= -566.3228 XXZZ= -418.4743 YYZZ= -231.1945 XXYZ= 0.0002 YYXZ= 0.0021 ZZXY= 0.0007 N-N= 2.049560353574D+03 E-N=-2.190328350897D+04 KE= 7.442295141161D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.431749024 -0.431787648 -0.554931023 2 13 0.431756367 0.431656836 -0.554884842 3 17 -0.800525497 0.800575789 -0.039591573 4 17 0.800495071 -0.800567659 -0.039330676 5 17 -0.310068968 -0.310212530 0.588226645 6 17 0.310082896 0.310321007 0.588127650 7 35 0.008207629 0.008210433 0.006188669 8 35 -0.008198475 -0.008196227 0.006195151 ------------------------------------------------------------------- Cartesian Forces: Max 0.800575789 RMS 0.456667653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.767185139 RMS 0.318247607 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 --- 0.08882 0.08882 0.10119 0.15436 0.18384 Eigenvalues --- 0.18385 0.18385 0.18386 0.19050 0.19422 Eigenvalues --- 0.19938 0.25000 2.21012 2.34775 2.84057 Eigenvalues --- 2.84151 2.90293 2.90293 RFO step: Lambda=-9.19477457D-01 EMin= 8.88201642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.05313413 RMS(Int)= 0.00044442 Iteration 2 RMS(Cart)= 0.00044502 RMS(Int)= 0.00007777 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.76719 0.00000 0.12278 0.12278 3.03898 R2 2.91631 0.76706 0.00000 0.12279 0.12279 3.03911 R3 2.91018 0.73350 0.00000 0.11550 0.11550 3.02568 R4 4.51645 -0.01175 0.00000 -0.00702 -0.00702 4.50943 R5 2.91628 0.76708 0.00000 0.12279 0.12279 3.03907 R6 2.91621 0.76718 0.00000 0.12278 0.12278 3.03898 R7 2.91018 0.73348 0.00000 0.11550 0.11550 3.02567 R8 4.51645 -0.01175 0.00000 -0.00701 -0.00701 4.50943 A1 1.57082 0.04115 0.00000 0.02141 0.02134 1.59217 A2 1.99129 0.01266 0.00000 0.00716 0.00702 1.99831 A3 1.99112 -0.02756 0.00000 -0.01457 -0.01454 1.97658 A4 1.99085 0.01273 0.00000 0.00720 0.00706 1.99790 A5 1.99117 -0.02755 0.00000 -0.01457 -0.01454 1.97663 A6 1.91132 -0.00558 0.00000 -0.00345 -0.00346 1.90787 A7 1.57083 0.04114 0.00000 0.02141 0.02135 1.59218 A8 1.99107 0.01269 0.00000 0.00718 0.00704 1.99811 A9 1.99094 -0.02754 0.00000 -0.01456 -0.01453 1.97641 A10 1.99130 0.01266 0.00000 0.00716 0.00702 1.99832 A11 1.99091 -0.02753 0.00000 -0.01456 -0.01453 1.97638 A12 1.91148 -0.00558 0.00000 -0.00345 -0.00346 1.90802 A13 1.57077 -0.04116 0.00000 -0.02141 -0.02139 1.54938 A14 1.57076 -0.04114 0.00000 -0.02141 -0.02140 1.54936 D1 -0.00017 -0.01792 0.00000 -0.00968 -0.00981 -0.00999 D2 2.03373 0.01970 0.00000 0.01067 0.01077 2.04450 D3 -2.03440 -0.00153 0.00000 -0.00084 -0.00082 -2.03522 D4 0.00017 0.01792 0.00000 0.00968 0.00981 0.00999 D5 -2.03413 -0.01961 0.00000 -0.01062 -0.01072 -2.04485 D6 2.03436 0.00153 0.00000 0.00084 0.00082 2.03517 D7 0.00017 0.01792 0.00000 0.00968 0.00981 0.00999 D8 -2.03420 -0.01962 0.00000 -0.01063 -0.01073 -2.04492 D9 2.03408 0.00155 0.00000 0.00086 0.00083 2.03491 D10 -0.00017 -0.01792 0.00000 -0.00968 -0.00981 -0.00999 D11 2.03399 0.01966 0.00000 0.01065 0.01075 2.04475 D12 -2.03410 -0.00155 0.00000 -0.00085 -0.00083 -2.03493 Item Value Threshold Converged? Maximum Force 0.767185 0.000450 NO RMS Force 0.318248 0.000300 NO Maximum Displacement 0.113073 0.001800 NO RMS Displacement 0.053048 0.001200 NO Predicted change in Energy=-4.286285D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.159577 0.519841 0.303998 2 13 0 -0.568721 2.110716 0.303988 3 17 0 -2.176813 2.127885 0.295825 4 17 0 -0.551463 0.502668 0.296106 5 17 0 -2.823600 -0.144568 1.600616 6 17 0 0.095389 2.775384 1.600426 7 35 0 -3.121612 -0.442453 -1.656319 8 35 0 0.393149 3.072233 -1.656794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.249823 0.000000 3 Cl 1.608157 1.608204 0.000000 4 Cl 1.608225 1.608160 2.298499 0.000000 5 Cl 1.601120 3.442678 2.699047 2.698754 0.000000 6 Cl 3.442828 1.601117 2.698915 2.699056 4.128754 7 Br 2.386287 4.108372 3.363056 3.363166 3.284079 8 Br 4.108019 2.386289 3.362918 3.362852 5.595177 6 7 8 6 Cl 0.000000 7 Br 5.595530 0.000000 8 Br 3.284245 4.970570 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.124809 0.569671 0.000062 2 13 0 -1.125014 0.569713 0.000005 3 17 0 -0.000097 0.561621 1.149274 4 17 0 -0.000120 0.561708 -1.149225 5 17 0 2.064183 1.866267 -0.000291 6 17 0 -2.064571 1.866173 0.000261 7 35 0 2.485470 -1.390678 0.000087 8 35 0 -2.485100 -1.391037 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7433862 0.3525223 0.2620311 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2003.1061573784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.25245386 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.331856777 -0.331932248 -0.419506231 2 13 0.331870470 0.331823440 -0.419484612 3 17 -0.612324766 0.612369879 -0.032403046 4 17 0.612293278 -0.612363980 -0.032204612 5 17 -0.236637938 -0.236730947 0.444506679 6 17 0.236646872 0.236820327 0.444434981 7 35 0.008514900 0.008517393 0.007324992 8 35 -0.008506039 -0.008503864 0.007331849 ------------------------------------------------------------------- Cartesian Forces: Max 0.612369879 RMS 0.348452189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.586578140 RMS 0.242595851 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= -4.85D-01 DEPred=-4.29D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0410D-01 Trust test= 1.13D+00 RLast= 3.01D-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)= 0.08829562 RMS(Int)= 0.01712146 Iteration 2 RMS(Cart)= 0.01825518 RMS(Int)= 0.00047197 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00047168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03898 0.58658 0.24555 0.00000 0.24555 3.28453 R2 3.03911 0.58646 0.24558 0.00000 0.24558 3.28469 R3 3.02568 0.55634 0.23100 0.00000 0.23100 3.25668 R4 4.50943 -0.01288 -0.01403 0.00000 -0.01403 4.49540 R5 3.03907 0.58649 0.24557 0.00000 0.24557 3.28464 R6 3.03898 0.58657 0.24555 0.00000 0.24555 3.28453 R7 3.02567 0.55633 0.23099 0.00000 0.23099 3.25666 R8 4.50943 -0.01288 -0.01403 0.00000 -0.01403 4.49541 A1 1.59217 0.02543 0.04269 0.00000 0.04226 1.63443 A2 1.99831 0.00808 0.01403 0.00000 0.01312 2.01143 A3 1.97658 -0.01949 -0.02908 0.00000 -0.02888 1.94769 A4 1.99790 0.00814 0.01411 0.00000 0.01321 2.01111 A5 1.97663 -0.01949 -0.02908 0.00000 -0.02888 1.94775 A6 1.90787 -0.00052 -0.00691 0.00000 -0.00694 1.90093 A7 1.59218 0.02542 0.04269 0.00000 0.04226 1.63444 A8 1.99811 0.00811 0.01407 0.00000 0.01317 2.01128 A9 1.97641 -0.01947 -0.02906 0.00000 -0.02886 1.94755 A10 1.99832 0.00809 0.01403 0.00000 0.01313 2.01145 A11 1.97638 -0.01947 -0.02906 0.00000 -0.02886 1.94752 A12 1.90802 -0.00053 -0.00692 0.00000 -0.00695 1.90107 A13 1.54938 -0.02556 -0.04279 0.00000 -0.04267 1.50671 A14 1.54936 -0.02555 -0.04279 0.00000 -0.04267 1.50669 D1 -0.00999 -0.01276 -0.01962 0.00000 -0.02037 -0.03036 D2 2.04450 0.01194 0.02154 0.00000 0.02212 2.06663 D3 -2.03522 0.00106 -0.00164 0.00000 -0.00147 -2.03669 D4 0.00999 0.01276 0.01962 0.00000 0.02037 0.03036 D5 -2.04485 -0.01188 -0.02144 0.00000 -0.02203 -2.06688 D6 2.03517 -0.00107 0.00163 0.00000 0.00147 2.03664 D7 0.00999 0.01276 0.01962 0.00000 0.02037 0.03036 D8 -2.04492 -0.01188 -0.02146 0.00000 -0.02204 -2.06697 D9 2.03491 -0.00105 0.00166 0.00000 0.00150 2.03640 D10 -0.00999 -0.01276 -0.01962 0.00000 -0.02037 -0.03036 D11 2.04475 0.01191 0.02150 0.00000 0.02209 2.06683 D12 -2.03493 0.00105 -0.00166 0.00000 -0.00149 -2.03643 Item Value Threshold Converged? Maximum Force 0.586578 0.000450 NO RMS Force 0.242596 0.000300 NO Maximum Displacement 0.225218 0.001800 NO RMS Displacement 0.105524 0.001200 NO Predicted change in Energy=-5.783718D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.204905 0.474483 0.293960 2 13 0 -0.523386 2.156058 0.293928 3 17 0 -2.260455 2.211490 0.267464 4 17 0 -0.467806 0.419043 0.267765 5 17 0 -2.942781 -0.263694 1.665310 6 17 0 0.214544 2.894532 1.665081 7 35 0 -3.140778 -0.461651 -1.682596 8 35 0 0.412318 3.091444 -1.683068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.378066 0.000000 3 Cl 1.738097 1.738155 0.000000 4 Cl 1.738182 1.738100 2.535046 0.000000 5 Cl 1.723359 3.686374 2.923367 2.923143 0.000000 6 Cl 3.686508 1.723352 2.923269 2.923378 4.465768 7 Br 2.378861 4.196402 3.423943 3.424078 3.359593 8 Br 4.196067 2.378867 3.423830 3.423755 5.807347 6 7 8 6 Cl 0.000000 7 Br 5.807675 0.000000 8 Br 3.359761 5.024836 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.188938 0.564902 0.000049 2 13 0 -1.189128 0.564939 0.000001 3 17 0 -0.000078 0.538546 1.267537 4 17 0 -0.000129 0.538637 -1.267509 5 17 0 2.232704 1.936223 -0.000240 6 17 0 -2.233064 1.936121 0.000235 7 35 0 2.512591 -1.411691 0.000077 8 35 0 -2.512245 -1.412020 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6964822 0.3295263 0.2483992 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1919.6438766320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.89544721 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.199973712 -0.200073077 -0.234851615 2 13 0.199990887 0.199999771 -0.234857850 3 17 -0.348065283 0.348099525 -0.019545689 4 17 0.348036050 -0.348096233 -0.019434820 5 17 -0.130902075 -0.130935809 0.244668822 6 17 0.130905749 0.130993567 0.244633130 7 35 0.009090200 0.009091812 0.009690310 8 35 -0.009081815 -0.009079556 0.009697713 ------------------------------------------------------------------- Cartesian Forces: Max 0.348099525 RMS 0.198380164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.335366375 RMS 0.137101406 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 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68252. Iteration 1 RMS(Cart)= 0.09213797 RMS(Int)= 0.08552661 Iteration 2 RMS(Cart)= 0.08896380 RMS(Int)= 0.00414267 Iteration 3 RMS(Cart)= 0.00370879 RMS(Int)= 0.00144713 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00144713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28453 0.33537 0.41314 0.00000 0.41314 3.69767 R2 3.28469 0.33527 0.41320 0.00000 0.41320 3.69788 R3 3.25668 0.30683 0.38866 0.00000 0.38866 3.64534 R4 4.49540 -0.01521 -0.02361 0.00000 -0.02361 4.47178 R5 3.28464 0.33530 0.41318 0.00000 0.41318 3.69782 R6 3.28453 0.33536 0.41315 0.00000 0.41314 3.69768 R7 3.25666 0.30682 0.38865 0.00000 0.38865 3.64531 R8 4.49541 -0.01520 -0.02360 0.00000 -0.02360 4.47181 A1 1.63443 0.00334 0.07110 0.00000 0.06964 1.70407 A2 2.01143 0.00230 0.02208 0.00000 0.01919 2.03062 A3 1.94769 -0.00800 -0.04860 0.00000 -0.04788 1.89981 A4 2.01111 0.00233 0.02222 0.00000 0.01934 2.03046 A5 1.94775 -0.00800 -0.04859 0.00000 -0.04787 1.89989 A6 1.90093 0.00643 -0.01168 0.00000 -0.01175 1.88918 A7 1.63444 0.00333 0.07110 0.00000 0.06965 1.70409 A8 2.01128 0.00232 0.02215 0.00000 0.01927 2.03055 A9 1.94755 -0.00799 -0.04856 0.00000 -0.04785 1.89970 A10 2.01145 0.00231 0.02209 0.00000 0.01920 2.03065 A11 1.94752 -0.00798 -0.04856 0.00000 -0.04784 1.89967 A12 1.90107 0.00642 -0.01169 0.00000 -0.01176 1.88931 A13 1.50671 -0.00349 -0.07179 0.00000 -0.07140 1.43531 A14 1.50669 -0.00348 -0.07179 0.00000 -0.07140 1.43529 D1 -0.03036 -0.00492 -0.03427 0.00000 -0.03648 -0.06683 D2 2.06663 0.00053 0.03722 0.00000 0.03885 2.10548 D3 -2.03669 0.00440 -0.00248 0.00000 -0.00192 -2.03862 D4 0.03036 0.00491 0.03427 0.00000 0.03648 0.06683 D5 -2.06688 -0.00050 -0.03707 0.00000 -0.03871 -2.10560 D6 2.03664 -0.00440 0.00247 0.00000 0.00191 2.03856 D7 0.03036 0.00491 0.03428 0.00000 0.03648 0.06684 D8 -2.06697 -0.00050 -0.03709 0.00000 -0.03872 -2.10569 D9 2.03640 -0.00439 0.00252 0.00000 0.00196 2.03837 D10 -0.03036 -0.00492 -0.03427 0.00000 -0.03648 -0.06683 D11 2.06683 0.00052 0.03716 0.00000 0.03879 2.10562 D12 -2.03643 0.00439 -0.00251 0.00000 -0.00196 -2.03838 Item Value Threshold Converged? Maximum Force 0.335366 0.000450 NO RMS Force 0.137101 0.000300 NO Maximum Displacement 0.375041 0.001800 NO RMS Displacement 0.175686 0.001200 NO Predicted change in Energy=-2.743108D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.274015 0.405317 0.280262 2 13 0 -0.454262 2.225195 0.280192 3 17 0 -2.405568 2.356530 0.215238 4 17 0 -0.322665 0.273968 0.215569 5 17 0 -3.141244 -0.462045 1.769138 6 17 0 0.412958 3.092923 1.768842 7 35 0 -3.167415 -0.488344 -1.720461 8 35 0 0.438962 3.118163 -1.720934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.573608 0.000000 3 Cl 1.956723 1.956800 0.000000 4 Cl 1.956836 1.956727 2.945429 0.000000 5 Cl 1.929029 4.081433 3.301543 3.301467 0.000000 6 Cl 4.081534 1.929015 3.301522 3.301561 5.026942 7 Br 2.366366 4.327482 3.524294 3.524476 3.489797 8 Br 4.327189 2.366378 3.524231 3.524141 6.149502 6 7 8 6 Cl 0.000000 7 Br 6.149778 0.000000 8 Br 3.489964 5.100279 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.286723 0.558831 0.000019 2 13 0 -1.286885 0.558862 -0.000001 3 17 0 -0.000035 0.493979 1.472708 4 17 0 -0.000152 0.494066 -1.472721 5 17 0 2.513323 2.047658 -0.000147 6 17 0 -2.513619 2.047560 0.000184 7 35 0 2.550287 -1.441943 0.000052 8 35 0 -2.549992 -1.442214 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6270451 0.2956605 0.2284801 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1802.0826928306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.38064149 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.095635193 -0.095710000 -0.081610789 2 13 0.095646479 0.095675976 -0.081631866 3 17 -0.113224213 0.113245710 -0.002754522 4 17 0.113203084 -0.113243765 -0.002720298 5 17 -0.032966890 -0.032967937 0.070820741 6 17 0.032969019 0.032989908 0.070813358 7 35 0.009872923 0.009872613 0.013537683 8 35 -0.009865210 -0.009862505 0.013545693 ------------------------------------------------------------------- Cartesian Forces: Max 0.113245710 RMS 0.069631918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115558687 RMS 0.045485662 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 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00062. Iteration 1 RMS(Cart)= 0.09160494 RMS(Int)= 0.08569243 Iteration 2 RMS(Cart)= 0.08821876 RMS(Int)= 0.00440344 Iteration 3 RMS(Cart)= 0.00374500 RMS(Int)= 0.00185351 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00185351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69767 0.11556 0.41340 0.00000 0.41340 4.11107 R2 3.69788 0.11550 0.41345 0.00000 0.41345 4.11134 R3 3.64534 0.08431 0.38890 0.00000 0.38890 4.03424 R4 4.47178 -0.01890 -0.02363 0.00000 -0.02363 4.44816 R5 3.69782 0.11552 0.41343 0.00000 0.41343 4.11125 R6 3.69768 0.11556 0.41340 0.00000 0.41340 4.11108 R7 3.64531 0.08431 0.38889 0.00000 0.38889 4.03420 R8 4.47181 -0.01890 -0.02361 0.00000 -0.02361 4.44819 A1 1.70407 -0.01602 0.06969 0.00000 0.06764 1.77171 A2 2.03062 -0.00152 0.01921 0.00000 0.01539 2.04602 A3 1.89981 0.00254 -0.04791 0.00000 -0.04685 1.85296 A4 2.03046 -0.00151 0.01936 0.00000 0.01555 2.04601 A5 1.89989 0.00253 -0.04790 0.00000 -0.04683 1.85305 A6 1.88918 0.01211 -0.01175 0.00000 -0.01186 1.87732 A7 1.70409 -0.01602 0.06969 0.00000 0.06765 1.77174 A8 2.03055 -0.00151 0.01929 0.00000 0.01548 2.04604 A9 1.89970 0.00254 -0.04787 0.00000 -0.04681 1.85289 A10 2.03065 -0.00151 0.01922 0.00000 0.01541 2.04606 A11 1.89967 0.00254 -0.04787 0.00000 -0.04681 1.85287 A12 1.88931 0.01210 -0.01176 0.00000 -0.01188 1.87744 A13 1.43531 0.01624 -0.07144 0.00000 -0.07095 1.36436 A14 1.43529 0.01625 -0.07145 0.00000 -0.07095 1.36434 D1 -0.06683 0.00345 -0.03650 0.00000 -0.03919 -0.10603 D2 2.10548 -0.01025 0.03888 0.00000 0.04072 2.14620 D3 -2.03862 0.00679 -0.00192 0.00000 -0.00111 -2.03972 D4 0.06683 -0.00345 0.03650 0.00000 0.03920 0.10603 D5 -2.10560 0.01025 -0.03874 0.00000 -0.04060 -2.14620 D6 2.03856 -0.00679 0.00192 0.00000 0.00110 2.03966 D7 0.06684 -0.00345 0.03650 0.00000 0.03920 0.10603 D8 -2.10569 0.01025 -0.03875 0.00000 -0.04060 -2.14629 D9 2.03837 -0.00678 0.00196 0.00000 0.00115 2.03951 D10 -0.06683 0.00345 -0.03650 0.00000 -0.03919 -0.10603 D11 2.10562 -0.01025 0.03881 0.00000 0.04066 2.14628 D12 -2.03838 0.00678 -0.00196 0.00000 -0.00114 -2.03953 Item Value Threshold Converged? Maximum Force 0.115559 0.000450 NO RMS Force 0.045486 0.000300 NO Maximum Displacement 0.368759 0.001800 NO RMS Displacement 0.173300 0.001200 NO Predicted change in Energy=-2.380195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.333978 0.345288 0.270624 2 13 0 -0.394282 2.285191 0.270513 3 17 0 -2.555616 2.506486 0.157336 4 17 0 -0.172587 0.123971 0.157687 5 17 0 -3.336383 -0.657049 1.866867 6 17 0 0.608038 3.287967 1.866505 7 35 0 -3.186874 -0.507864 -1.750606 8 35 0 0.458433 3.137715 -1.751082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.743291 0.000000 3 Cl 2.175485 2.175580 0.000000 4 Cl 2.175626 2.175489 3.369749 0.000000 5 Cl 2.134827 4.456577 3.679680 3.679795 0.000000 6 Cl 4.456641 2.134805 3.679766 3.679715 5.578674 7 Br 2.353863 4.436738 3.622849 3.623082 3.623634 8 Br 4.436496 2.353883 3.622844 3.622739 6.472280 6 7 8 6 Cl 0.000000 7 Br 6.472493 0.000000 8 Br 3.623795 5.155434 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.371580 0.555320 -0.000026 2 13 0 -1.371711 0.555349 0.000002 3 17 0 0.000026 0.442245 1.684844 4 17 0 -0.000192 0.442309 -1.684905 5 17 0 2.789228 2.151490 -0.000053 6 17 0 -2.789445 2.151413 0.000126 7 35 0 2.577834 -1.465973 0.000017 8 35 0 -2.577600 -1.466184 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673978 0.2669761 0.2117576 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1706.2737991823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.49792838 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.057806587 -0.057841071 -0.024428380 2 13 0.057809366 0.057829592 -0.024450054 3 17 -0.012538424 0.012554788 0.008247136 4 17 0.012524891 -0.012552758 0.008249952 5 17 0.010930461 0.010929788 -0.000642935 6 17 -0.010926722 -0.010928062 -0.000640513 7 35 0.010382247 0.010379841 0.016828131 8 35 -0.010375232 -0.010372117 0.016836663 ------------------------------------------------------------------- Cartesian Forces: Max 0.057841071 RMS 0.026464815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024711744 RMS 0.015004420 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. Eigenvalues --- 0.08852 0.08882 0.10133 0.13926 0.17037 Eigenvalues --- 0.19272 0.19346 0.19518 0.19518 0.20729 Eigenvalues --- 0.20730 0.22589 0.26174 2.32958 2.65180 Eigenvalues --- 2.83678 2.88408 2.90293 RFO step: Lambda=-2.89056754D-02 EMin= 8.85183524D-02 Quartic linear search produced a step of 0.14419. Iteration 1 RMS(Cart)= 0.06058448 RMS(Int)= 0.00294711 Iteration 2 RMS(Cart)= 0.00326282 RMS(Int)= 0.00156588 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00156587 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11107 0.02295 0.05961 0.01791 0.07752 4.18859 R2 4.11134 0.02292 0.05962 0.01790 0.07752 4.18886 R3 4.03424 -0.01074 0.05608 0.00532 0.06140 4.09564 R4 4.44816 -0.02197 -0.00341 -0.19392 -0.19732 4.25083 R5 4.11125 0.02293 0.05961 0.01791 0.07752 4.18877 R6 4.11108 0.02295 0.05961 0.01791 0.07752 4.18860 R7 4.03420 -0.01074 0.05607 0.00532 0.06140 4.09560 R8 4.44819 -0.02197 -0.00340 -0.19393 -0.19733 4.25086 A1 1.77171 -0.02387 0.00975 -0.09229 -0.08427 1.68745 A2 2.04602 -0.00177 0.00222 -0.01940 -0.02059 2.02542 A3 1.85296 0.00721 -0.00676 0.03075 0.02383 1.87680 A4 2.04601 -0.00177 0.00224 -0.01941 -0.02058 2.02543 A5 1.85305 0.00720 -0.00675 0.03070 0.02378 1.87683 A6 1.87732 0.01388 -0.00171 0.07439 0.07218 1.94949 A7 1.77174 -0.02387 0.00975 -0.09229 -0.08427 1.68747 A8 2.04604 -0.00177 0.00223 -0.01940 -0.02058 2.02546 A9 1.85289 0.00721 -0.00675 0.03074 0.02383 1.87672 A10 2.04606 -0.00177 0.00222 -0.01940 -0.02059 2.02547 A11 1.85287 0.00721 -0.00675 0.03076 0.02385 1.87672 A12 1.87744 0.01387 -0.00171 0.07435 0.07213 1.94957 A13 1.36436 0.02471 -0.01023 0.09665 0.08729 1.45165 A14 1.36434 0.02471 -0.01023 0.09665 0.08729 1.45163 D1 -0.10603 0.00834 -0.00565 0.04282 0.03518 -0.07084 D2 2.14620 -0.01495 0.00587 -0.07224 -0.06460 2.08160 D3 -2.03972 0.00736 -0.00016 0.03499 0.03501 -2.00471 D4 0.10603 -0.00834 0.00565 -0.04283 -0.03518 0.07085 D5 -2.14620 0.01495 -0.00585 0.07223 0.06460 -2.08159 D6 2.03966 -0.00735 0.00016 -0.03495 -0.03498 2.00468 D7 0.10603 -0.00834 0.00565 -0.04283 -0.03518 0.07085 D8 -2.14629 0.01495 -0.00585 0.07224 0.06461 -2.08168 D9 2.03951 -0.00735 0.00017 -0.03492 -0.03494 2.00458 D10 -0.10603 0.00834 -0.00565 0.04283 0.03518 -0.07084 D11 2.14628 -0.01495 0.00586 -0.07225 -0.06461 2.08167 D12 -2.03953 0.00735 -0.00016 0.03493 0.03495 -2.00457 Item Value Threshold Converged? Maximum Force 0.024712 0.000450 NO RMS Force 0.015004 0.000300 NO Maximum Displacement 0.133111 0.001800 NO RMS Displacement 0.061297 0.001200 NO Predicted change in Energy=-1.704557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.404415 0.274849 0.217553 2 13 0 -0.323865 2.355606 0.217401 3 17 0 -2.535243 2.486106 0.139307 4 17 0 -0.192986 0.144331 0.139637 5 17 0 -3.354559 -0.675179 1.918125 6 17 0 0.626213 3.306110 1.917714 7 35 0 -3.199311 -0.520367 -1.730720 8 35 0 0.470917 3.150249 -1.731171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.942489 0.000000 3 Cl 2.216505 2.216601 0.000000 4 Cl 2.216647 2.216510 3.312111 0.000000 5 Cl 2.167319 4.611207 3.718762 3.718892 0.000000 6 Cl 4.611268 2.167296 3.718863 3.718803 5.630027 7 Br 2.249443 4.509388 3.602342 3.602506 3.655426 8 Br 4.509211 2.249459 3.602329 3.602254 6.525759 6 7 8 6 Cl 0.000000 7 Br 6.525920 0.000000 8 Br 3.655512 5.190760 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.471202 0.495274 -0.000009 2 13 0 -1.471286 0.495295 -0.000012 3 17 0 0.000028 0.417267 1.656027 4 17 0 -0.000145 0.417293 -1.656084 5 17 0 2.814927 2.195767 -0.000015 6 17 0 -2.815101 2.195688 0.000065 7 35 0 2.595466 -1.453065 0.000000 8 35 0 -2.595294 -1.453210 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5700379 0.2623973 0.2080634 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1702.0426467706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52035149 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.034744494 -0.034767548 0.001856144 2 13 0.034749230 0.034765638 0.001838305 3 17 -0.007734410 0.007747999 0.007977056 4 17 0.007722931 -0.007746259 0.007978756 5 17 0.012984921 0.012983350 -0.009566010 6 17 -0.012981791 -0.012984675 -0.009560977 7 35 0.001830204 0.001826884 -0.000263828 8 35 -0.001826591 -0.001825389 -0.000259445 ------------------------------------------------------------------- Cartesian Forces: Max 0.034767548 RMS 0.015911811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018889597 RMS 0.009486859 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 DE= -2.24D-02 DEPred=-1.70D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 8.4853D-01 1.2721D+00 Trust test= 1.32D+00 RLast= 4.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09475 0.10124 0.12104 0.14703 Eigenvalues --- 0.18915 0.18915 0.19458 0.19701 0.19703 Eigenvalues --- 0.19704 0.21430 0.25015 2.42018 2.62669 Eigenvalues --- 2.83908 2.83954 2.90293 RFO step: Lambda=-8.29466851D-03 EMin= 8.88201639D-02 Quartic linear search produced a step of 0.62104. Iteration 1 RMS(Cart)= 0.08466973 RMS(Int)= 0.00681314 Iteration 2 RMS(Cart)= 0.00636090 RMS(Int)= 0.00397933 Iteration 3 RMS(Cart)= 0.00003414 RMS(Int)= 0.00397928 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00397928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18859 0.01332 0.04814 0.00413 0.05227 4.24086 R2 4.18886 0.01329 0.04814 0.00412 0.05226 4.24112 R3 4.09564 -0.01889 0.03813 -0.00949 0.02865 4.12428 R4 4.25083 -0.00106 -0.12255 0.09076 -0.03179 4.21904 R5 4.18877 0.01330 0.04814 0.00413 0.05227 4.24104 R6 4.18860 0.01332 0.04814 0.00413 0.05227 4.24087 R7 4.09560 -0.01889 0.03813 -0.00948 0.02865 4.12424 R8 4.25086 -0.00107 -0.12255 0.09074 -0.03181 4.21905 A1 1.68745 -0.01175 -0.05233 -0.03894 -0.09523 1.59222 A2 2.02542 -0.00524 -0.01279 -0.03936 -0.06002 1.96540 A3 1.87680 0.00526 0.01480 0.02729 0.04150 1.91829 A4 2.02543 -0.00525 -0.01278 -0.03938 -0.06003 1.96540 A5 1.87683 0.00525 0.01477 0.02725 0.04143 1.91826 A6 1.94949 0.01015 0.04483 0.05738 0.10176 2.05126 A7 1.68747 -0.01175 -0.05233 -0.03894 -0.09523 1.59223 A8 2.02546 -0.00525 -0.01278 -0.03937 -0.06003 1.96542 A9 1.87672 0.00526 0.01480 0.02728 0.04149 1.91821 A10 2.02547 -0.00524 -0.01279 -0.03936 -0.06003 1.96544 A11 1.87672 0.00527 0.01481 0.02730 0.04152 1.91824 A12 1.94957 0.01014 0.04480 0.05736 0.10170 2.05127 A13 1.45165 0.01219 0.05421 0.04155 0.09758 1.54923 A14 1.45163 0.01220 0.05421 0.04155 0.09758 1.54921 D1 -0.07084 0.00640 0.02185 0.03725 0.05360 -0.01725 D2 2.08160 -0.01013 -0.04012 -0.05415 -0.08858 1.99302 D3 -2.00471 0.00394 0.02175 0.01610 0.03765 -1.96706 D4 0.07085 -0.00640 -0.02185 -0.03725 -0.05360 0.01725 D5 -2.08159 0.01012 0.04012 0.05413 0.08857 -1.99302 D6 2.00468 -0.00393 -0.02172 -0.01607 -0.03759 1.96709 D7 0.07085 -0.00640 -0.02185 -0.03725 -0.05360 0.01725 D8 -2.08168 0.01012 0.04013 0.05415 0.08859 -1.99308 D9 2.00458 -0.00393 -0.02170 -0.01604 -0.03754 1.96703 D10 -0.07084 0.00640 0.02185 0.03725 0.05360 -0.01725 D11 2.08167 -0.01013 -0.04013 -0.05416 -0.08860 1.99307 D12 -2.00457 0.00393 0.02171 0.01606 0.03757 -1.96700 Item Value Threshold Converged? Maximum Force 0.018890 0.000450 NO RMS Force 0.009487 0.000300 NO Maximum Displacement 0.161610 0.001800 NO RMS Displacement 0.086970 0.001200 NO Predicted change in Energy=-8.570421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.474051 0.205231 0.165619 2 13 0 -0.254257 2.425204 0.165412 3 17 0 -2.498306 2.449180 0.146010 4 17 0 -0.229957 0.181246 0.146318 5 17 0 -3.306246 -0.626826 2.003645 6 17 0 0.577903 3.257770 2.003196 7 35 0 -3.259419 -0.580561 -1.770958 8 35 0 0.531085 3.210462 -1.771397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.139389 0.000000 3 Cl 2.244166 2.244261 0.000000 4 Cl 2.244304 2.244171 3.207636 0.000000 5 Cl 2.182477 4.691335 3.683122 3.683232 0.000000 6 Cl 4.691386 2.182455 3.683208 3.683155 5.493332 7 Br 2.232622 4.670669 3.665159 3.665233 3.775177 8 Br 4.670577 2.232627 3.665134 3.665101 6.610661 6 7 8 6 Cl 0.000000 7 Br 6.610754 0.000000 8 Br 3.775180 5.360950 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.569678 0.449617 0.000027 2 13 0 -1.569711 0.449623 -0.000033 3 17 0 0.000021 0.430270 1.603798 4 17 0 -0.000082 0.430267 -1.603838 5 17 0 2.746607 2.287563 0.000016 6 17 0 -2.746725 2.287487 0.000005 7 35 0 2.680525 -1.487036 -0.000018 8 35 0 -2.680425 -1.487110 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5507750 0.2559493 0.1995720 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.9601150089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000002 0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53049232 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.019575681 -0.019592494 0.014326940 2 13 0.019580959 0.019593751 0.014315290 3 17 -0.008610737 0.008620318 0.003637642 4 17 0.008601799 -0.008618901 0.003640048 5 17 0.010980134 0.010978104 -0.017420321 6 17 -0.010978156 -0.010981853 -0.017413510 7 35 0.000358114 0.000357114 -0.000543151 8 35 -0.000356433 -0.000356040 -0.000542938 ------------------------------------------------------------------- Cartesian Forces: Max 0.019593751 RMS 0.011828294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023043093 RMS 0.006715464 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= -1.01D-02 DEPred=-8.57D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.4270D+00 1.1317D+00 Trust test= 1.18D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07651 0.08882 0.10125 0.11806 0.15732 Eigenvalues --- 0.18264 0.18264 0.18457 0.18458 0.19761 Eigenvalues --- 0.20175 0.21290 0.26773 2.50290 2.59158 Eigenvalues --- 2.76000 2.84094 2.90293 RFO step: Lambda=-1.38419114D-03 EMin= 7.65066017D-02 Quartic linear search produced a step of 0.36325. Iteration 1 RMS(Cart)= 0.04861255 RMS(Int)= 0.00246318 Iteration 2 RMS(Cart)= 0.00161606 RMS(Int)= 0.00173151 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00173151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24086 0.00842 0.01899 -0.00736 0.01163 4.25249 R2 4.24112 0.00841 0.01899 -0.00737 0.01162 4.25274 R3 4.12428 -0.02304 0.01041 -0.01854 -0.00813 4.11615 R4 4.21904 0.00022 -0.01155 -0.00231 -0.01386 4.20519 R5 4.24104 0.00841 0.01899 -0.00736 0.01162 4.25266 R6 4.24087 0.00842 0.01899 -0.00736 0.01163 4.25250 R7 4.12424 -0.02304 0.01041 -0.01853 -0.00813 4.11611 R8 4.21905 0.00022 -0.01155 -0.00229 -0.01385 4.20520 A1 1.59222 0.00028 -0.03459 0.01065 -0.02555 1.56666 A2 1.96540 -0.00435 -0.02180 -0.01972 -0.04473 1.92067 A3 1.91829 0.00154 0.01507 0.00594 0.02074 1.93903 A4 1.96540 -0.00435 -0.02181 -0.01973 -0.04475 1.92065 A5 1.91826 0.00154 0.01505 0.00593 0.02071 1.93897 A6 2.05126 0.00433 0.03697 0.01542 0.05255 2.10381 A7 1.59223 0.00028 -0.03459 0.01065 -0.02555 1.56668 A8 1.96542 -0.00435 -0.02181 -0.01974 -0.04475 1.92067 A9 1.91821 0.00154 0.01507 0.00594 0.02074 1.93895 A10 1.96544 -0.00435 -0.02181 -0.01973 -0.04474 1.92070 A11 1.91824 0.00154 0.01508 0.00594 0.02076 1.93900 A12 2.05127 0.00433 0.03694 0.01542 0.05253 2.10380 A13 1.54923 -0.00024 0.03545 -0.01049 0.02566 1.57489 A14 1.54921 -0.00024 0.03545 -0.01049 0.02566 1.57487 D1 -0.01725 0.00244 0.01947 0.00919 0.02623 0.00898 D2 1.99302 -0.00319 -0.03218 -0.01194 -0.04137 1.95165 D3 -1.96706 0.00041 0.01368 -0.00243 0.01092 -1.95614 D4 0.01725 -0.00244 -0.01947 -0.00919 -0.02623 -0.00898 D5 -1.99302 0.00319 0.03217 0.01193 0.04135 -1.95168 D6 1.96709 -0.00041 -0.01366 0.00244 -0.01090 1.95619 D7 0.01725 -0.00244 -0.01947 -0.00919 -0.02623 -0.00898 D8 -1.99308 0.00319 0.03218 0.01194 0.04137 -1.95171 D9 1.96703 -0.00041 -0.01364 0.00244 -0.01087 1.95616 D10 -0.01725 0.00244 0.01947 0.00919 0.02623 0.00898 D11 1.99307 -0.00320 -0.03219 -0.01195 -0.04138 1.95169 D12 -1.96700 0.00041 0.01365 -0.00244 0.01088 -1.95612 Item Value Threshold Converged? Maximum Force 0.023043 0.000450 NO RMS Force 0.006715 0.000300 NO Maximum Displacement 0.115412 0.001800 NO RMS Displacement 0.049154 0.001200 NO Predicted change in Energy=-1.417942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.491606 0.187690 0.139656 2 13 0 -0.236715 2.442735 0.139421 3 17 0 -2.487100 2.437983 0.149495 4 17 0 -0.241181 0.192440 0.149798 5 17 0 -3.245182 -0.565758 2.039363 6 17 0 0.516835 3.196697 2.038910 7 35 0 -3.282188 -0.603358 -1.784176 8 35 0 0.553888 3.233277 -1.784622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.189007 0.000000 3 Cl 2.250319 2.250412 0.000000 4 Cl 2.250453 2.250324 3.175943 0.000000 5 Cl 2.178175 4.659580 3.628877 3.628959 0.000000 6 Cl 4.659614 2.178153 3.628933 3.628896 5.320604 7 Br 2.225288 4.717396 3.690665 3.690701 3.823903 8 Br 4.717360 2.225298 3.690652 3.690638 6.594578 6 7 8 6 Cl 0.000000 7 Br 6.594617 0.000000 8 Br 3.823886 5.425427 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.594501 0.425274 0.000048 2 13 0 -1.594506 0.425283 -0.000045 3 17 0 0.000017 0.435392 1.587957 4 17 0 -0.000047 0.435381 -1.587986 5 17 0 2.660273 2.324900 0.000019 6 17 0 -2.660332 2.324853 -0.000009 7 35 0 2.712736 -1.498644 -0.000021 8 35 0 -2.712691 -1.498675 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5430152 0.2565361 0.1983447 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1678.3460315215 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53240102 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014033316 -0.014048683 0.018606197 2 13 0.014039686 0.014051662 0.018595358 3 17 -0.009711782 0.009719537 0.000936891 4 17 0.009704118 -0.009718231 0.000939681 5 17 0.008233931 0.008232294 -0.018531970 6 17 -0.008232402 -0.008236181 -0.018525385 7 35 -0.000314966 -0.000315084 -0.001011094 8 35 0.000314730 0.000314686 -0.001009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.018606197 RMS 0.010840202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021859036 RMS 0.006128542 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 6 7 8 DE= -1.91D-03 DEPred=-1.42D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.9033D+00 5.1088D-01 Trust test= 1.35D+00 RLast= 1.70D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06633 0.08882 0.10157 0.11623 0.16068 Eigenvalues --- 0.18055 0.18055 0.18122 0.18122 0.19380 Eigenvalues --- 0.20360 0.21134 0.27921 2.46990 2.52476 Eigenvalues --- 2.58110 2.84101 2.90293 RFO step: Lambda=-8.06488007D-04 EMin= 6.63310426D-02 Quartic linear search produced a step of 0.44127. Iteration 1 RMS(Cart)= 0.03293851 RMS(Int)= 0.00067613 Iteration 2 RMS(Cart)= 0.00049097 RMS(Int)= 0.00037242 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25249 0.00792 0.00513 -0.00206 0.00307 4.25556 R2 4.25274 0.00791 0.00513 -0.00206 0.00306 4.25580 R3 4.11615 -0.02186 -0.00359 -0.01344 -0.01702 4.09913 R4 4.20519 0.00110 -0.00612 0.00713 0.00101 4.20620 R5 4.25266 0.00791 0.00513 -0.00206 0.00307 4.25573 R6 4.25250 0.00792 0.00513 -0.00206 0.00307 4.25557 R7 4.11611 -0.02185 -0.00359 -0.01343 -0.01702 4.09909 R8 4.20520 0.00110 -0.00611 0.00710 0.00099 4.20619 A1 1.56666 0.00342 -0.01128 0.01278 0.00113 1.56779 A2 1.92067 -0.00192 -0.01974 -0.00810 -0.02848 1.89220 A3 1.93903 -0.00019 0.00915 0.00007 0.00913 1.94816 A4 1.92065 -0.00192 -0.01974 -0.00811 -0.02849 1.89216 A5 1.93897 -0.00019 0.00914 0.00007 0.00912 1.94809 A6 2.10381 0.00126 0.02319 0.00491 0.02827 2.13207 A7 1.56668 0.00342 -0.01128 0.01278 0.00113 1.56781 A8 1.92067 -0.00192 -0.01975 -0.00811 -0.02850 1.89218 A9 1.93895 -0.00019 0.00915 0.00007 0.00914 1.94809 A10 1.92070 -0.00192 -0.01974 -0.00811 -0.02849 1.89221 A11 1.93900 -0.00019 0.00916 0.00007 0.00914 1.94814 A12 2.10380 0.00126 0.02318 0.00491 0.02826 2.13206 A13 1.57489 -0.00342 0.01132 -0.01279 -0.00133 1.57356 A14 1.57487 -0.00342 0.01132 -0.01279 -0.00133 1.57354 D1 0.00898 0.00057 0.01158 0.00173 0.01283 0.02181 D2 1.95165 -0.00043 -0.01825 -0.00311 -0.02072 1.93094 D3 -1.95614 -0.00062 0.00482 -0.00367 0.00097 -1.95516 D4 -0.00898 -0.00057 -0.01158 -0.00173 -0.01283 -0.02181 D5 -1.95168 0.00043 0.01825 0.00310 0.02070 -1.93097 D6 1.95619 0.00062 -0.00481 0.00367 -0.00096 1.95523 D7 -0.00898 -0.00057 -0.01158 -0.00173 -0.01283 -0.02181 D8 -1.95171 0.00043 0.01825 0.00311 0.02072 -1.93100 D9 1.95616 0.00062 -0.00480 0.00368 -0.00095 1.95521 D10 0.00898 0.00057 0.01158 0.00173 0.01283 0.02181 D11 1.95169 -0.00043 -0.01826 -0.00312 -0.02073 1.93096 D12 -1.95612 -0.00062 0.00480 -0.00368 0.00095 -1.95516 Item Value Threshold Converged? Maximum Force 0.021859 0.000450 NO RMS Force 0.006129 0.000300 NO Maximum Displacement 0.091317 0.001800 NO RMS Displacement 0.033022 0.001200 NO Predicted change in Energy=-6.087366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.491681 0.187625 0.128018 2 13 0 -0.236645 2.442798 0.127765 3 17 0 -2.488546 2.439438 0.152302 4 17 0 -0.239743 0.190986 0.152606 5 17 0 -3.196860 -0.517443 2.054384 6 17 0 0.468512 3.148377 2.053929 7 35 0 -3.289600 -0.610777 -1.790358 8 35 0 0.561315 3.240702 -1.790800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.189199 0.000000 3 Cl 2.251946 2.252037 0.000000 4 Cl 2.252075 2.251951 3.180039 0.000000 5 Cl 2.169167 4.608444 3.586470 3.586527 0.000000 6 Cl 4.608463 2.169147 3.586498 3.586477 5.183936 7 Br 2.225823 4.724833 3.703974 3.703993 3.846993 8 Br 4.724821 2.225822 3.703960 3.703956 6.559953 6 7 8 6 Cl 0.000000 7 Br 6.559969 0.000000 8 Br 3.846957 5.446415 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.594602 0.414419 0.000059 2 13 0 -1.594597 0.414420 -0.000051 3 17 0 0.000012 0.438987 1.590008 4 17 0 -0.000030 0.438977 -1.590031 5 17 0 2.591951 2.340706 0.000012 6 17 0 -2.591985 2.340663 -0.000007 7 35 0 2.723219 -1.504047 -0.000019 8 35 0 -2.723196 -1.504056 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5384521 0.2585872 0.1990202 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1679.5044165541 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53331117 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011997785 -0.012012887 0.018531108 2 13 0.012003290 0.012014925 0.018523977 3 17 -0.009532574 0.009538985 -0.000752838 4 17 0.009525471 -0.009538109 -0.000750102 5 17 0.006045611 0.006044535 -0.017467169 6 17 -0.006044268 -0.006047964 -0.017460891 7 35 -0.000216254 -0.000215728 -0.000311404 8 35 0.000216510 0.000216242 -0.000312681 ------------------------------------------------------------------- Cartesian Forces: Max 0.018531108 RMS 0.009967653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019442123 RMS 0.005563933 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -9.10D-04 DEPred=-6.09D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.9033D+00 2.7134D-01 Trust test= 1.50D+00 RLast= 9.04D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06761 0.08882 0.10309 0.11758 0.16124 Eigenvalues --- 0.17971 0.17971 0.18167 0.18167 0.18384 Eigenvalues --- 0.20411 0.20902 0.25585 1.75815 2.52738 Eigenvalues --- 2.58196 2.84089 2.90293 RFO step: Lambda=-6.60111502D-04 EMin= 6.76103156D-02 Quartic linear search produced a step of 0.97485. Iteration 1 RMS(Cart)= 0.03464823 RMS(Int)= 0.00047907 Iteration 2 RMS(Cart)= 0.00043281 RMS(Int)= 0.00011748 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25556 0.00785 0.00300 0.00117 0.00417 4.25973 R2 4.25580 0.00784 0.00299 0.00117 0.00415 4.25996 R3 4.09913 -0.01944 -0.01659 -0.01129 -0.02788 4.07125 R4 4.20620 0.00042 0.00098 -0.00206 -0.00107 4.20512 R5 4.25573 0.00785 0.00299 0.00117 0.00416 4.25989 R6 4.25557 0.00785 0.00300 0.00117 0.00417 4.25974 R7 4.09909 -0.01944 -0.01659 -0.01129 -0.02788 4.07122 R8 4.20619 0.00042 0.00096 -0.00202 -0.00105 4.20514 A1 1.56779 0.00319 0.00110 0.01120 0.01215 1.57995 A2 1.89220 0.00011 -0.02776 0.00165 -0.02626 1.86594 A3 1.94816 -0.00094 0.00890 -0.00385 0.00496 1.95313 A4 1.89216 0.00011 -0.02777 0.00165 -0.02628 1.86588 A5 1.94809 -0.00094 0.00889 -0.00385 0.00496 1.95305 A6 2.13207 -0.00049 0.02756 -0.00274 0.02493 2.15701 A7 1.56781 0.00319 0.00110 0.01120 0.01215 1.57996 A8 1.89218 0.00011 -0.02778 0.00165 -0.02629 1.86589 A9 1.94809 -0.00094 0.00891 -0.00385 0.00498 1.95307 A10 1.89221 0.00011 -0.02777 0.00165 -0.02628 1.86594 A11 1.94814 -0.00094 0.00891 -0.00385 0.00498 1.95312 A12 2.13206 -0.00049 0.02755 -0.00273 0.02493 2.15699 A13 1.57356 -0.00318 -0.00129 -0.01112 -0.01237 1.56119 A14 1.57354 -0.00318 -0.00129 -0.01112 -0.01237 1.56117 D1 0.02181 -0.00052 0.01251 -0.00392 0.00851 0.03032 D2 1.93094 0.00074 -0.02020 0.00196 -0.01803 1.91291 D3 -1.95516 -0.00072 0.00095 -0.00391 -0.00310 -1.95826 D4 -0.02181 0.00052 -0.01251 0.00392 -0.00851 -0.03032 D5 -1.93097 -0.00074 0.02018 -0.00196 0.01802 -1.91296 D6 1.95523 0.00072 -0.00094 0.00390 0.00310 1.95833 D7 -0.02181 0.00052 -0.01251 0.00392 -0.00851 -0.03033 D8 -1.93100 -0.00073 0.02020 -0.00195 0.01803 -1.91296 D9 1.95521 0.00072 -0.00092 0.00391 0.00312 1.95833 D10 0.02181 -0.00052 0.01251 -0.00392 0.00851 0.03032 D11 1.93096 0.00073 -0.02020 0.00195 -0.01804 1.91292 D12 -1.95516 -0.00072 0.00093 -0.00391 -0.00312 -1.95828 Item Value Threshold Converged? Maximum Force 0.019442 0.000450 NO RMS Force 0.005564 0.000300 NO Maximum Displacement 0.098089 0.001800 NO RMS Displacement 0.034653 0.001200 NO Predicted change in Energy=-6.401973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.485804 0.193508 0.120005 2 13 0 -0.242526 2.436910 0.119735 3 17 0 -2.496482 2.447380 0.153895 4 17 0 -0.231815 0.183043 0.154204 5 17 0 -3.144963 -0.465559 2.062331 6 17 0 0.416605 3.096480 2.061880 7 35 0 -3.290691 -0.611863 -1.791876 8 35 0 0.562427 3.241806 -1.792330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.172562 0.000000 3 Cl 2.254152 2.254239 0.000000 4 Cl 2.254272 2.254157 3.202490 0.000000 5 Cl 2.154411 4.541161 3.542297 3.542324 0.000000 6 Cl 4.541157 2.154394 3.542289 3.542287 5.037151 7 Br 2.225254 4.715992 3.711572 3.711579 3.859735 8 Br 4.716021 2.225264 3.711581 3.711583 6.507511 6 7 8 6 Cl 0.000000 7 Br 6.507480 0.000000 8 Br 3.859705 5.449521 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.586293 0.406336 0.000065 2 13 0 -1.586269 0.406347 -0.000055 3 17 0 0.000013 0.440525 1.601236 4 17 0 -0.000009 0.440518 -1.601253 5 17 0 2.518591 2.348579 0.000000 6 17 0 -2.518560 2.348575 0.000002 7 35 0 2.724748 -1.505646 -0.000014 8 35 0 -2.724773 -1.505617 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5352707 0.2617776 0.2008594 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1683.3035650688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53420713 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010043253 -0.010057629 0.017108029 2 13 0.010049367 0.010060416 0.017099875 3 17 -0.008431669 0.008436992 -0.002334012 4 17 0.008425683 -0.008436325 -0.002331623 5 17 0.003534743 0.003534385 -0.014658067 6 17 -0.003533367 -0.003536750 -0.014652623 7 35 -0.000279918 -0.000279050 -0.000116603 8 35 0.000278414 0.000277961 -0.000114976 ------------------------------------------------------------------- Cartesian Forces: Max 0.017108029 RMS 0.008574464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015377793 RMS 0.004753680 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.96D-04 DEPred=-6.40D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 1.9033D+00 2.6767D-01 Trust test= 1.40D+00 RLast= 8.92D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07584 0.08882 0.10756 0.11725 0.16085 Eigenvalues --- 0.17073 0.17995 0.17995 0.18294 0.18294 Eigenvalues --- 0.20416 0.20626 0.23154 1.23700 2.52362 Eigenvalues --- 2.58801 2.84075 2.90293 RFO step: Lambda=-6.12432481D-04 EMin= 7.58357896D-02 Quartic linear search produced a step of 0.70376. Iteration 1 RMS(Cart)= 0.02145761 RMS(Int)= 0.00012203 Iteration 2 RMS(Cart)= 0.00012687 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25973 0.00761 0.00293 0.00404 0.00697 4.26671 R2 4.25996 0.00759 0.00292 0.00404 0.00696 4.26691 R3 4.07125 -0.01538 -0.01962 -0.00887 -0.02849 4.04275 R4 4.20512 0.00030 -0.00076 0.00500 0.00424 4.20937 R5 4.25989 0.00760 0.00293 0.00404 0.00697 4.26686 R6 4.25974 0.00760 0.00293 0.00404 0.00697 4.26671 R7 4.07122 -0.01537 -0.01962 -0.00887 -0.02849 4.04273 R8 4.20514 0.00030 -0.00074 0.00495 0.00421 4.20935 A1 1.57995 0.00149 0.00855 0.00610 0.01463 1.59458 A2 1.86594 0.00224 -0.01848 0.00677 -0.01168 1.85426 A3 1.95313 -0.00133 0.00349 -0.00494 -0.00148 1.95165 A4 1.86588 0.00224 -0.01849 0.00678 -0.01169 1.85419 A5 1.95305 -0.00133 0.00349 -0.00493 -0.00147 1.95158 A6 2.15701 -0.00208 0.01755 -0.00576 0.01181 2.16882 A7 1.57996 0.00148 0.00855 0.00610 0.01463 1.59459 A8 1.86589 0.00224 -0.01850 0.00677 -0.01170 1.85419 A9 1.95307 -0.00133 0.00350 -0.00494 -0.00146 1.95161 A10 1.86594 0.00224 -0.01849 0.00677 -0.01169 1.85424 A11 1.95312 -0.00133 0.00351 -0.00494 -0.00147 1.95166 A12 2.15699 -0.00208 0.01754 -0.00575 0.01181 2.16880 A13 1.56119 -0.00144 -0.00871 -0.00590 -0.01461 1.54657 A14 1.56117 -0.00144 -0.00871 -0.00590 -0.01461 1.54656 D1 0.03032 -0.00154 0.00599 -0.00655 -0.00051 0.02981 D2 1.91291 0.00154 -0.01269 0.00327 -0.00943 1.90347 D3 -1.95826 -0.00049 -0.00218 -0.00292 -0.00514 -1.96340 D4 -0.03032 0.00154 -0.00599 0.00655 0.00051 -0.02982 D5 -1.91296 -0.00154 0.01268 -0.00326 0.00943 -1.90353 D6 1.95833 0.00049 0.00218 0.00292 0.00513 1.96346 D7 -0.03033 0.00154 -0.00599 0.00655 0.00051 -0.02982 D8 -1.91296 -0.00154 0.01269 -0.00326 0.00944 -1.90352 D9 1.95833 0.00049 0.00220 0.00292 0.00515 1.96348 D10 0.03032 -0.00154 0.00599 -0.00655 -0.00051 0.02981 D11 1.91292 0.00154 -0.01270 0.00327 -0.00945 1.90347 D12 -1.95828 -0.00049 -0.00219 -0.00292 -0.00515 -1.96344 Item Value Threshold Converged? Maximum Force 0.015378 0.000450 NO RMS Force 0.004754 0.000300 NO Maximum Displacement 0.058183 0.001800 NO RMS Displacement 0.021458 0.001200 NO Predicted change in Energy=-4.999379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.479320 0.199991 0.120008 2 13 0 -0.249008 2.430428 0.119724 3 17 0 -2.506522 2.457424 0.153362 4 17 0 -0.221778 0.173001 0.153676 5 17 0 -3.114176 -0.434785 2.061853 6 17 0 0.385816 3.065700 2.061402 7 35 0 -3.288500 -0.609662 -1.790868 8 35 0 0.560240 3.239609 -1.791313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.154226 0.000000 3 Cl 2.257843 2.257925 0.000000 4 Cl 2.257954 2.257847 3.230889 0.000000 5 Cl 2.139333 4.493384 3.518018 3.518027 0.000000 6 Cl 4.493362 2.139319 3.517988 3.517997 4.950085 7 Br 2.227500 4.704362 3.714638 3.714646 3.860626 8 Br 4.704397 2.227492 3.714647 3.714649 6.469111 6 7 8 6 Cl 0.000000 7 Br 6.469071 0.000000 8 Br 3.860581 5.443316 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.577125 0.406116 0.000064 2 13 0 -1.577101 0.406114 -0.000054 3 17 0 0.000010 0.439769 1.615438 4 17 0 -0.000005 0.439766 -1.615451 5 17 0 2.475064 2.347881 -0.000011 6 17 0 -2.475021 2.347873 0.000013 7 35 0 2.721642 -1.504862 -0.000009 8 35 0 -2.721674 -1.504821 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338380 0.2639985 0.2024766 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1686.1757507738 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53496202 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008825699 -0.008838986 0.013825766 2 13 0.008829447 0.008839572 0.013823235 3 17 -0.006791909 0.006796136 -0.003092636 4 17 0.006786570 -0.006796088 -0.003090752 5 17 0.001741508 0.001741611 -0.011231843 6 17 -0.001740160 -0.001743011 -0.011227034 7 35 -0.000076579 -0.000075598 0.000498112 8 35 0.000076824 0.000076365 0.000495152 ------------------------------------------------------------------- Cartesian Forces: Max 0.013825766 RMS 0.006960843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011228565 RMS 0.003998860 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -7.55D-04 DEPred=-5.00D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 1.9033D+00 1.8987D-01 Trust test= 1.51D+00 RLast= 6.33D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07724 0.08882 0.10342 0.12282 0.15802 Eigenvalues --- 0.16009 0.18082 0.18082 0.18417 0.18417 Eigenvalues --- 0.20387 0.20736 0.22181 0.73508 2.51753 Eigenvalues --- 2.59535 2.84076 2.90293 RFO step: Lambda=-6.87098502D-04 EMin= 7.72406626D-02 Quartic linear search produced a step of 1.09536. Iteration 1 RMS(Cart)= 0.01673486 RMS(Int)= 0.00009171 Iteration 2 RMS(Cart)= 0.00010775 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26671 0.00696 0.00764 0.00704 0.01468 4.28138 R2 4.26691 0.00695 0.00762 0.00703 0.01466 4.28157 R3 4.04275 -0.01123 -0.03121 -0.00652 -0.03773 4.00503 R4 4.20937 -0.00037 0.00465 -0.00145 0.00320 4.21256 R5 4.26686 0.00695 0.00763 0.00704 0.01467 4.28153 R6 4.26671 0.00696 0.00764 0.00704 0.01468 4.28139 R7 4.04273 -0.01122 -0.03120 -0.00651 -0.03772 4.00501 R8 4.20935 -0.00037 0.00461 -0.00138 0.00323 4.21258 A1 1.59458 -0.00053 0.01602 0.00174 0.01776 1.61234 A2 1.85426 0.00338 -0.01279 0.01155 -0.00121 1.85305 A3 1.95165 -0.00126 -0.00162 -0.00589 -0.00749 1.94416 A4 1.85419 0.00338 -0.01280 0.01156 -0.00121 1.85298 A5 1.95158 -0.00126 -0.00161 -0.00588 -0.00747 1.94411 A6 2.16882 -0.00281 0.01294 -0.00905 0.00386 2.17269 A7 1.59459 -0.00053 0.01602 0.00174 0.01776 1.61234 A8 1.85419 0.00338 -0.01281 0.01156 -0.00122 1.85297 A9 1.95161 -0.00126 -0.00160 -0.00588 -0.00746 1.94414 A10 1.85424 0.00338 -0.01281 0.01155 -0.00122 1.85302 A11 1.95166 -0.00126 -0.00161 -0.00589 -0.00747 1.94419 A12 2.16880 -0.00281 0.01294 -0.00905 0.00387 2.17267 A13 1.54657 0.00059 -0.01601 -0.00147 -0.01752 1.52906 A14 1.54656 0.00059 -0.01600 -0.00147 -0.01751 1.52905 D1 0.02981 -0.00204 -0.00056 -0.00925 -0.00980 0.02002 D2 1.90347 0.00174 -0.01033 0.00475 -0.00562 1.89785 D3 -1.96340 -0.00016 -0.00563 -0.00237 -0.00798 -1.97138 D4 -0.02982 0.00204 0.00056 0.00925 0.00980 -0.02002 D5 -1.90353 -0.00174 0.01033 -0.00474 0.00562 -1.89791 D6 1.96346 0.00016 0.00562 0.00236 0.00796 1.97142 D7 -0.02982 0.00204 0.00056 0.00925 0.00980 -0.02002 D8 -1.90352 -0.00174 0.01034 -0.00474 0.00564 -1.89789 D9 1.96348 0.00016 0.00564 0.00236 0.00797 1.97146 D10 0.02981 -0.00204 -0.00056 -0.00925 -0.00980 0.02002 D11 1.90347 0.00174 -0.01035 0.00475 -0.00564 1.89783 D12 -1.96344 -0.00016 -0.00564 -0.00237 -0.00798 -1.97142 Item Value Threshold Converged? Maximum Force 0.011229 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.035121 0.001800 NO RMS Displacement 0.016807 0.001200 NO Predicted change in Energy=-6.381558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.473066 0.206236 0.126377 2 13 0 -0.255260 2.424183 0.126082 3 17 0 -2.520346 2.471243 0.148729 4 17 0 -0.207959 0.159178 0.149050 5 17 0 -3.095602 -0.416223 2.054256 6 17 0 0.367231 3.047124 2.053811 7 35 0 -3.283999 -0.605142 -1.784998 8 35 0 0.555752 3.235107 -1.785462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.136551 0.000000 3 Cl 2.265611 2.265688 0.000000 4 Cl 2.265709 2.265615 3.269981 0.000000 5 Cl 2.119369 4.455705 3.507053 3.507047 0.000000 6 Cl 4.455663 2.119361 3.507004 3.507019 4.897549 7 Br 2.229192 4.690660 3.713032 3.713051 3.848513 8 Br 4.690728 2.229201 3.713079 3.713075 6.434908 6 7 8 6 Cl 0.000000 7 Br 6.434825 0.000000 8 Br 3.848492 5.430580 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.568294 0.411495 0.000054 2 13 0 -1.568258 0.411509 -0.000047 3 17 0 0.000021 0.434160 1.634985 4 17 0 0.000002 0.434164 -1.634996 5 17 0 2.448828 2.339288 -0.000023 6 17 0 -2.448721 2.339325 0.000027 7 35 0 2.715251 -1.499993 -0.000002 8 35 0 -2.715328 -1.499921 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342779 0.2656034 0.2042138 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1688.9939179988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53587293 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007021193 -0.007032343 0.008612916 2 13 0.007025364 0.007033817 0.008608185 3 17 -0.004159538 0.004163599 -0.003167927 4 17 0.004155855 -0.004163507 -0.003166851 5 17 0.000029374 0.000029787 -0.006187938 6 17 -0.000027993 -0.000029852 -0.006184693 7 35 0.000011409 0.000012102 0.000742228 8 35 -0.000013278 -0.000013602 0.000744080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612916 RMS 0.004622509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005646221 RMS 0.003089164 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -9.11D-04 DEPred=-6.38D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 1.9033D+00 2.3230D-01 Trust test= 1.43D+00 RLast= 7.74D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07487 0.08740 0.08882 0.11936 0.15268 Eigenvalues --- 0.15908 0.18223 0.18223 0.18541 0.18542 Eigenvalues --- 0.20332 0.20976 0.23532 0.50843 2.50991 Eigenvalues --- 2.60462 2.84091 2.90293 RFO step: Lambda=-6.63253407D-04 EMin= 7.48662510D-02 Quartic linear search produced a step of 0.77699. Iteration 1 RMS(Cart)= 0.01311046 RMS(Int)= 0.00014492 Iteration 2 RMS(Cart)= 0.00021895 RMS(Int)= 0.00006372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28138 0.00553 0.01141 0.00814 0.01954 4.30093 R2 4.28157 0.00552 0.01139 0.00813 0.01952 4.30109 R3 4.00503 -0.00565 -0.02931 -0.00037 -0.02968 3.97534 R4 4.21256 -0.00064 0.00248 0.00130 0.00379 4.21635 R5 4.28153 0.00552 0.01140 0.00814 0.01953 4.30106 R6 4.28139 0.00553 0.01141 0.00814 0.01954 4.30093 R7 4.00501 -0.00564 -0.02931 -0.00037 -0.02967 3.97534 R8 4.21258 -0.00065 0.00251 0.00123 0.00374 4.21632 A1 1.61234 -0.00296 0.01380 -0.00439 0.00929 1.62162 A2 1.85305 0.00378 -0.00094 0.01489 0.01386 1.86690 A3 1.94416 -0.00076 -0.00582 -0.00531 -0.01110 1.93306 A4 1.85298 0.00378 -0.00094 0.01490 0.01387 1.86685 A5 1.94411 -0.00076 -0.00580 -0.00530 -0.01108 1.93303 A6 2.17269 -0.00289 0.00300 -0.01175 -0.00874 2.16394 A7 1.61234 -0.00296 0.01380 -0.00440 0.00929 1.62163 A8 1.85297 0.00378 -0.00095 0.01490 0.01386 1.86683 A9 1.94414 -0.00076 -0.00580 -0.00531 -0.01108 1.93306 A10 1.85302 0.00378 -0.00095 0.01489 0.01385 1.86688 A11 1.94419 -0.00076 -0.00581 -0.00531 -0.01109 1.93309 A12 2.17267 -0.00289 0.00301 -0.01175 -0.00874 2.16393 A13 1.52906 0.00300 -0.01361 0.00460 -0.00909 1.51997 A14 1.52905 0.00300 -0.01361 0.00460 -0.00909 1.51996 D1 0.02002 -0.00209 -0.00761 -0.01019 -0.01790 0.00212 D2 1.89785 0.00145 -0.00437 0.00607 0.00179 1.89963 D3 -1.97138 0.00023 -0.00620 -0.00125 -0.00743 -1.97881 D4 -0.02002 0.00209 0.00761 0.01019 0.01790 -0.00212 D5 -1.89791 -0.00145 0.00437 -0.00606 -0.00178 -1.89968 D6 1.97142 -0.00023 0.00618 0.00124 0.00741 1.97883 D7 -0.02002 0.00209 0.00761 0.01019 0.01790 -0.00212 D8 -1.89789 -0.00145 0.00438 -0.00607 -0.00177 -1.89966 D9 1.97146 -0.00023 0.00620 0.00123 0.00742 1.97887 D10 0.02002 -0.00209 -0.00761 -0.01019 -0.01790 0.00212 D11 1.89783 0.00145 -0.00438 0.00608 0.00178 1.89961 D12 -1.97142 0.00023 -0.00620 -0.00124 -0.00743 -1.97885 Item Value Threshold Converged? Maximum Force 0.005646 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.022384 0.001800 NO RMS Displacement 0.013029 0.001200 NO Predicted change in Energy=-5.577840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.472826 0.206461 0.138222 2 13 0 -0.255493 2.423962 0.137920 3 17 0 -2.530784 2.481676 0.140319 4 17 0 -0.197519 0.148746 0.140646 5 17 0 -3.104814 -0.425440 2.042607 6 17 0 0.376444 3.056339 2.042160 7 35 0 -3.282239 -0.603365 -1.776788 8 35 0 0.553982 3.233326 -1.777240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.135901 0.000000 3 Cl 2.275954 2.276024 0.000000 4 Cl 2.276039 2.275956 3.299497 0.000000 5 Cl 2.103661 4.457079 3.521297 3.521293 0.000000 6 Cl 4.457031 2.103658 3.521252 3.521263 4.923611 7 Br 2.231195 4.689564 3.709105 3.709140 3.827651 8 Br 4.689613 2.231179 3.709150 3.709134 6.431531 6 7 8 6 Cl 0.000000 7 Br 6.431467 0.000000 8 Br 3.827619 5.425569 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.567962 0.422121 0.000038 2 13 0 -1.567939 0.422115 -0.000036 3 17 0 0.000023 0.424525 1.649744 4 17 0 -0.000010 0.424534 -1.649754 5 17 0 2.461846 2.326422 -0.000028 6 17 0 -2.461764 2.326440 0.000036 7 35 0 2.712757 -1.492997 0.000001 8 35 0 -2.712812 -1.492937 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366619 0.2648151 0.2046537 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1688.8246412468 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53666680 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005150833 -0.005159712 0.003240548 2 13 0.005151663 0.005158295 0.003243321 3 17 -0.001535910 0.001539898 -0.002204386 4 17 0.001533076 -0.001540155 -0.002204106 5 17 -0.000716303 -0.000715921 -0.001920537 6 17 0.000717348 0.000716516 -0.001918599 7 35 0.000117927 0.000118110 0.000883981 8 35 -0.000116969 -0.000117031 0.000879779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159712 RMS 0.002561945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283411 RMS 0.002319755 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -7.94D-04 DEPred=-5.58D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.9033D+00 2.4338D-01 Trust test= 1.42D+00 RLast= 8.11D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07106 0.07319 0.08882 0.11825 0.14539 Eigenvalues --- 0.15846 0.18339 0.18339 0.18575 0.18576 Eigenvalues --- 0.20284 0.20938 0.24858 0.39486 2.50648 Eigenvalues --- 2.61051 2.84104 2.90293 RFO step: Lambda=-4.64276254D-04 EMin= 7.10618532D-02 Quartic linear search produced a step of 0.78772. Iteration 1 RMS(Cart)= 0.02183521 RMS(Int)= 0.00019461 Iteration 2 RMS(Cart)= 0.00018320 RMS(Int)= 0.00008966 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30093 0.00359 0.01540 0.00615 0.02155 4.32248 R2 4.30109 0.00359 0.01538 0.00615 0.02153 4.32262 R3 3.97534 -0.00131 -0.02338 0.00707 -0.01631 3.95904 R4 4.21635 -0.00084 0.00298 -0.00247 0.00052 4.21686 R5 4.30106 0.00359 0.01539 0.00615 0.02154 4.32260 R6 4.30093 0.00359 0.01539 0.00615 0.02155 4.32248 R7 3.97534 -0.00131 -0.02338 0.00707 -0.01630 3.95904 R8 4.21632 -0.00084 0.00294 -0.00238 0.00057 4.21688 A1 1.62162 -0.00428 0.00732 -0.01155 -0.00445 1.61718 A2 1.86690 0.00292 0.01092 0.01030 0.02110 1.88800 A3 1.93306 -0.00001 -0.00874 -0.00104 -0.00981 1.92324 A4 1.86685 0.00292 0.01092 0.01030 0.02111 1.88796 A5 1.93303 -0.00001 -0.00873 -0.00104 -0.00980 1.92323 A6 2.16394 -0.00205 -0.00689 -0.00765 -0.01448 2.14946 A7 1.62163 -0.00428 0.00731 -0.01155 -0.00445 1.61718 A8 1.86683 0.00292 0.01092 0.01031 0.02111 1.88794 A9 1.93306 -0.00001 -0.00873 -0.00104 -0.00981 1.92325 A10 1.86688 0.00292 0.01091 0.01030 0.02110 1.88798 A11 1.93309 -0.00001 -0.00874 -0.00105 -0.00982 1.92327 A12 2.16393 -0.00205 -0.00688 -0.00765 -0.01447 2.14946 A13 1.51997 0.00428 -0.00716 0.01156 0.00429 1.52426 A14 1.51996 0.00428 -0.00716 0.01156 0.00430 1.52426 D1 0.00212 -0.00144 -0.01410 -0.00562 -0.01979 -0.01766 D2 1.89963 0.00065 0.00141 0.00297 0.00450 1.90414 D3 -1.97881 0.00044 -0.00585 0.00077 -0.00514 -1.98395 D4 -0.00212 0.00144 0.01410 0.00562 0.01979 0.01766 D5 -1.89968 -0.00065 -0.00140 -0.00296 -0.00449 -1.90417 D6 1.97883 -0.00044 0.00584 -0.00077 0.00513 1.98396 D7 -0.00212 0.00144 0.01410 0.00562 0.01979 0.01766 D8 -1.89966 -0.00065 -0.00139 -0.00297 -0.00449 -1.90415 D9 1.97887 -0.00044 0.00584 -0.00078 0.00513 1.98400 D10 0.00212 -0.00144 -0.01410 -0.00562 -0.01979 -0.01766 D11 1.89961 0.00065 0.00140 0.00297 0.00450 1.90411 D12 -1.97885 0.00044 -0.00585 0.00078 -0.00513 -1.98398 Item Value Threshold Converged? Maximum Force 0.004283 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.053250 0.001800 NO RMS Displacement 0.021722 0.001200 NO Predicted change in Energy=-4.279010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.480885 0.198387 0.150452 2 13 0 -0.247430 2.432039 0.150154 3 17 0 -2.534150 2.485031 0.129957 4 17 0 -0.194155 0.145386 0.130286 5 17 0 -3.132993 -0.453617 2.031623 6 17 0 0.404618 3.084511 2.031183 7 35 0 -3.287000 -0.608118 -1.767667 8 35 0 0.558745 3.238086 -1.768143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.158722 0.000000 3 Cl 2.287357 2.287423 0.000000 4 Cl 2.287433 2.287359 3.309005 0.000000 5 Cl 2.095031 4.493707 3.551140 3.551148 0.000000 6 Cl 4.493661 2.095031 3.551111 3.551111 5.003303 7 Br 2.231468 4.707396 3.706121 3.706168 3.805548 8 Br 4.707455 2.231478 3.706194 3.706169 6.457230 6 7 8 6 Cl 0.000000 7 Br 6.457152 0.000000 8 Br 3.805551 5.439030 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.579374 0.432941 0.000025 2 13 0 -1.579348 0.432954 -0.000026 3 17 0 0.000034 0.412760 1.654497 4 17 0 -0.000014 0.412771 -1.654508 5 17 0 2.501705 2.314021 -0.000026 6 17 0 -2.501598 2.314074 0.000037 7 35 0 2.719479 -1.485291 0.000002 8 35 0 -2.719551 -1.485231 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5405185 0.2617105 0.2035227 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1685.6608860380 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53724830 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002981686 -0.002988560 -0.000357237 2 13 0.002983986 0.002989050 -0.000358970 3 17 0.000390694 -0.000385664 -0.000766697 4 17 -0.000392167 0.000386077 -0.000766976 5 17 -0.000638040 -0.000637851 0.000522609 6 17 0.000638801 0.000638682 0.000522891 7 35 0.000069910 0.000069582 0.000600887 8 35 -0.000071497 -0.000071317 0.000603493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989050 RMS 0.001300945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899327 RMS 0.001575988 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -5.82D-04 DEPred=-4.28D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 1.9033D+00 2.4745D-01 Trust test= 1.36D+00 RLast= 8.25D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06637 0.07418 0.08882 0.11763 0.14083 Eigenvalues --- 0.15856 0.18369 0.18369 0.18497 0.18497 Eigenvalues --- 0.20273 0.20880 0.24593 0.30822 2.51047 Eigenvalues --- 2.61074 2.84094 2.90293 RFO step: Lambda=-2.35822369D-04 EMin= 6.63718388D-02 Quartic linear search produced a step of 0.60881. Iteration 1 RMS(Cart)= 0.02134049 RMS(Int)= 0.00010348 Iteration 2 RMS(Cart)= 0.00009737 RMS(Int)= 0.00004715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32248 0.00154 0.01312 0.00130 0.01442 4.33690 R2 4.32262 0.00154 0.01311 0.00131 0.01441 4.33704 R3 3.95904 0.00087 -0.00993 0.00893 -0.00100 3.95804 R4 4.21686 -0.00057 0.00031 -0.00139 -0.00107 4.21579 R5 4.32260 0.00154 0.01311 0.00130 0.01442 4.33702 R6 4.32248 0.00154 0.01312 0.00130 0.01442 4.33690 R7 3.95904 0.00087 -0.00992 0.00893 -0.00100 3.95804 R8 4.21688 -0.00057 0.00034 -0.00147 -0.00113 4.21576 A1 1.61718 -0.00390 -0.00271 -0.01184 -0.01466 1.60251 A2 1.88800 0.00138 0.01285 0.00255 0.01541 1.90341 A3 1.92324 0.00058 -0.00598 0.00279 -0.00324 1.92000 A4 1.88796 0.00138 0.01285 0.00256 0.01542 1.90338 A5 1.92323 0.00058 -0.00597 0.00278 -0.00324 1.91999 A6 2.14946 -0.00084 -0.00882 -0.00159 -0.01038 2.13908 A7 1.61718 -0.00390 -0.00271 -0.01184 -0.01466 1.60252 A8 1.88794 0.00138 0.01285 0.00256 0.01542 1.90336 A9 1.92325 0.00058 -0.00597 0.00278 -0.00325 1.92001 A10 1.88798 0.00138 0.01285 0.00256 0.01541 1.90339 A11 1.92327 0.00058 -0.00598 0.00278 -0.00325 1.92002 A12 2.14946 -0.00084 -0.00881 -0.00159 -0.01037 2.13908 A13 1.52426 0.00389 0.00261 0.01184 0.01438 1.53865 A14 1.52426 0.00389 0.00262 0.01184 0.01439 1.53864 D1 -0.01766 -0.00049 -0.01205 0.00023 -0.01177 -0.02943 D2 1.90414 -0.00021 0.00274 -0.00095 0.00180 1.90594 D3 -1.98395 0.00039 -0.00313 0.00159 -0.00160 -1.98555 D4 0.01766 0.00049 0.01205 -0.00023 0.01177 0.02943 D5 -1.90417 0.00021 -0.00273 0.00095 -0.00179 -1.90597 D6 1.98396 -0.00039 0.00312 -0.00159 0.00160 1.98556 D7 0.01766 0.00049 0.01205 -0.00023 0.01177 0.02943 D8 -1.90415 0.00021 -0.00273 0.00095 -0.00180 -1.90595 D9 1.98400 -0.00039 0.00312 -0.00160 0.00159 1.98558 D10 -0.01766 -0.00049 -0.01205 0.00023 -0.01177 -0.02943 D11 1.90411 -0.00021 0.00274 -0.00094 0.00181 1.90592 D12 -1.98398 0.00039 -0.00313 0.00160 -0.00159 -1.98557 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.051273 0.001800 NO RMS Displacement 0.021361 0.001200 NO Predicted change in Energy=-2.119492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.493019 0.186246 0.156801 2 13 0 -0.235292 2.444186 0.156507 3 17 0 -2.529805 2.480687 0.122731 4 17 0 -0.198497 0.149733 0.123057 5 17 0 -3.160114 -0.480732 2.026844 6 17 0 0.431751 3.111636 2.026402 7 35 0 -3.297515 -0.618638 -1.762020 8 35 0 0.569241 3.248587 -1.762477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.193059 0.000000 3 Cl 2.294989 2.295052 0.000000 4 Cl 2.295061 2.294991 3.296718 0.000000 5 Cl 2.094502 4.539591 3.576722 3.576740 0.000000 6 Cl 4.539559 2.094504 3.576713 3.576703 5.080020 7 Br 2.230902 4.736965 3.707759 3.707805 3.793862 8 Br 4.736982 2.230883 3.707799 3.707770 6.494218 6 7 8 6 Cl 0.000000 7 Br 6.494190 0.000000 8 Br 3.793846 5.468751 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.596532 0.438372 0.000020 2 13 0 -1.596527 0.438361 -0.000022 3 17 0 0.000026 0.404602 1.648354 4 17 0 -0.000026 0.404611 -1.648364 5 17 0 2.540029 2.308332 -0.000020 6 17 0 -2.539991 2.308339 0.000029 7 35 0 2.734365 -1.480549 -0.000001 8 35 0 -2.734386 -1.480523 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5438228 0.2579910 0.2014942 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1681.2328239301 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53753011 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001380529 -0.001386325 -0.001140712 2 13 0.001379988 0.001384237 -0.001135403 3 17 0.000876399 -0.000871661 0.000170091 4 17 -0.000877985 0.000871762 0.000169722 5 17 -0.000094031 -0.000094015 0.000647136 6 17 0.000094396 0.000094444 0.000647160 7 35 0.000014224 0.000013757 0.000323320 8 35 -0.000012461 -0.000012200 0.000318686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386325 RMS 0.000775536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265634 RMS 0.000860338 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -2.82D-04 DEPred=-2.12D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 1.9033D+00 1.7659D-01 Trust test= 1.33D+00 RLast= 5.89D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06253 0.08882 0.08972 0.11731 0.13876 Eigenvalues --- 0.15930 0.18299 0.18299 0.18359 0.18359 Eigenvalues --- 0.19397 0.20303 0.21673 0.25092 2.51950 Eigenvalues --- 2.60593 2.84077 2.90293 RFO step: Lambda=-7.97445368D-05 EMin= 6.25302294D-02 Quartic linear search produced a step of 0.48307. Iteration 1 RMS(Cart)= 0.01210728 RMS(Int)= 0.00003879 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33690 0.00028 0.00697 -0.00149 0.00548 4.34238 R2 4.33704 0.00027 0.00696 -0.00149 0.00547 4.34251 R3 3.95804 0.00064 -0.00048 0.00372 0.00323 3.96127 R4 4.21579 -0.00029 -0.00052 -0.00166 -0.00218 4.21361 R5 4.33702 0.00027 0.00696 -0.00149 0.00547 4.34249 R6 4.33690 0.00028 0.00697 -0.00149 0.00548 4.34238 R7 3.95804 0.00064 -0.00048 0.00372 0.00324 3.96127 R8 4.21576 -0.00028 -0.00054 -0.00157 -0.00211 4.21364 A1 1.60251 -0.00226 -0.00708 -0.00629 -0.01339 1.58912 A2 1.90341 0.00015 0.00744 -0.00360 0.00387 1.90728 A3 1.92000 0.00069 -0.00157 0.00383 0.00224 1.92225 A4 1.90338 0.00015 0.00745 -0.00360 0.00387 1.90725 A5 1.91999 0.00068 -0.00156 0.00382 0.00224 1.92223 A6 2.13908 -0.00002 -0.00501 0.00316 -0.00186 2.13723 A7 1.60252 -0.00226 -0.00708 -0.00629 -0.01339 1.58912 A8 1.90336 0.00015 0.00745 -0.00360 0.00387 1.90724 A9 1.92001 0.00068 -0.00157 0.00382 0.00224 1.92224 A10 1.90339 0.00015 0.00745 -0.00360 0.00387 1.90726 A11 1.92002 0.00069 -0.00157 0.00383 0.00224 1.92226 A12 2.13908 -0.00002 -0.00501 0.00316 -0.00186 2.13723 A13 1.53865 0.00227 0.00695 0.00638 0.01331 1.55196 A14 1.53864 0.00227 0.00695 0.00638 0.01331 1.55196 D1 -0.02943 0.00012 -0.00568 0.00310 -0.00255 -0.03199 D2 1.90594 -0.00056 0.00087 -0.00375 -0.00290 1.90303 D3 -1.98555 0.00017 -0.00077 0.00083 0.00005 -1.98550 D4 0.02943 -0.00012 0.00569 -0.00310 0.00255 0.03199 D5 -1.90597 0.00056 -0.00087 0.00375 0.00291 -1.90306 D6 1.98556 -0.00017 0.00077 -0.00083 -0.00005 1.98551 D7 0.02943 -0.00012 0.00569 -0.00310 0.00255 0.03199 D8 -1.90595 0.00056 -0.00087 0.00375 0.00290 -1.90304 D9 1.98558 -0.00017 0.00077 -0.00083 -0.00005 1.98553 D10 -0.02943 0.00012 -0.00568 0.00310 -0.00255 -0.03199 D11 1.90592 -0.00056 0.00087 -0.00375 -0.00290 1.90302 D12 -1.98557 0.00017 -0.00077 0.00083 0.00006 -1.98551 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.019841 0.001800 NO RMS Displacement 0.012117 0.001200 NO Predicted change in Energy=-7.226507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.502190 0.177074 0.156695 2 13 0 -0.226124 2.453355 0.156410 3 17 0 -2.523681 2.474562 0.119643 4 17 0 -0.204625 0.155856 0.119966 5 17 0 -3.170614 -0.491226 2.027711 6 17 0 0.442250 3.122128 2.027276 7 35 0 -3.307987 -0.629120 -1.759686 8 35 0 0.579722 3.259076 -1.760169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218996 0.000000 3 Cl 2.297887 2.297949 0.000000 4 Cl 2.297957 2.297889 3.279392 0.000000 5 Cl 2.096214 4.565342 3.585406 3.585428 0.000000 6 Cl 4.565319 2.096216 3.585408 3.585393 5.109707 7 Br 2.229747 4.761402 3.712122 3.712160 3.792395 8 Br 4.761438 2.229765 3.712179 3.712154 6.517501 6 7 8 6 Cl 0.000000 7 Br 6.517454 0.000000 8 Br 3.792413 5.498396 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.609506 0.437743 0.000022 2 13 0 -1.609490 0.437758 -0.000023 3 17 0 0.000029 0.401000 1.639692 4 17 0 -0.000018 0.401005 -1.639700 5 17 0 2.554886 2.308670 -0.000014 6 17 0 -2.554821 2.308712 0.000020 7 35 0 2.749176 -1.478744 -0.000003 8 35 0 -2.749219 -1.478715 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5455549 0.2555941 0.1999474 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1678.2902651735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53762231 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000424914 -0.000430343 -0.000486247 2 13 0.000427534 0.000431517 -0.000489184 3 17 0.000481906 -0.000476883 0.000296430 4 17 -0.000482812 0.000477591 0.000296238 5 17 0.000197810 0.000197787 0.000092617 6 17 -0.000197518 -0.000197532 0.000092144 7 35 -0.000054047 -0.000054371 0.000096782 8 35 0.000052042 0.000052233 0.000101219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489184 RMS 0.000323473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730253 RMS 0.000345283 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= -9.22D-05 DEPred=-7.23D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.9033D+00 9.5337D-02 Trust test= 1.28D+00 RLast= 3.18D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05963 0.08882 0.09507 0.12104 0.12400 Eigenvalues --- 0.14955 0.16015 0.18199 0.18199 0.18252 Eigenvalues --- 0.18253 0.20346 0.21192 0.25380 2.52735 Eigenvalues --- 2.60068 2.84073 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.15477055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35629 -0.35629 Iteration 1 RMS(Cart)= 0.00566736 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34238 -0.00010 0.00195 -0.00133 0.00062 4.34299 R2 4.34251 -0.00011 0.00195 -0.00133 0.00062 4.34312 R3 3.96127 -0.00004 0.00115 -0.00043 0.00073 3.96200 R4 4.21361 -0.00004 -0.00078 -0.00034 -0.00112 4.21249 R5 4.34249 -0.00011 0.00195 -0.00133 0.00062 4.34311 R6 4.34238 -0.00010 0.00195 -0.00133 0.00062 4.34300 R7 3.96127 -0.00004 0.00115 -0.00043 0.00073 3.96200 R8 4.21364 -0.00005 -0.00075 -0.00044 -0.00119 4.21245 A1 1.58912 -0.00072 -0.00477 -0.00106 -0.00584 1.58328 A2 1.90728 -0.00027 0.00138 -0.00396 -0.00259 1.90468 A3 1.92225 0.00043 0.00080 0.00234 0.00314 1.92539 A4 1.90725 -0.00027 0.00138 -0.00396 -0.00259 1.90465 A5 1.92223 0.00043 0.00080 0.00233 0.00313 1.92537 A6 2.13723 0.00015 -0.00066 0.00305 0.00239 2.13961 A7 1.58912 -0.00072 -0.00477 -0.00106 -0.00584 1.58329 A8 1.90724 -0.00027 0.00138 -0.00396 -0.00259 1.90465 A9 1.92224 0.00043 0.00080 0.00233 0.00313 1.92537 A10 1.90726 -0.00027 0.00138 -0.00396 -0.00259 1.90468 A11 1.92226 0.00043 0.00080 0.00234 0.00313 1.92539 A12 2.13723 0.00015 -0.00066 0.00305 0.00238 2.13961 A13 1.55196 0.00073 0.00474 0.00113 0.00587 1.55783 A14 1.55196 0.00073 0.00474 0.00113 0.00587 1.55783 D1 -0.03199 0.00019 -0.00091 0.00204 0.00112 -0.03086 D2 1.90303 -0.00041 -0.00103 -0.00321 -0.00424 1.89879 D3 -1.98550 -0.00005 0.00002 -0.00044 -0.00042 -1.98592 D4 0.03199 -0.00019 0.00091 -0.00204 -0.00112 0.03086 D5 -1.90306 0.00041 0.00104 0.00321 0.00424 -1.89882 D6 1.98551 0.00005 -0.00002 0.00044 0.00042 1.98594 D7 0.03199 -0.00019 0.00091 -0.00204 -0.00112 0.03086 D8 -1.90304 0.00041 0.00103 0.00321 0.00424 -1.89881 D9 1.98553 0.00005 -0.00002 0.00044 0.00042 1.98595 D10 -0.03199 0.00019 -0.00091 0.00204 0.00112 -0.03086 D11 1.90302 -0.00041 -0.00103 -0.00321 -0.00424 1.89878 D12 -1.98551 -0.00005 0.00002 -0.00044 -0.00041 -1.98593 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.012150 0.001800 NO RMS Displacement 0.005669 0.001200 NO Predicted change in Energy=-1.677204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.505753 0.173513 0.154413 2 13 0 -0.222559 2.456920 0.154128 3 17 0 -2.520514 2.471401 0.118645 4 17 0 -0.207790 0.159020 0.118966 5 17 0 -3.168127 -0.488736 2.030156 6 17 0 0.439775 3.119650 2.029717 7 35 0 -3.314409 -0.635549 -1.758863 8 35 0 0.586129 3.265488 -1.759318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229075 0.000000 3 Cl 2.298214 2.298275 0.000000 4 Cl 2.298282 2.298216 3.270443 0.000000 5 Cl 2.096598 4.568670 3.582693 3.582713 0.000000 6 Cl 4.568657 2.096600 3.582699 3.582685 5.102686 7 Br 2.229155 4.773095 3.715972 3.716001 3.794683 8 Br 4.773093 2.229133 3.715986 3.715965 6.522940 6 7 8 6 Cl 0.000000 7 Br 6.522940 0.000000 8 Br 3.794664 5.516546 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.614536 0.435181 0.000025 2 13 0 -1.614539 0.435166 -0.000025 3 17 0 0.000017 0.399707 1.635218 4 17 0 -0.000023 0.399710 -1.635224 5 17 0 2.551343 2.310846 -0.000011 6 17 0 -2.551344 2.310833 0.000015 7 35 0 2.758275 -1.478191 -0.000005 8 35 0 -2.758271 -1.478185 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5460128 0.2547583 0.1993354 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1677.3090986450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53764268 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000006529 0.000001167 -0.000021599 2 13 -0.000007289 -0.000003370 -0.000015681 3 17 0.000100436 -0.000096445 0.000049769 4 17 -0.000101928 0.000096455 0.000049722 5 17 0.000116497 0.000116528 -0.000075305 6 17 -0.000116473 -0.000116524 -0.000075331 7 35 -0.000067418 -0.000067550 0.000046990 8 35 0.000069646 0.000069738 0.000041435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116528 RMS 0.000074509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161500 RMS 0.000115728 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.04D-05 DEPred=-1.68D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.9033D+00 5.1752D-02 Trust test= 1.21D+00 RLast= 1.73D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05710 0.07204 0.08882 0.11814 0.12483 Eigenvalues --- 0.15200 0.16059 0.18141 0.18141 0.18214 Eigenvalues --- 0.18214 0.20370 0.21552 0.25084 2.53081 Eigenvalues --- 2.59818 2.84075 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.44072271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50775 -0.66894 0.16118 Iteration 1 RMS(Cart)= 0.00354682 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34299 -0.00007 -0.00057 0.00041 -0.00016 4.34283 R2 4.34312 -0.00008 -0.00057 0.00040 -0.00017 4.34296 R3 3.96200 -0.00014 -0.00015 -0.00075 -0.00090 3.96109 R4 4.21249 0.00001 -0.00022 -0.00015 -0.00037 4.21212 R5 4.34311 -0.00008 -0.00057 0.00040 -0.00017 4.34294 R6 4.34300 -0.00007 -0.00057 0.00041 -0.00016 4.34283 R7 3.96200 -0.00014 -0.00015 -0.00075 -0.00090 3.96110 R8 4.21245 0.00001 -0.00027 0.00001 -0.00026 4.21219 A1 1.58328 -0.00004 -0.00081 -0.00005 -0.00086 1.58243 A2 1.90468 -0.00015 -0.00194 -0.00001 -0.00196 1.90273 A3 1.92539 0.00016 0.00123 0.00033 0.00156 1.92695 A4 1.90465 -0.00015 -0.00194 -0.00001 -0.00196 1.90270 A5 1.92537 0.00016 0.00123 0.00033 0.00156 1.92692 A6 2.13961 0.00000 0.00151 -0.00046 0.00105 2.14066 A7 1.58329 -0.00004 -0.00081 -0.00005 -0.00086 1.58243 A8 1.90465 -0.00015 -0.00194 -0.00001 -0.00196 1.90269 A9 1.92537 0.00016 0.00123 0.00033 0.00156 1.92693 A10 1.90468 -0.00015 -0.00194 -0.00001 -0.00196 1.90272 A11 1.92539 0.00016 0.00123 0.00033 0.00156 1.92695 A12 2.13961 0.00000 0.00151 -0.00046 0.00105 2.14066 A13 1.55783 0.00004 0.00084 0.00002 0.00086 1.55869 A14 1.55783 0.00004 0.00084 0.00002 0.00086 1.55869 D1 -0.03086 0.00004 0.00098 -0.00097 0.00001 -0.03086 D2 1.89879 -0.00016 -0.00169 -0.00100 -0.00268 1.89611 D3 -1.98592 -0.00015 -0.00022 -0.00136 -0.00158 -1.98750 D4 0.03086 -0.00004 -0.00098 0.00097 -0.00001 0.03086 D5 -1.89882 0.00016 0.00169 0.00100 0.00268 -1.89613 D6 1.98594 0.00015 0.00022 0.00136 0.00159 1.98752 D7 0.03086 -0.00004 -0.00098 0.00097 -0.00001 0.03086 D8 -1.89881 0.00016 0.00168 0.00101 0.00268 -1.89613 D9 1.98595 0.00015 0.00022 0.00136 0.00158 1.98753 D10 -0.03086 0.00004 0.00098 -0.00097 0.00001 -0.03086 D11 1.89878 -0.00016 -0.00168 -0.00100 -0.00268 1.89610 D12 -1.98593 -0.00015 -0.00022 -0.00136 -0.00158 -1.98751 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007435 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-2.374952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.506209 0.173058 0.153124 2 13 0 -0.222109 2.457369 0.152845 3 17 0 -2.519983 2.470866 0.117368 4 17 0 -0.208327 0.159550 0.117689 5 17 0 -3.164204 -0.484811 2.031414 6 17 0 0.435843 3.115715 2.030985 7 35 0 -3.317674 -0.638818 -1.757542 8 35 0 0.589413 3.268775 -1.758037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230354 0.000000 3 Cl 2.298127 2.298187 0.000000 4 Cl 2.298194 2.298129 3.268934 0.000000 5 Cl 2.096121 4.565234 3.579751 3.579770 0.000000 6 Cl 4.565223 2.096122 3.579757 3.579744 5.091574 7 Br 2.228960 4.776868 3.717759 3.717784 3.795189 8 Br 4.776911 2.228996 3.717815 3.717798 6.522192 6 7 8 6 Cl 0.000000 7 Br 6.522142 0.000000 8 Br 3.795221 5.525814 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.615187 0.433526 0.000027 2 13 0 -1.615167 0.433552 -0.000026 3 17 0 0.000026 0.398082 1.634465 4 17 0 -0.000009 0.398084 -1.634470 5 17 0 2.545822 2.311727 -0.000009 6 17 0 -2.545752 2.311780 0.000012 7 35 0 2.762882 -1.477249 -0.000006 8 35 0 -2.762931 -1.477222 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5463002 0.2545022 0.1991897 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1677.1593059201 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53764609 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000138557 0.000133281 0.000027556 2 13 -0.000134226 -0.000130366 0.000020248 3 17 0.000010882 -0.000006195 -0.000109185 4 17 -0.000011364 0.000007095 -0.000109191 5 17 -0.000007346 -0.000007273 0.000052793 6 17 0.000007477 0.000007441 0.000052068 7 35 -0.000057758 -0.000057788 0.000028367 8 35 0.000053777 0.000053806 0.000037343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138557 RMS 0.000070030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141120 RMS 0.000067886 Search for a local minimum. Step number 18 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.40D-06 DEPred=-2.37D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-03 DXNew= 1.9033D+00 2.5274D-02 Trust test= 1.43D+00 RLast= 8.42D-03 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03603 0.07690 0.08885 0.11448 0.11787 Eigenvalues --- 0.15700 0.16067 0.18127 0.18127 0.18212 Eigenvalues --- 0.18212 0.20375 0.21546 0.27577 2.53133 Eigenvalues --- 2.59779 2.84075 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.29634273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69129 -0.84243 0.19786 -0.04673 Iteration 1 RMS(Cart)= 0.00315655 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34283 -0.00004 0.00005 -0.00017 -0.00012 4.34271 R2 4.34296 -0.00004 0.00005 -0.00017 -0.00012 4.34283 R3 3.96109 0.00005 -0.00058 0.00030 -0.00028 3.96081 R4 4.21212 0.00002 -0.00019 0.00017 -0.00001 4.21211 R5 4.34294 -0.00004 0.00005 -0.00017 -0.00012 4.34282 R6 4.34283 -0.00004 0.00005 -0.00017 -0.00012 4.34272 R7 3.96110 0.00005 -0.00058 0.00030 -0.00028 3.96081 R8 4.21219 0.00001 -0.00010 -0.00007 -0.00017 4.21202 A1 1.58243 0.00006 -0.00034 0.00003 -0.00031 1.58212 A2 1.90273 -0.00002 -0.00078 -0.00002 -0.00080 1.90193 A3 1.92695 0.00004 0.00071 0.00033 0.00104 1.92799 A4 1.90270 -0.00002 -0.00078 -0.00002 -0.00080 1.90190 A5 1.92692 0.00004 0.00071 0.00033 0.00104 1.92797 A6 2.14066 -0.00007 0.00028 -0.00050 -0.00022 2.14045 A7 1.58243 0.00006 -0.00034 0.00003 -0.00031 1.58212 A8 1.90269 -0.00002 -0.00078 -0.00001 -0.00079 1.90190 A9 1.92693 0.00004 0.00071 0.00033 0.00104 1.92797 A10 1.90272 -0.00002 -0.00078 -0.00001 -0.00079 1.90192 A11 1.92695 0.00004 0.00071 0.00033 0.00104 1.92799 A12 2.14066 -0.00007 0.00028 -0.00050 -0.00022 2.14044 A13 1.55869 -0.00006 0.00033 -0.00006 0.00027 1.55896 A14 1.55869 -0.00006 0.00033 -0.00006 0.00027 1.55896 D1 -0.03086 -0.00006 -0.00028 -0.00092 -0.00120 -0.03206 D2 1.89611 -0.00006 -0.00135 -0.00093 -0.00228 1.89383 D3 -1.98750 -0.00014 -0.00103 -0.00134 -0.00237 -1.98987 D4 0.03086 0.00006 0.00028 0.00092 0.00120 0.03206 D5 -1.89613 0.00006 0.00135 0.00093 0.00228 -1.89385 D6 1.98752 0.00014 0.00103 0.00134 0.00237 1.98989 D7 0.03086 0.00006 0.00028 0.00092 0.00120 0.03206 D8 -1.89613 0.00006 0.00135 0.00092 0.00227 -1.89385 D9 1.98753 0.00014 0.00103 0.00134 0.00237 1.98990 D10 -0.03086 -0.00006 -0.00028 -0.00092 -0.00120 -0.03206 D11 1.89610 -0.00006 -0.00135 -0.00092 -0.00227 1.89383 D12 -1.98751 -0.00014 -0.00103 -0.00134 -0.00237 -1.98987 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-1.019813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.506329 0.172937 0.152318 2 13 0 -0.221982 2.457497 0.152038 3 17 0 -2.519771 2.470663 0.115182 4 17 0 -0.208533 0.159761 0.115501 5 17 0 -3.161428 -0.482033 2.032464 6 17 0 0.433087 3.112957 2.032026 7 35 0 -3.320980 -0.642128 -1.755625 8 35 0 0.592687 3.272052 -1.756059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230705 0.000000 3 Cl 2.298065 2.298122 0.000000 4 Cl 2.298129 2.298066 3.268347 0.000000 5 Cl 2.095970 4.562585 3.578562 3.578581 0.000000 6 Cl 4.562585 2.095972 3.578576 3.578563 5.083748 7 Br 2.228954 4.780234 3.719048 3.719068 3.794826 8 Br 4.780200 2.228906 3.719027 3.719012 6.522227 6 7 8 6 Cl 0.000000 7 Br 6.522268 0.000000 8 Br 3.794782 5.535124 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.615344 0.432284 0.000027 2 13 0 -1.615361 0.432247 -0.000026 3 17 0 0.000006 0.395429 1.634171 4 17 0 -0.000026 0.395429 -1.634176 5 17 0 2.541845 2.312360 -0.000007 6 17 0 -2.541903 2.312305 0.000009 7 35 0 2.767584 -1.475746 -0.000007 8 35 0 -2.767540 -1.475763 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5467581 0.2541650 0.1990333 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1676.9505977562 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53764808 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000157658 0.000152529 0.000052431 2 13 -0.000160809 -0.000157019 0.000063993 3 17 -0.000020926 0.000024052 -0.000185720 4 17 0.000019161 -0.000024551 -0.000185700 5 17 -0.000047139 -0.000047056 0.000104432 6 17 0.000046888 0.000046859 0.000104633 7 35 -0.000029810 -0.000029765 0.000029055 8 35 0.000034976 0.000034953 0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185720 RMS 0.000094091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123160 RMS 0.000075237 Search for a local minimum. Step number 19 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.99D-06 DEPred=-1.02D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 1.9033D+00 2.2550D-02 Trust test= 1.95D+00 RLast= 7.52D-03 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01080 0.08384 0.08907 0.11068 0.12023 Eigenvalues --- 0.14002 0.16068 0.18122 0.18122 0.18214 Eigenvalues --- 0.18214 0.20376 0.20902 0.36179 2.53142 Eigenvalues --- 2.59764 2.84072 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.16650183D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.25926 -4.98663 0.41588 0.39860 -0.08711 Iteration 1 RMS(Cart)= 0.01198228 RMS(Int)= 0.00005054 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34271 -0.00002 -0.00010 -0.00004 -0.00014 4.34257 R2 4.34283 -0.00003 -0.00012 -0.00004 -0.00016 4.34268 R3 3.96081 0.00012 -0.00050 0.00010 -0.00040 3.96041 R4 4.21211 0.00000 0.00037 -0.00087 -0.00049 4.21162 R5 4.34282 -0.00003 -0.00012 -0.00004 -0.00015 4.34267 R6 4.34272 -0.00002 -0.00010 -0.00003 -0.00014 4.34258 R7 3.96081 0.00012 -0.00050 0.00010 -0.00040 3.96041 R8 4.21202 0.00001 -0.00035 0.00043 0.00009 4.21211 A1 1.58212 0.00009 -0.00003 0.00000 -0.00005 1.58207 A2 1.90193 0.00003 -0.00083 -0.00002 -0.00085 1.90108 A3 1.92799 -0.00003 0.00252 -0.00005 0.00247 1.93046 A4 1.90190 0.00003 -0.00083 -0.00002 -0.00084 1.90106 A5 1.92797 -0.00003 0.00252 -0.00005 0.00247 1.93044 A6 2.14045 -0.00006 -0.00260 0.00011 -0.00249 2.13795 A7 1.58212 0.00009 -0.00003 0.00000 -0.00005 1.58207 A8 1.90190 0.00003 -0.00081 -0.00004 -0.00084 1.90106 A9 1.92797 -0.00003 0.00250 -0.00004 0.00246 1.93043 A10 1.90192 0.00003 -0.00081 -0.00004 -0.00084 1.90108 A11 1.92799 -0.00003 0.00250 -0.00004 0.00247 1.93046 A12 2.14044 -0.00006 -0.00261 0.00012 -0.00249 2.13796 A13 1.55896 -0.00010 -0.00015 -0.00006 -0.00023 1.55873 A14 1.55896 -0.00010 -0.00014 -0.00006 -0.00022 1.55873 D1 -0.03206 -0.00011 -0.00570 -0.00198 -0.00767 -0.03973 D2 1.89383 -0.00003 -0.00669 -0.00200 -0.00870 1.88513 D3 -1.98987 -0.00012 -0.00881 -0.00192 -0.01073 -2.00060 D4 0.03206 0.00011 0.00570 0.00198 0.00767 0.03973 D5 -1.89385 0.00003 0.00669 0.00200 0.00871 -1.88515 D6 1.98989 0.00012 0.00882 0.00192 0.01073 2.00063 D7 0.03206 0.00011 0.00570 0.00198 0.00767 0.03973 D8 -1.89385 0.00003 0.00667 0.00203 0.00870 -1.88515 D9 1.98990 0.00012 0.00880 0.00193 0.01072 2.00062 D10 -0.03206 -0.00011 -0.00570 -0.00198 -0.00767 -0.03973 D11 1.89383 -0.00003 -0.00666 -0.00203 -0.00870 1.88513 D12 -1.98987 -0.00012 -0.00879 -0.00193 -0.01072 -2.00059 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.023194 0.001800 NO RMS Displacement 0.011980 0.001200 NO Predicted change in Energy=-4.780122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.506171 0.173091 0.150297 2 13 0 -0.222165 2.457317 0.150051 3 17 0 -2.519714 2.470583 0.104365 4 17 0 -0.208617 0.159812 0.104683 5 17 0 -3.152243 -0.472837 2.036450 6 17 0 0.423851 3.103712 2.036064 7 35 0 -3.333141 -0.654298 -1.746707 8 35 0 0.604951 3.284326 -1.747357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230228 0.000000 3 Cl 2.297991 2.298042 0.000000 4 Cl 2.298046 2.297993 3.268155 0.000000 5 Cl 2.095759 4.552984 3.577257 3.577276 0.000000 6 Cl 4.552987 2.095760 3.577275 3.577261 5.057683 7 Br 2.228693 4.791451 3.721964 3.721971 3.791824 8 Br 4.791655 2.228951 3.722175 3.722168 6.523034 6 7 8 6 Cl 0.000000 7 Br 6.522805 0.000000 8 Br 3.792057 5.569679 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.615166 0.428136 0.000027 2 13 0 -1.615062 0.428324 -0.000026 3 17 0 0.000059 0.382581 1.634076 4 17 0 0.000038 0.382579 -1.634079 5 17 0 2.529001 2.314166 0.000002 6 17 0 -2.528682 2.314460 -0.000002 7 35 0 2.784719 -1.469025 -0.000009 8 35 0 -2.784960 -1.468927 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5487813 0.2528354 0.1984789 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1676.1861182906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53765500 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000127089 0.000122754 0.000147222 2 13 -0.000102963 -0.000099536 0.000088750 3 17 -0.000006963 0.000014379 -0.000296308 4 17 0.000010491 -0.000010049 -0.000296234 5 17 -0.000070813 -0.000070759 0.000220774 6 17 0.000071366 0.000071372 0.000217448 7 35 0.000028440 0.000028646 -0.000073102 8 35 -0.000056647 -0.000056808 -0.000008550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296308 RMS 0.000126987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242333 RMS 0.000116881 Search for a local minimum. Step number 20 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.93D-06 DEPred=-4.78D-07 R= 1.45D+01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.9033D+00 9.6685D-02 Trust test= 1.45D+01 RLast= 3.22D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00415 0.08247 0.08917 0.09467 0.11934 Eigenvalues --- 0.12568 0.16060 0.18119 0.18119 0.18223 Eigenvalues --- 0.18223 0.20371 0.21350 0.44672 2.53099 Eigenvalues --- 2.59759 2.84055 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.07132897D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01790 -0.98207 -0.51168 0.51010 -0.03426 Iteration 1 RMS(Cart)= 0.01397681 RMS(Int)= 0.00006697 Iteration 2 RMS(Cart)= 0.00007189 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34257 -0.00003 -0.00005 0.00009 0.00005 4.34262 R2 4.34268 -0.00003 -0.00006 0.00009 0.00002 4.34270 R3 3.96041 0.00024 0.00004 -0.00013 -0.00009 3.96032 R4 4.21162 0.00004 -0.00036 0.00085 0.00049 4.21211 R5 4.34267 -0.00004 -0.00006 0.00009 0.00003 4.34270 R6 4.34258 -0.00003 -0.00005 0.00009 0.00005 4.34262 R7 3.96041 0.00024 0.00004 -0.00013 -0.00009 3.96032 R8 4.21211 -0.00003 0.00016 -0.00069 -0.00053 4.21158 A1 1.58207 0.00009 0.00015 -0.00007 0.00004 1.58211 A2 1.90108 0.00009 -0.00005 -0.00002 -0.00006 1.90102 A3 1.93046 -0.00017 0.00192 -0.00025 0.00168 1.93214 A4 1.90106 0.00009 -0.00004 -0.00002 -0.00005 1.90101 A5 1.93044 -0.00017 0.00192 -0.00024 0.00168 1.93212 A6 2.13795 0.00008 -0.00297 0.00045 -0.00252 2.13544 A7 1.58207 0.00009 0.00014 -0.00007 0.00004 1.58211 A8 1.90106 0.00009 -0.00004 0.00000 -0.00003 1.90103 A9 1.93043 -0.00017 0.00191 -0.00026 0.00166 1.93210 A10 1.90108 0.00009 -0.00004 0.00000 -0.00004 1.90105 A11 1.93046 -0.00018 0.00191 -0.00026 0.00166 1.93212 A12 2.13796 0.00008 -0.00296 0.00043 -0.00253 2.13543 A13 1.55873 -0.00009 -0.00043 -0.00005 -0.00053 1.55821 A14 1.55873 -0.00009 -0.00043 -0.00005 -0.00052 1.55821 D1 -0.03973 -0.00018 -0.00781 -0.00301 -0.01082 -0.05055 D2 1.88513 -0.00004 -0.00781 -0.00306 -0.01087 1.87426 D3 -2.00060 0.00000 -0.01027 -0.00267 -0.01293 -2.01353 D4 0.03973 0.00018 0.00781 0.00301 0.01082 0.05055 D5 -1.88515 0.00004 0.00781 0.00306 0.01088 -1.87427 D6 2.00063 0.00000 0.01027 0.00267 0.01293 2.01356 D7 0.03973 0.00018 0.00781 0.00301 0.01082 0.05055 D8 -1.88515 0.00004 0.00781 0.00303 0.01085 -1.87430 D9 2.00062 0.00000 0.01026 0.00266 0.01291 2.01353 D10 -0.03973 -0.00018 -0.00781 -0.00301 -0.01082 -0.05055 D11 1.88513 -0.00004 -0.00780 -0.00303 -0.01084 1.87429 D12 -2.00059 0.00000 -0.01026 -0.00266 -0.01291 -2.01351 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.026664 0.001800 NO RMS Displacement 0.013977 0.001200 NO Predicted change in Energy=-3.247317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.505850 0.173405 0.148634 2 13 0 -0.222439 2.457049 0.148367 3 17 0 -2.519720 2.470638 0.090256 4 17 0 -0.208566 0.159801 0.090573 5 17 0 -3.141512 -0.462095 2.041802 6 17 0 0.413237 3.093088 2.041349 7 35 0 -3.346694 -0.667859 -1.736433 8 35 0 0.618296 3.297680 -1.736702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229396 0.000000 3 Cl 2.298017 2.298056 0.000000 4 Cl 2.298059 2.298017 3.268242 0.000000 5 Cl 2.095712 4.541749 3.577161 3.577180 0.000000 6 Cl 4.541805 2.095712 3.577212 3.577197 5.027481 7 Br 2.228951 4.804008 3.724359 3.724355 3.789393 8 Br 4.803736 2.228672 3.724099 3.724099 6.522971 6 7 8 6 Cl 0.000000 7 Br 6.523300 0.000000 8 Br 3.789139 5.607730 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.614634 0.424282 0.000023 2 13 0 -1.614762 0.424074 -0.000023 3 17 0 -0.000056 0.366094 1.634120 4 17 0 -0.000067 0.366089 -1.634121 5 17 0 2.513515 2.317432 0.000009 6 17 0 -2.513966 2.317073 -0.000011 7 35 0 2.804028 -1.460808 -0.000010 8 35 0 -2.803702 -1.460973 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5510636 0.2514023 0.1978913 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.3764410510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 Ang= 0.01 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53766062 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000031671 0.000028383 0.000097982 2 13 -0.000056976 -0.000054052 0.000159903 3 17 0.000028498 -0.000030579 -0.000319919 4 17 -0.000033343 0.000025987 -0.000319815 5 17 -0.000052999 -0.000053009 0.000276031 6 17 0.000051428 0.000051478 0.000278898 7 35 0.000125168 0.000125498 -0.000051625 8 35 -0.000093447 -0.000093706 -0.000121455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319919 RMS 0.000141796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283143 RMS 0.000157223 Search for a local minimum. Step number 21 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.62D-06 DEPred=-3.25D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.9033D+00 1.2122D-01 Trust test= 1.73D+00 RLast= 4.04D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00274 0.07119 0.08909 0.09254 0.11794 Eigenvalues --- 0.12519 0.16053 0.18119 0.18119 0.18229 Eigenvalues --- 0.18229 0.20367 0.21791 0.42054 2.53045 Eigenvalues --- 2.59760 2.84025 2.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.49828284D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89354 -1.17878 0.12605 0.00000 0.15919 Iteration 1 RMS(Cart)= 0.01120624 RMS(Int)= 0.00004211 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34262 -0.00006 0.00013 -0.00024 -0.00011 4.34251 R2 4.34270 -0.00006 0.00011 -0.00024 -0.00013 4.34257 R3 3.96032 0.00028 0.00022 0.00012 0.00034 3.96066 R4 4.21211 -0.00005 0.00064 -0.00130 -0.00067 4.21144 R5 4.34270 -0.00006 0.00011 -0.00024 -0.00012 4.34257 R6 4.34262 -0.00006 0.00012 -0.00023 -0.00011 4.34252 R7 3.96032 0.00028 0.00022 0.00012 0.00034 3.96066 R8 4.21158 0.00003 -0.00043 0.00116 0.00073 4.21231 A1 1.58211 0.00006 0.00023 0.00009 0.00029 1.58240 A2 1.90102 0.00010 0.00062 -0.00017 0.00046 1.90148 A3 1.93214 -0.00027 0.00038 -0.00034 0.00005 1.93219 A4 1.90101 0.00010 0.00063 -0.00017 0.00047 1.90148 A5 1.93212 -0.00027 0.00038 -0.00034 0.00005 1.93217 A6 2.13544 0.00023 -0.00167 0.00072 -0.00095 2.13448 A7 1.58211 0.00006 0.00023 0.00009 0.00029 1.58240 A8 1.90103 0.00009 0.00065 -0.00021 0.00045 1.90148 A9 1.93210 -0.00026 0.00037 -0.00032 0.00006 1.93216 A10 1.90105 0.00009 0.00065 -0.00021 0.00045 1.90149 A11 1.93212 -0.00026 0.00037 -0.00032 0.00006 1.93218 A12 2.13543 0.00023 -0.00168 0.00075 -0.00093 2.13449 A13 1.55821 -0.00007 -0.00059 -0.00024 -0.00086 1.55734 A14 1.55821 -0.00007 -0.00058 -0.00024 -0.00086 1.55734 D1 -0.05055 -0.00020 -0.00729 -0.00294 -0.01023 -0.06077 D2 1.87426 -0.00006 -0.00644 -0.00310 -0.00955 1.86471 D3 -2.01353 0.00011 -0.00787 -0.00256 -0.01042 -2.02395 D4 0.05055 0.00020 0.00729 0.00294 0.01023 0.06077 D5 -1.87427 0.00006 0.00645 0.00311 0.00956 -1.86471 D6 2.01356 -0.00011 0.00787 0.00255 0.01041 2.02397 D7 0.05055 0.00020 0.00729 0.00294 0.01023 0.06077 D8 -1.87430 0.00007 0.00642 0.00315 0.00958 -1.86472 D9 2.01353 -0.00010 0.00785 0.00258 0.01042 2.02395 D10 -0.05055 -0.00020 -0.00729 -0.00294 -0.01023 -0.06077 D11 1.87429 -0.00007 -0.00642 -0.00315 -0.00958 1.86471 D12 -2.01351 0.00010 -0.00785 -0.00258 -0.01042 -2.02393 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.023702 0.001800 NO RMS Displacement 0.011211 0.001200 NO Predicted change in Energy=-2.305054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.505349 0.173899 0.147824 2 13 0 -0.223005 2.456490 0.147609 3 17 0 -2.519888 2.470743 0.077714 4 17 0 -0.208463 0.159629 0.078031 5 17 0 -3.132371 -0.452950 2.046947 6 17 0 0.403950 3.083798 2.046603 7 35 0 -3.355955 -0.677121 -1.728044 8 35 0 0.627831 3.307218 -1.728838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.227897 0.000000 3 Cl 2.297960 2.297991 0.000000 4 Cl 2.297990 2.297960 3.268629 0.000000 5 Cl 2.095893 4.531748 3.577848 3.577866 0.000000 6 Cl 4.531765 2.095893 3.577876 3.577861 5.001415 7 Br 2.228597 4.811753 3.724086 3.724079 3.788246 8 Br 4.812106 2.229061 3.724441 3.724443 6.521851 6 7 8 6 Cl 0.000000 7 Br 6.521454 0.000000 8 Br 3.788667 5.634316 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.614039 0.421404 0.000019 2 13 0 -1.613858 0.421738 -0.000019 3 17 0 0.000086 0.351730 1.634315 4 17 0 0.000080 0.351724 -1.634314 5 17 0 2.500982 2.320377 0.000012 6 17 0 -2.500433 2.320883 -0.000015 7 35 0 2.816951 -1.454668 -0.000010 8 35 0 -2.817365 -1.454504 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526252 0.2505130 0.1975466 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.9591411330 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53766546 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000015910 -0.000018213 0.000172755 2 13 0.000059251 0.000061682 0.000067349 3 17 0.000065782 -0.000056283 -0.000252809 4 17 -0.000058193 0.000063695 -0.000252711 5 17 -0.000010684 -0.000010759 0.000237288 6 17 0.000011789 0.000011867 0.000231747 7 35 0.000096862 0.000097164 -0.000159377 8 35 -0.000148897 -0.000149153 -0.000044242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252809 RMS 0.000126839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286878 RMS 0.000150101 Search for a local minimum. Step number 22 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.83D-06 DEPred=-2.31D-06 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.9033D+00 1.0497D-01 Trust test= 2.10D+00 RLast= 3.50D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00204 0.06936 0.09358 0.09997 0.11831 Eigenvalues --- 0.12159 0.16051 0.18123 0.18123 0.18232 Eigenvalues --- 0.18232 0.20365 0.22435 0.29131 2.52993 Eigenvalues --- 2.59770 2.83991 2.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.67632036D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.59867 -1.49671 -5.37237 9.12107 -4.85065 Iteration 1 RMS(Cart)= 0.00985497 RMS(Int)= 0.00005838 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00004555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34251 -0.00006 -0.00021 0.00004 -0.00018 4.34234 R2 4.34257 -0.00006 -0.00023 0.00004 -0.00020 4.34238 R3 3.96066 0.00022 0.00112 -0.00036 0.00076 3.96142 R4 4.21144 0.00006 0.00084 -0.00035 0.00049 4.21193 R5 4.34257 -0.00007 -0.00023 0.00004 -0.00020 4.34238 R6 4.34252 -0.00007 -0.00022 0.00004 -0.00018 4.34234 R7 3.96066 0.00022 0.00112 -0.00036 0.00076 3.96142 R8 4.21231 -0.00008 0.00014 -0.00060 -0.00046 4.21185 A1 1.58240 0.00000 -0.00047 0.00028 -0.00007 1.58233 A2 1.90148 0.00006 0.00087 -0.00012 0.00073 1.90221 A3 1.93219 -0.00025 -0.00352 -0.00011 -0.00366 1.92854 A4 1.90148 0.00006 0.00087 -0.00012 0.00073 1.90221 A5 1.93217 -0.00025 -0.00351 -0.00011 -0.00364 1.92853 A6 2.13448 0.00029 0.00435 0.00020 0.00455 2.13903 A7 1.58240 0.00001 -0.00047 0.00029 -0.00007 1.58233 A8 1.90148 0.00006 0.00087 -0.00012 0.00073 1.90222 A9 1.93216 -0.00025 -0.00351 -0.00011 -0.00364 1.92852 A10 1.90149 0.00006 0.00087 -0.00012 0.00073 1.90222 A11 1.93218 -0.00025 -0.00352 -0.00011 -0.00365 1.92853 A12 2.13449 0.00028 0.00434 0.00019 0.00454 2.13903 A13 1.55734 -0.00002 -0.00055 -0.00030 -0.00071 1.55663 A14 1.55734 -0.00002 -0.00055 -0.00030 -0.00071 1.55664 D1 -0.06077 -0.00016 -0.01158 -0.00017 -0.01175 -0.07253 D2 1.86471 -0.00009 -0.01071 -0.00021 -0.01090 1.85380 D3 -2.02395 0.00015 -0.00701 -0.00015 -0.00717 -2.03112 D4 0.06077 0.00016 0.01158 0.00017 0.01175 0.07253 D5 -1.86471 0.00009 0.01071 0.00021 0.01090 -1.85381 D6 2.02397 -0.00015 0.00700 0.00015 0.00716 2.03113 D7 0.06077 0.00016 0.01158 0.00017 0.01175 0.07253 D8 -1.86472 0.00008 0.01071 0.00021 0.01090 -1.85382 D9 2.02395 -0.00015 0.00700 0.00015 0.00717 2.03112 D10 -0.06077 -0.00016 -0.01158 -0.00017 -0.01175 -0.07253 D11 1.86471 -0.00008 -0.01071 -0.00021 -0.01090 1.85381 D12 -2.02393 0.00015 -0.00701 -0.00015 -0.00718 -2.03111 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.023919 0.001800 NO RMS Displacement 0.009863 0.001200 NO Predicted change in Energy=-1.002392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.504862 0.174376 0.148708 2 13 0 -0.223447 2.456057 0.148443 3 17 0 -2.519775 2.470671 0.065056 4 17 0 -0.208534 0.159742 0.065375 5 17 0 -3.122179 -0.442765 2.054622 6 17 0 0.393846 3.073702 2.054199 7 35 0 -3.359231 -0.680383 -1.724056 8 35 0 0.630931 3.310306 -1.724502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226596 0.000000 3 Cl 2.297867 2.297888 0.000000 4 Cl 2.297886 2.297865 3.268367 0.000000 5 Cl 2.096294 4.520988 3.579018 3.579028 0.000000 6 Cl 4.521006 2.096293 3.579039 3.579029 4.972723 7 Br 2.228858 4.814214 3.719510 3.719512 3.793556 8 Br 4.814163 2.228817 3.719469 3.719464 6.515608 6 7 8 6 Cl 0.000000 7 Br 6.515671 0.000000 8 Br 3.793518 5.643314 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.613287 0.421574 0.000009 2 13 0 -1.613310 0.421544 -0.000010 3 17 0 -0.000005 0.338200 1.634185 4 17 0 -0.000016 0.338198 -1.634183 5 17 0 2.486319 2.327424 0.000003 6 17 0 -2.486404 2.327364 -0.000004 7 35 0 2.821687 -1.451278 -0.000005 8 35 0 -2.821627 -1.451313 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526182 0.2506549 0.1976293 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2742892452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53767280 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000008398 0.000007139 0.000008344 2 13 -0.000012640 -0.000010866 0.000016738 3 17 0.000010166 -0.000009265 -0.000010099 4 17 -0.000010578 0.000008362 -0.000010082 5 17 -0.000001792 -0.000001886 0.000012432 6 17 0.000001552 0.000001615 0.000013156 7 35 -0.000010142 -0.000010105 -0.000010115 8 35 0.000015035 0.000015006 -0.000020374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020374 RMS 0.000010872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028635 RMS 0.000009834 Search for a local minimum. Step number 23 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.35D-06 DEPred=-1.00D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.9033D+00 1.0953D-01 Trust test= 7.33D-01 RLast= 3.65D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00292 0.06635 0.08222 0.09369 0.10825 Eigenvalues --- 0.12082 0.13696 0.16067 0.18125 0.18125 Eigenvalues --- 0.18217 0.18217 0.20374 0.22702 2.53009 Eigenvalues --- 2.59763 2.83944 2.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.28763863D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13734 -0.08432 -0.00815 0.18991 -0.23478 Iteration 1 RMS(Cart)= 0.00532001 RMS(Int)= 0.00002154 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34234 0.00000 -0.00006 0.00004 -0.00002 4.34232 R2 4.34238 0.00000 -0.00007 0.00004 -0.00003 4.34235 R3 3.96142 0.00001 0.00002 0.00006 0.00008 3.96151 R4 4.21193 0.00002 -0.00006 0.00016 0.00010 4.21203 R5 4.34238 0.00000 -0.00007 0.00004 -0.00003 4.34235 R6 4.34234 0.00000 -0.00006 0.00004 -0.00002 4.34232 R7 3.96142 0.00001 0.00002 0.00006 0.00008 3.96150 R8 4.21185 0.00003 -0.00003 0.00028 0.00025 4.21210 A1 1.58233 -0.00001 0.00000 -0.00018 -0.00023 1.58209 A2 1.90221 0.00000 -0.00008 0.00004 -0.00003 1.90219 A3 1.92854 0.00001 0.00016 0.00003 0.00020 1.92873 A4 1.90221 0.00000 -0.00007 0.00004 -0.00002 1.90218 A5 1.92853 0.00001 0.00016 0.00003 0.00020 1.92872 A6 2.13903 0.00000 -0.00012 -0.00001 -0.00014 2.13890 A7 1.58233 -0.00001 -0.00001 -0.00018 -0.00024 1.58209 A8 1.90222 0.00000 -0.00007 0.00004 -0.00003 1.90219 A9 1.92852 0.00001 0.00016 0.00003 0.00020 1.92872 A10 1.90222 0.00000 -0.00008 0.00004 -0.00003 1.90219 A11 1.92853 0.00001 0.00016 0.00003 0.00020 1.92873 A12 2.13903 0.00000 -0.00012 -0.00001 -0.00013 2.13890 A13 1.55663 0.00001 -0.00022 0.00017 -0.00011 1.55653 A14 1.55664 0.00001 -0.00022 0.00017 -0.00010 1.55653 D1 -0.07253 -0.00001 -0.00444 -0.00009 -0.00453 -0.07706 D2 1.85380 -0.00001 -0.00453 -0.00011 -0.00465 1.84915 D3 -2.03112 -0.00001 -0.00464 -0.00006 -0.00469 -2.03581 D4 0.07253 0.00001 0.00444 0.00009 0.00453 0.07706 D5 -1.85381 0.00001 0.00454 0.00011 0.00465 -1.84916 D6 2.03113 0.00001 0.00464 0.00006 0.00468 2.03581 D7 0.07253 0.00001 0.00444 0.00009 0.00453 0.07706 D8 -1.85382 0.00001 0.00454 0.00011 0.00466 -1.84916 D9 2.03112 0.00001 0.00463 0.00006 0.00469 2.03581 D10 -0.07253 -0.00001 -0.00444 -0.00009 -0.00453 -0.07706 D11 1.85381 -0.00001 -0.00453 -0.00011 -0.00465 1.84916 D12 -2.03111 -0.00001 -0.00464 -0.00006 -0.00469 -2.03580 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010726 0.001800 NO RMS Displacement 0.005320 0.001200 NO Predicted change in Energy=-5.275617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.504796 0.174438 0.148246 2 13 0 -0.223519 2.455988 0.147984 3 17 0 -2.519637 2.470527 0.059380 4 17 0 -0.208679 0.159878 0.059699 5 17 0 -3.117642 -0.438228 2.057093 6 17 0 0.389293 3.069149 2.056682 7 35 0 -3.363768 -0.684919 -1.720369 8 35 0 0.635497 3.314872 -1.720871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226406 0.000000 3 Cl 2.297856 2.297873 0.000000 4 Cl 2.297870 2.297855 3.267969 0.000000 5 Cl 2.096339 4.516318 3.579011 3.579019 0.000000 6 Cl 4.516330 2.096337 3.579027 3.579018 4.959867 7 Br 2.228912 4.818424 3.719800 3.719800 3.793502 8 Br 4.818440 2.228948 3.719823 3.719819 6.514969 6 7 8 6 Cl 0.000000 7 Br 6.514953 0.000000 8 Br 3.793533 5.656187 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.613208 0.420260 0.000007 2 13 0 -1.613198 0.420286 -0.000008 3 17 0 0.000009 0.331699 1.633986 4 17 0 0.000001 0.331697 -1.633984 5 17 0 2.479945 2.329030 0.000003 6 17 0 -2.479922 2.329060 -0.000004 7 35 0 2.828084 -1.448463 -0.000004 8 35 0 -2.828103 -1.448461 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533221 0.2502273 0.1974461 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0373048254 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53767299 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004613 -0.000005448 -0.000000920 2 13 0.000007448 0.000008968 -0.000009758 3 17 -0.000000126 0.000001964 0.000000943 4 17 0.000001109 -0.000001653 0.000000951 5 17 0.000001065 0.000000987 -0.000002868 6 17 -0.000000974 -0.000000925 -0.000002915 7 35 0.000004119 0.000004165 0.000002894 8 35 -0.000008028 -0.000008059 0.000011672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011672 RMS 0.000005089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015985 RMS 0.000003648 Search for a local minimum. Step number 24 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.90D-07 DEPred=-5.28D-08 R= 3.61D+00 Trust test= 3.61D+00 RLast= 1.60D-02 DXMaxT set to 1.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00223 0.06179 0.07502 0.09695 0.11372 Eigenvalues --- 0.12656 0.14212 0.16068 0.18122 0.18123 Eigenvalues --- 0.18216 0.18216 0.20374 0.23428 2.53004 Eigenvalues --- 2.59752 2.83923 2.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.12261296D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78477 0.22602 -0.02279 0.02603 -0.01404 Iteration 1 RMS(Cart)= 0.00097572 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34232 0.00000 0.00000 0.00000 0.00001 4.34233 R2 4.34235 0.00000 0.00001 0.00000 0.00001 4.34235 R3 3.96151 0.00000 -0.00002 0.00000 -0.00002 3.96149 R4 4.21203 -0.00001 0.00000 -0.00004 -0.00004 4.21200 R5 4.34235 0.00000 0.00001 0.00000 0.00001 4.34236 R6 4.34232 0.00000 0.00000 0.00000 0.00001 4.34232 R7 3.96150 0.00000 -0.00002 0.00000 -0.00002 3.96149 R8 4.21210 -0.00002 -0.00007 -0.00002 -0.00010 4.21200 A1 1.58209 0.00000 0.00005 -0.00001 0.00004 1.58213 A2 1.90219 0.00000 0.00001 0.00000 0.00001 1.90219 A3 1.92873 0.00000 -0.00006 0.00000 -0.00006 1.92868 A4 1.90218 0.00000 0.00001 0.00000 0.00001 1.90219 A5 1.92872 0.00000 -0.00006 0.00000 -0.00006 1.92867 A6 2.13890 0.00000 0.00005 0.00000 0.00006 2.13895 A7 1.58209 0.00000 0.00005 -0.00001 0.00004 1.58213 A8 1.90219 0.00000 0.00001 0.00000 0.00001 1.90219 A9 1.92872 0.00000 -0.00006 0.00000 -0.00006 1.92866 A10 1.90219 0.00000 0.00001 0.00000 0.00001 1.90220 A11 1.92873 0.00000 -0.00006 0.00000 -0.00006 1.92867 A12 2.13890 0.00000 0.00005 0.00000 0.00006 2.13895 A13 1.55653 0.00000 0.00002 0.00001 0.00003 1.55656 A14 1.55653 0.00000 0.00002 0.00001 0.00003 1.55656 D1 -0.07706 0.00000 0.00082 -0.00001 0.00081 -0.07625 D2 1.84915 0.00000 0.00085 -0.00001 0.00083 1.84999 D3 -2.03581 0.00000 0.00087 -0.00001 0.00087 -2.03494 D4 0.07706 0.00000 -0.00082 0.00001 -0.00081 0.07625 D5 -1.84916 0.00000 -0.00085 0.00001 -0.00083 -1.84999 D6 2.03581 0.00000 -0.00087 0.00001 -0.00087 2.03495 D7 0.07706 0.00000 -0.00082 0.00001 -0.00081 0.07625 D8 -1.84916 0.00000 -0.00085 0.00001 -0.00083 -1.85000 D9 2.03581 0.00000 -0.00087 0.00001 -0.00087 2.03494 D10 -0.07706 0.00000 0.00082 -0.00001 0.00081 -0.07625 D11 1.84916 0.00000 0.00085 -0.00001 0.00083 1.84999 D12 -2.03580 0.00000 0.00088 -0.00001 0.00087 -2.03493 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001933 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-1.176180D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.504813 0.174422 0.148337 2 13 0 -0.223499 2.456007 0.148071 3 17 0 -2.519658 2.470551 0.060403 4 17 0 -0.208655 0.159857 0.060722 5 17 0 -3.118460 -0.439048 2.056658 6 17 0 0.390117 3.069974 2.056241 7 35 0 -3.362914 -0.684065 -1.721055 8 35 0 0.634633 3.314006 -1.721533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226457 0.000000 3 Cl 2.297860 2.297878 0.000000 4 Cl 2.297875 2.297859 3.268033 0.000000 5 Cl 2.096330 4.517173 3.579018 3.579025 0.000000 6 Cl 4.517183 2.096329 3.579032 3.579023 4.962193 7 Br 2.228892 4.817635 3.719714 3.719715 3.793535 8 Br 4.817626 2.228895 3.719712 3.719708 6.515048 6 7 8 6 Cl 0.000000 7 Br 6.515061 0.000000 8 Br 3.793537 5.653755 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.613227 0.420513 0.000007 2 13 0 -1.613230 0.420515 -0.000008 3 17 0 0.000003 0.332873 1.634018 4 17 0 -0.000005 0.332872 -1.634015 5 17 0 2.481088 2.328763 0.000002 6 17 0 -2.481104 2.328757 -0.000003 7 35 0 2.826883 -1.448979 -0.000004 8 35 0 -2.826873 -1.448989 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531902 0.2503104 0.1974822 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0876742385 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\al2cl4br2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699235. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53767300 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000450 -0.000000464 0.000001874 2 13 -0.000000673 0.000000871 0.000000478 3 17 0.000000992 0.000000335 0.000000104 4 17 -0.000000579 -0.000000542 0.000000107 5 17 0.000000187 0.000000131 -0.000000425 6 17 -0.000000188 -0.000000153 -0.000000115 7 35 -0.000000505 -0.000000467 -0.000001352 8 35 0.000000317 0.000000289 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001508 RMS 0.000000421 Search for a local minimum. Step number 25 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.15D-08 DEPred=-1.18D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 2.91D-03 DXMaxT set to 1.13D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00221 0.05956 0.07587 0.09826 0.10713 Eigenvalues --- 0.12525 0.13860 0.16068 0.18123 0.18123 Eigenvalues --- 0.18216 0.18216 0.20374 0.22675 2.53006 Eigenvalues --- 2.59753 2.83916 2.90294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.37496633D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.85103 0.12793 0.02207 -0.00698 0.00595 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34233 0.00000 0.00000 0.00000 0.00000 4.34233 R2 4.34235 0.00000 0.00000 0.00000 0.00000 4.34236 R3 3.96149 0.00000 0.00000 0.00000 0.00000 3.96149 R4 4.21200 0.00000 0.00001 0.00000 0.00001 4.21201 R5 4.34236 0.00000 0.00000 0.00000 0.00000 4.34236 R6 4.34232 0.00000 0.00000 0.00000 0.00000 4.34233 R7 3.96149 0.00000 0.00000 0.00000 0.00000 3.96148 R8 4.21200 0.00000 0.00000 0.00000 0.00000 4.21201 A1 1.58213 0.00000 0.00000 0.00000 0.00000 1.58212 A2 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A3 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A4 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A5 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A6 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A7 1.58213 0.00000 0.00000 0.00000 0.00000 1.58212 A8 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A9 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A10 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A11 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A12 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A13 1.55656 0.00000 0.00000 0.00000 0.00000 1.55656 A14 1.55656 0.00000 0.00000 0.00000 0.00000 1.55656 D1 -0.07625 0.00000 0.00002 0.00000 0.00002 -0.07623 D2 1.84999 0.00000 0.00002 0.00000 0.00002 1.85001 D3 -2.03494 0.00000 0.00002 0.00000 0.00002 -2.03491 D4 0.07625 0.00000 -0.00002 0.00000 -0.00002 0.07623 D5 -1.84999 0.00000 -0.00002 0.00000 -0.00002 -1.85001 D6 2.03495 0.00000 -0.00002 0.00000 -0.00003 2.03492 D7 0.07625 0.00000 -0.00002 0.00000 -0.00002 0.07623 D8 -1.85000 0.00000 -0.00002 0.00000 -0.00002 -1.85002 D9 2.03494 0.00000 -0.00002 0.00000 -0.00002 2.03492 D10 -0.07625 0.00000 0.00002 0.00000 0.00002 -0.07623 D11 1.84999 0.00000 0.00002 0.00000 0.00002 1.85001 D12 -2.03493 0.00000 0.00002 0.00000 0.00002 -2.03491 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-2.168904D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2979 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0963 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2289 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2979 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2979 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0963 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2289 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.6492 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.9876 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5051 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.9874 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5046 -DE/DX = 0.0 ! ! A6 A(5,1,7) 122.553 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.6491 -DE/DX = 0.0 ! ! A8 A(3,2,6) 108.9877 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5042 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.988 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5047 -DE/DX = 0.0 ! ! A12 A(6,2,8) 122.553 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.1841 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.1842 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -4.3688 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 105.9964 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -116.5934 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 4.3688 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -105.9966 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 116.5939 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 4.3688 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -105.997 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 116.5934 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -4.3688 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 105.9968 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -116.593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.504813 0.174422 0.148337 2 13 0 -0.223499 2.456007 0.148071 3 17 0 -2.519658 2.470551 0.060403 4 17 0 -0.208655 0.159857 0.060722 5 17 0 -3.118460 -0.439048 2.056658 6 17 0 0.390117 3.069974 2.056241 7 35 0 -3.362914 -0.684065 -1.721055 8 35 0 0.634633 3.314006 -1.721533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226457 0.000000 3 Cl 2.297860 2.297878 0.000000 4 Cl 2.297875 2.297859 3.268033 0.000000 5 Cl 2.096330 4.517173 3.579018 3.579025 0.000000 6 Cl 4.517183 2.096329 3.579032 3.579023 4.962193 7 Br 2.228892 4.817635 3.719714 3.719715 3.793535 8 Br 4.817626 2.228895 3.719712 3.719708 6.515048 6 7 8 6 Cl 0.000000 7 Br 6.515061 0.000000 8 Br 3.793537 5.653755 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.613227 0.420513 0.000007 2 13 0 -1.613230 0.420515 -0.000008 3 17 0 0.000003 0.332873 1.634018 4 17 0 -0.000005 0.332872 -1.634015 5 17 0 2.481088 2.328763 0.000002 6 17 0 -2.481104 2.328757 -0.000003 7 35 0 2.826883 -1.448979 -0.000004 8 35 0 -2.826873 -1.448989 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531902 0.2503104 0.1974822 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92899-482.92888-101.60405-101.60405-101.54974 Alpha occ. eigenvalues -- -101.54974 -61.89195 -61.89086 -56.40828 -56.40824 Alpha occ. eigenvalues -- -56.40648 -56.40643 -56.40640 -56.40639 -56.16932 Alpha occ. eigenvalues -- -56.16931 -9.52443 -9.52441 -9.46837 -9.46837 Alpha occ. eigenvalues -- -8.60087 -8.60053 -7.28316 -7.28314 -7.28243 Alpha occ. eigenvalues -- -7.28242 -7.27893 -7.27889 -7.22875 -7.22875 Alpha occ. eigenvalues -- -7.22412 -7.22411 -7.22392 -7.22392 -6.54969 Alpha occ. eigenvalues -- -6.54969 -6.54309 -6.54309 -6.54283 -6.54282 Alpha occ. eigenvalues -- -4.24704 -4.24703 -2.80157 -2.80157 -2.80079 Alpha occ. eigenvalues -- -2.80075 -2.79890 -2.79890 -2.66617 -2.66617 Alpha occ. eigenvalues -- -2.66421 -2.66421 -2.66400 -2.66400 -2.65873 Alpha occ. eigenvalues -- -2.65873 -2.65873 -2.65873 -0.90345 -0.88085 Alpha occ. eigenvalues -- -0.83087 -0.82931 -0.78341 -0.78264 -0.50460 Alpha occ. eigenvalues -- -0.50296 -0.45676 -0.42993 -0.42177 -0.40741 Alpha occ. eigenvalues -- -0.40605 -0.39469 -0.38644 -0.37078 -0.34869 Alpha occ. eigenvalues -- -0.34769 -0.34455 -0.34408 -0.32268 -0.32265 Alpha occ. eigenvalues -- -0.31973 -0.31823 Alpha virt. eigenvalues -- -0.05291 -0.03721 -0.02562 0.01810 0.02264 Alpha virt. eigenvalues -- 0.03195 0.03593 0.05697 0.08103 0.11863 Alpha virt. eigenvalues -- 0.12840 0.14890 0.14952 0.17312 0.17700 Alpha virt. eigenvalues -- 0.19317 0.26174 0.29399 0.29771 0.31337 Alpha virt. eigenvalues -- 0.31790 0.32820 0.34120 0.36551 0.37497 Alpha virt. eigenvalues -- 0.38648 0.38877 0.41352 0.41813 0.43363 Alpha virt. eigenvalues -- 0.44216 0.44283 0.44670 0.46512 0.46563 Alpha virt. eigenvalues -- 0.47787 0.50240 0.51807 0.52824 0.54319 Alpha virt. eigenvalues -- 0.54427 0.54479 0.55369 0.55780 0.56267 Alpha virt. eigenvalues -- 0.57631 0.57731 0.61215 0.61448 0.64259 Alpha virt. eigenvalues -- 0.64746 0.65137 0.65439 0.65885 0.67019 Alpha virt. eigenvalues -- 0.70785 0.72531 0.75461 0.80656 0.82532 Alpha virt. eigenvalues -- 0.84776 0.85303 0.86405 0.86546 0.86876 Alpha virt. eigenvalues -- 0.89634 0.90072 0.91725 0.96129 0.96290 Alpha virt. eigenvalues -- 0.96551 0.96749 1.01154 1.02277 1.09203 Alpha virt. eigenvalues -- 1.09714 1.10417 1.15166 1.26193 1.26503 Alpha virt. eigenvalues -- 1.67531 1.73080 2.04455 2.05011 4.20710 Alpha virt. eigenvalues -- 4.23711 4.27668 4.27951 8.73302 8.79561 Alpha virt. eigenvalues -- 75.69526 76.89570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273784 -0.033631 0.196889 0.196882 0.414366 -0.003890 2 Al -0.033631 11.273784 0.196882 0.196889 -0.003889 0.414367 3 Cl 0.196889 0.196882 16.892134 -0.048819 -0.019341 -0.019340 4 Cl 0.196882 0.196889 -0.048819 16.892131 -0.019341 -0.019341 5 Cl 0.414366 -0.003889 -0.019341 -0.019341 16.839533 -0.000012 6 Cl -0.003890 0.414367 -0.019340 -0.019341 -0.000012 16.839530 7 Br 0.465841 -0.003727 -0.019170 -0.019170 -0.017680 -0.000003 8 Br -0.003727 0.465840 -0.019170 -0.019170 -0.000003 -0.017680 7 8 1 Al 0.465841 -0.003727 2 Al -0.003727 0.465840 3 Cl -0.019170 -0.019170 4 Cl -0.019170 -0.019170 5 Cl -0.017680 -0.000003 6 Cl -0.000003 -0.017680 7 Br 34.733715 -0.000016 8 Br -0.000016 34.733719 Mulliken charges: 1 1 Al 0.493485 2 Al 0.493486 3 Cl -0.160064 4 Cl -0.160062 5 Cl -0.193633 6 Cl -0.193631 7 Br -0.139790 8 Br -0.139792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493485 2 Al 0.493486 3 Cl -0.160064 4 Cl -0.160062 5 Cl -0.193633 6 Cl -0.193631 7 Br -0.139790 8 Br -0.139792 Electronic spatial extent (au): = 4781.4643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.1390 Z= 0.0000 Tot= 1.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8363 YY= -118.5390 ZZ= -108.9157 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4060 YY= -3.1087 ZZ= 6.5146 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -93.1487 ZZZ= 0.0000 XYY= 0.0000 XXY= -39.5919 XXZ= 0.0000 XZZ= 0.0001 YZZ= -23.7947 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.1212 YYYY= -1459.6540 ZZZZ= -523.6553 XXXY= -0.0006 XXXZ= -0.0004 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -788.2729 XXZZ= -610.6226 YYZZ= -336.8634 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.675087674239D+03 E-N=-2.114630216597D+04 KE= 7.430276126144D+03 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|WD812| 05-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Al2Cl4Br2_opt||0,1|Al,-2.5048129162,0.1744220635,0.14833694 19|Al,-0.223499018,2.4560071831,0.1480713028|Cl,-2.5196576082,2.470551 1555,0.0604029837|Cl,-0.2086550161,0.1598570381,0.0607221523|Cl,-3.118 4604601,-0.4390478834,2.0566584602|Cl,0.3901174658,3.0699744569,2.0562 4117|Br,-3.3629138366,-0.6840645054,-1.7210545612|Br,0.6346325594,3.31 40061318,-1.7215334796||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.53 7673|RMSD=1.981e-009|RMSF=6.569e-007|Dipole=0.0000056,-0.0000613,-0.44 81073|Quadrupole=1.1561183,1.1550943,-2.3112126,-3.6878541,0.0005624,- 0.0004314|PG=C01 [X(Al2Br2Cl4)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 11 minutes 26.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 05 13:59:25 2015.