Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4088. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 5 optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.09119 0. 0. Al -1.09119 0. 0. Cl -2.3842 0. -1.82913 Cl 0. 1.09119 0. Br 0. -1.09119 0. Cl -2.3842 0. 1.82913 Cl 2.3842 0. 1.82913 Br 2.47079 0. -1.95162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5432 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0898 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0898 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.0898 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0898 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4872 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0898 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0898 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.4872 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.0 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0898 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.0898 estimate D2E/DX2 ! ! A13 A(1,4,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,5,2) 90.0 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,4,2) -116.5583 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 116.5583 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,5,2) 116.5583 estimate D2E/DX2 ! ! D6 D(8,1,5,2) -116.5583 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -116.5583 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,4,1) 116.5583 estimate D2E/DX2 ! ! D10 D(3,2,5,1) 116.5583 estimate D2E/DX2 ! ! D11 D(4,2,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,5,1) -116.5583 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091191 0.000000 0.000000 2 13 0 -1.091191 0.000000 0.000000 3 17 0 -2.384201 0.000000 -1.829132 4 17 0 0.000000 1.091191 0.000000 5 35 0 0.000000 -1.091191 0.000000 6 17 0 -2.384201 0.000000 1.829132 7 17 0 2.384201 0.000000 1.829132 8 35 0 2.470787 0.000000 -1.951619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182383 0.000000 3 Cl 3.927350 2.240000 0.000000 4 Cl 1.543178 1.543178 3.197005 0.000000 5 Br 1.543178 1.543178 3.197005 2.182383 0.000000 6 Cl 3.927350 2.240000 3.658265 3.197005 3.197005 7 Cl 2.240000 3.927350 6.010039 3.197005 3.197005 8 Br 2.390000 4.061589 4.856533 3.332312 3.332312 6 7 8 6 Cl 0.000000 7 Cl 4.768403 0.000000 8 Br 6.153453 3.781742 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 0.699964 0.469260 -0.115954 2 13 0 -1.371330 -0.217869 -0.135710 3 17 0 -2.022908 -2.360942 -0.118794 4 17 0 -0.320932 0.112599 -1.216845 5 35 0 -0.350434 0.138792 0.965181 6 17 0 -3.174136 1.110988 -0.176036 7 17 0 1.351542 2.612332 -0.132870 8 35 0 2.623494 -0.948583 -0.072927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7377762 0.3863281 0.2911383 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 171.1019747841 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.89D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.6301028154 A.U. after 13 cycles NFock= 13 Conv=0.68D-09 -V/T= 3.4759 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33617 -1.07636 -0.84767 -0.83462 -0.82969 Alpha occ. eigenvalues -- -0.79227 -0.72782 -0.68681 -0.65046 -0.64482 Alpha occ. eigenvalues -- -0.53948 -0.46424 -0.44342 -0.41508 -0.40872 Alpha occ. eigenvalues -- -0.37106 -0.36170 -0.35826 -0.35006 -0.34797 Alpha occ. eigenvalues -- -0.34392 -0.33778 -0.32477 -0.32100 Alpha virt. eigenvalues -- -0.05409 -0.01576 -0.00522 0.00262 0.02763 Alpha virt. eigenvalues -- 0.05252 0.05890 0.09289 0.10493 0.12447 Alpha virt. eigenvalues -- 0.14373 0.16564 0.27410 0.32240 0.38934 Alpha virt. eigenvalues -- 0.43222 0.48534 0.51606 0.53736 0.55576 Alpha virt. eigenvalues -- 0.60644 0.62161 0.68428 0.69712 0.72872 Alpha virt. eigenvalues -- 0.73975 0.75924 0.78594 0.79931 0.80829 Alpha virt. eigenvalues -- 0.82009 0.84196 7.41365 7.46769 8.18227 Alpha virt. eigenvalues -- 9.22681 9.60548 12.70375 19.22294 19.88247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.333090 -1.466776 -0.029700 -0.055429 0.159014 -0.036855 2 Al -1.466776 3.185422 0.410614 0.030106 0.249388 0.422217 3 Cl -0.029700 0.410614 7.005246 -0.046286 -0.054990 -0.019091 4 Cl -0.055429 0.030106 -0.046286 7.861787 -0.807152 -0.046819 5 Br 0.159014 0.249388 -0.054990 -0.807152 7.239618 -0.056946 6 Cl -0.036855 0.422217 -0.019091 -0.046819 -0.056946 7.004015 7 Cl 0.420900 -0.036366 -0.000018 -0.046094 -0.055198 0.000123 8 Br 0.480593 -0.048604 0.000160 -0.051933 -0.061842 -0.000042 7 8 1 Al 0.420900 0.480593 2 Al -0.036366 -0.048604 3 Cl -0.000018 0.000160 4 Cl -0.046094 -0.051933 5 Br -0.055198 -0.061842 6 Cl 0.000123 -0.000042 7 Cl 7.001215 -0.023070 8 Br -0.023070 6.909801 Mulliken charges: 1 1 Al 0.195164 2 Al 0.253999 3 Cl -0.265934 4 Cl 0.161820 5 Br 0.388106 6 Cl -0.266601 7 Cl -0.261492 8 Br -0.205062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.195164 2 Al 0.253999 3 Cl -0.265934 4 Cl 0.161820 5 Br 0.388106 6 Cl -0.266601 7 Cl -0.261492 8 Br -0.205062 Electronic spatial extent (au): = 1282.3064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3491 Y= -0.1503 Z= 0.5760 Tot= 0.6901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.5223 YY= -116.0399 ZZ= -96.8625 XY= -3.8452 XZ= -0.5189 YZ= 0.2545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3808 YY= -3.8984 ZZ= 15.2791 XY= -3.8452 XZ= -0.5189 YZ= 0.2545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.4191 YYY= -29.5807 ZZZ= 28.7810 XYY= 27.2616 XXY= -11.5405 XXZ= 13.6345 XZZ= 20.2449 YZZ= -7.2667 YYZ= 12.1602 XYZ= 0.3164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2347.8038 YYYY= -1332.7340 ZZZZ= -320.0947 XXXY= -73.5937 XXXZ= -23.4086 YYYX= -135.2605 YYYZ= 7.3811 ZZZX= -16.1705 ZZZY= 6.3285 XXYY= -625.1983 XXZZ= -407.3315 YYZZ= -262.1115 XXYZ= 3.2686 YYXZ= -6.3079 ZZXY= -23.7141 N-N= 1.711019747841D+02 E-N=-5.165439542232D+02 KE= 3.579755174613D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1.265532509 0.192304766 0.001801595 2 13 -1.266499523 0.192418389 -0.000143659 3 17 0.004095327 0.002138974 0.008750091 4 17 -0.001821520 1.253798728 0.001298545 5 35 -0.001594484 -1.646958327 0.001264416 6 17 0.003593593 0.002141076 -0.008365572 7 17 -0.003968789 0.002155426 -0.007906057 8 35 0.000662886 0.002000968 0.003300641 ------------------------------------------------------------------- Cartesian Forces: Max 1.646958327 RMS 0.561411115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.073272448 RMS 0.333059924 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 0.10827 0.15850 0.17088 0.17088 Eigenvalues --- 0.17088 0.18585 0.18657 0.18700 0.18762 Eigenvalues --- 0.19464 0.19723 0.20232 0.25000 1.16701 Eigenvalues --- 1.20908 2.55698 2.61329 RFO step: Lambda=-1.26329519D+00 EMin= 8.88201643D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04789236 RMS(Int)= 0.00081077 Iteration 2 RMS(Cart)= 0.00109288 RMS(Int)= 0.00047435 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00047435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91618 0.84546 0.00000 0.09357 0.09299 3.00917 R2 2.91618 1.07327 0.00000 0.18440 0.18496 3.10114 R3 4.23299 -0.00875 0.00000 -0.00274 -0.00274 4.23025 R4 4.51645 -0.00231 0.00000 -0.00077 -0.00077 4.51568 R5 4.23299 -0.00951 0.00000 -0.00298 -0.00298 4.23001 R6 2.91618 0.84346 0.00000 0.09332 0.09274 3.00892 R7 2.91618 1.07160 0.00000 0.18406 0.18462 3.10081 R8 4.23299 -0.00891 0.00000 -0.00279 -0.00279 4.23020 A1 1.57080 0.08228 0.00000 0.02468 0.02466 1.59546 A2 1.99124 -0.02217 0.00000 -0.00658 -0.00660 1.98464 A3 1.99124 -0.02004 0.00000 -0.00592 -0.00595 1.98529 A4 1.99124 -0.01562 0.00000 -0.00453 -0.00453 1.98672 A5 1.99124 -0.01356 0.00000 -0.00389 -0.00389 1.98736 A6 1.91091 -0.00173 0.00000 -0.00091 -0.00096 1.90995 A7 1.99124 -0.02133 0.00000 -0.00628 -0.00630 1.98494 A8 1.99124 -0.01483 0.00000 -0.00424 -0.00424 1.98700 A9 1.91091 -0.00137 0.00000 -0.00081 -0.00086 1.91005 A10 1.57080 0.08354 0.00000 0.02488 0.02486 1.59565 A11 1.99124 -0.02166 0.00000 -0.00637 -0.00640 1.98485 A12 1.99124 -0.01516 0.00000 -0.00433 -0.00433 1.98691 A13 1.57080 -0.00474 0.00000 0.00635 0.00459 1.57539 A14 1.57080 -0.16109 0.00000 -0.05591 -0.05411 1.51668 D1 0.00000 -0.00058 0.00000 -0.00018 -0.00018 -0.00018 D2 -2.03433 -0.01929 0.00000 -0.00598 -0.00594 -2.04027 D3 2.03433 0.02092 0.00000 0.00649 0.00646 2.04078 D4 0.00000 0.00058 0.00000 0.00018 0.00018 0.00018 D5 2.03433 0.01344 0.00000 0.00414 0.00413 2.03846 D6 -2.03433 -0.01512 0.00000 -0.00467 -0.00467 -2.03899 D7 -2.03433 -0.01983 0.00000 -0.00611 -0.00607 -2.04040 D8 0.00000 0.00058 0.00000 0.00018 0.00018 0.00018 D9 2.03433 0.02055 0.00000 0.00635 0.00631 2.04064 D10 2.03433 0.01402 0.00000 0.00429 0.00428 2.03861 D11 0.00000 -0.00058 0.00000 -0.00018 -0.00018 -0.00018 D12 -2.03433 -0.01474 0.00000 -0.00452 -0.00451 -2.03884 Item Value Threshold Converged? Maximum Force 1.073272 0.000015 NO RMS Force 0.333060 0.000010 NO Maximum Displacement 0.194191 0.000060 NO RMS Displacement 0.047354 0.000040 NO Predicted change in Energy=-4.971256D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.128432 -0.002851 -0.000334 2 13 0 -1.128613 -0.002449 0.000225 3 17 0 -2.421662 0.019142 -1.826821 4 17 0 0.000016 1.120701 -0.000265 5 35 0 -0.000433 -1.193953 0.000471 6 17 0 -2.421012 0.020296 1.827840 7 17 0 2.421046 0.019419 1.827167 8 35 0 2.508812 0.019694 -1.950769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.257045 0.000000 3 Cl 3.992456 2.238423 0.000000 4 Cl 1.592386 1.592253 3.227114 0.000000 5 Br 1.641055 1.640876 3.266947 2.314654 0.000000 6 Cl 3.992657 2.238523 3.654661 3.227109 3.266938 7 Cl 2.238550 3.992277 6.066585 3.227029 3.266902 8 Br 2.389593 4.127678 4.932032 3.363144 3.402438 6 7 8 6 Cl 0.000000 7 Cl 4.842058 0.000000 8 Br 6.211364 3.778956 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 0.738772 0.468228 -0.121124 2 13 0 -1.413381 -0.211367 -0.146435 3 17 0 -2.095805 -2.343230 -0.145426 4 17 0 -0.318496 0.110385 -1.256829 5 35 0 -0.357559 0.147785 1.057194 6 17 0 -3.195502 1.141251 -0.220300 7 17 0 1.421372 2.599694 -0.165997 8 35 0 2.642509 -0.975696 -0.089090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7158286 0.3708514 0.2851740 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 167.6653946275 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.33D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000971 0.000453 0.006397 Ang= 0.74 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.1190691205 A.U. after 15 cycles NFock= 15 Conv=0.21D-09 -V/T= 3.5227 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.959911380 0.084403231 0.001049973 2 13 -0.961079774 0.084921939 0.000131350 3 17 0.004996445 0.001223883 0.008379546 4 17 -0.001379431 1.005368709 0.000965971 5 35 -0.001597252 -1.179624345 0.001626780 6 17 0.004574224 0.001236565 -0.008098382 7 17 -0.004877703 0.001239214 -0.007562754 8 35 -0.000547888 0.001230803 0.003507516 ------------------------------------------------------------------- Cartesian Forces: Max 1.179624345 RMS 0.421406879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.770637999 RMS 0.249607593 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= -4.89D-01 DEPred=-4.97D-01 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0104D-01 Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05829894 RMS(Int)= 0.03922060 Iteration 2 RMS(Cart)= 0.03902683 RMS(Int)= 0.00257228 Iteration 3 RMS(Cart)= 0.00068626 RMS(Int)= 0.00254402 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00254402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00917 0.67873 0.18598 0.00000 0.18316 3.19233 R2 3.10114 0.77064 0.36992 0.00000 0.37252 3.47366 R3 4.23025 -0.00898 -0.00548 0.00000 -0.00548 4.22477 R4 4.51568 -0.00317 -0.00154 0.00000 -0.00154 4.51414 R5 4.23001 -0.00971 -0.00596 0.00000 -0.00596 4.22405 R6 3.00892 0.67704 0.18548 0.00000 0.18265 3.19158 R7 3.10081 0.76920 0.36925 0.00000 0.37184 3.47264 R8 4.23020 -0.00924 -0.00558 0.00000 -0.00558 4.22462 A1 1.59546 0.05099 0.04932 0.00000 0.04900 1.64446 A2 1.98464 -0.01435 -0.01320 0.00000 -0.01326 1.97138 A3 1.98529 -0.01233 -0.01190 0.00000 -0.01202 1.97327 A4 1.98672 -0.01024 -0.00905 0.00000 -0.00899 1.97773 A5 1.98736 -0.00819 -0.00777 0.00000 -0.00774 1.97961 A6 1.90995 -0.00079 -0.00193 0.00000 -0.00224 1.90771 A7 1.98494 -0.01352 -0.01261 0.00000 -0.01270 1.97224 A8 1.98700 -0.00943 -0.00848 0.00000 -0.00841 1.97859 A9 1.91005 -0.00040 -0.00172 0.00000 -0.00204 1.90801 A10 1.59565 0.05201 0.04972 0.00000 0.04938 1.64504 A11 1.98485 -0.01383 -0.01279 0.00000 -0.01287 1.97197 A12 1.98691 -0.00973 -0.00867 0.00000 -0.00862 1.97829 A13 1.57539 -0.03058 0.00919 0.00000 -0.00023 1.57516 A14 1.51668 -0.07241 -0.10822 0.00000 -0.09816 1.41852 D1 -0.00018 -0.00056 -0.00037 0.00000 -0.00039 -0.00058 D2 -2.04027 -0.01124 -0.01188 0.00000 -0.01162 -2.05189 D3 2.04078 0.01297 0.01291 0.00000 0.01266 2.05345 D4 0.00018 0.00054 0.00036 0.00000 0.00036 0.00054 D5 2.03846 0.00774 0.00826 0.00000 0.00816 2.04662 D6 -2.03899 -0.00948 -0.00933 0.00000 -0.00927 -2.04826 D7 -2.04040 -0.01177 -0.01215 0.00000 -0.01188 -2.05227 D8 0.00018 0.00056 0.00037 0.00000 0.00039 0.00058 D9 2.04064 0.01247 0.01262 0.00000 0.01237 2.05300 D10 2.03861 0.00833 0.00856 0.00000 0.00848 2.04709 D11 -0.00018 -0.00054 -0.00036 0.00000 -0.00036 -0.00054 D12 -2.03884 -0.00898 -0.00902 0.00000 -0.00892 -2.04776 Item Value Threshold Converged? Maximum Force 0.770638 0.000015 NO RMS Force 0.249608 0.000010 NO Maximum Displacement 0.388553 0.000060 NO RMS Displacement 0.091486 0.000040 NO Predicted change in Energy=-5.367259D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.196721 -0.005450 -0.001020 2 13 0 -1.197250 -0.004312 0.000678 3 17 0 -2.489760 0.054233 -1.822073 4 17 0 0.000019 1.186889 -0.000749 5 35 0 -0.001342 -1.399566 0.001563 6 17 0 -2.487967 0.057420 1.824962 7 17 0 2.487988 0.054955 1.823016 8 35 0 2.578176 0.055831 -1.948864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.393971 0.000000 3 Cl 4.112170 2.235270 0.000000 4 Cl 1.689310 1.688909 3.286204 0.000000 5 Br 1.838184 1.837643 3.410485 2.586456 0.000000 6 Cl 4.112795 2.235570 3.647037 3.286182 3.410409 7 Cl 2.235649 4.111618 6.169656 3.285937 3.410291 8 Br 2.388780 4.249490 5.069523 3.423644 3.546303 6 7 8 6 Cl 0.000000 7 Cl 4.975955 0.000000 8 Br 6.317243 3.772958 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 0.809066 0.465664 -0.135421 2 13 0 -1.489685 -0.201822 -0.171492 3 17 0 -2.220753 -2.314050 -0.193096 4 17 0 -0.313024 0.101302 -1.344521 5 35 0 -0.373253 0.168561 1.240359 6 17 0 -3.236334 1.186853 -0.307781 7 17 0 1.541261 2.575770 -0.232756 8 35 0 2.680067 -1.019356 -0.116974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6713470 0.3429303 0.2746775 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 161.5352250601 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1138. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.56D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.002805 0.001077 0.010183 Ang= 1.22 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -89.7433515708 A.U. after 14 cycles NFock= 14 Conv=0.54D-09 -V/T= 3.5969 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1138. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.575108183 -0.031933504 0.000235112 2 13 -0.576334019 -0.031327223 0.000457329 3 17 0.006321186 -0.000162830 0.007205537 4 17 -0.000912741 0.648226264 0.000618727 5 35 -0.001481589 -0.584517707 0.001605398 6 17 0.006071486 -0.000153350 -0.007114889 7 17 -0.006191169 -0.000153660 -0.006427879 8 35 -0.002581337 0.000022009 0.003420664 ------------------------------------------------------------------- Cartesian Forces: Max 0.648226264 RMS 0.243845358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.447961543 RMS 0.143945385 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 0.842 Quartic linear search produced a step of 1.68303. Iteration 1 RMS(Cart)= 0.06029503 RMS(Int)= 0.10448045 Iteration 2 RMS(Cart)= 0.05435042 RMS(Int)= 0.04825088 Iteration 3 RMS(Cart)= 0.04450853 RMS(Int)= 0.00602469 Iteration 4 RMS(Cart)= 0.00060936 RMS(Int)= 0.00601584 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00601584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19233 0.44796 0.30826 0.00000 0.30258 3.49491 R2 3.47366 0.38958 0.62697 0.00000 0.63182 4.10549 R3 4.22477 -0.00882 -0.00922 0.00000 -0.00922 4.21554 R4 4.51414 -0.00428 -0.00259 0.00000 -0.00259 4.51155 R5 4.22405 -0.00953 -0.01003 0.00000 -0.01003 4.21402 R6 3.19158 0.44667 0.30741 0.00000 0.30171 3.49329 R7 3.47264 0.38824 0.62581 0.00000 0.63065 4.10329 R8 4.22462 -0.00932 -0.00939 0.00000 -0.00939 4.21522 A1 1.64446 0.00454 0.08247 0.00000 0.08108 1.72554 A2 1.97138 -0.00264 -0.02232 0.00000 -0.02239 1.94899 A3 1.97327 -0.00085 -0.02023 0.00000 -0.02046 1.95281 A4 1.97773 -0.00224 -0.01513 0.00000 -0.01485 1.96288 A5 1.97961 -0.00036 -0.01303 0.00000 -0.01286 1.96675 A6 1.90771 0.00157 -0.00378 0.00000 -0.00472 1.90299 A7 1.97224 -0.00188 -0.02137 0.00000 -0.02152 1.95073 A8 1.97859 -0.00147 -0.01416 0.00000 -0.01391 1.96468 A9 1.90801 0.00195 -0.00344 0.00000 -0.00439 1.90362 A10 1.64504 0.00532 0.08311 0.00000 0.08169 1.72673 A11 1.97197 -0.00217 -0.02167 0.00000 -0.02180 1.95017 A12 1.97829 -0.00175 -0.01451 0.00000 -0.01429 1.96400 A13 1.57516 -0.03138 -0.00038 0.00000 -0.02248 1.55268 A14 1.41852 0.02152 -0.16521 0.00000 -0.14029 1.27824 D1 -0.00058 -0.00050 -0.00066 0.00000 -0.00072 -0.00130 D2 -2.05189 0.00049 -0.01956 0.00000 -0.01871 -2.07060 D3 2.05345 0.00119 0.02131 0.00000 0.02052 2.07397 D4 0.00054 0.00047 0.00060 0.00000 0.00062 0.00116 D5 2.04662 -0.00082 0.01373 0.00000 0.01337 2.05999 D6 -2.04826 -0.00083 -0.01560 0.00000 -0.01537 -2.06363 D7 -2.05227 -0.00003 -0.01999 0.00000 -0.01913 -2.07141 D8 0.00058 0.00050 0.00066 0.00000 0.00072 0.00130 D9 2.05300 0.00061 0.02082 0.00000 0.02000 2.07300 D10 2.04709 -0.00026 0.01427 0.00000 0.01397 2.06106 D11 -0.00054 -0.00047 -0.00060 0.00000 -0.00062 -0.00116 D12 -2.04776 -0.00027 -0.01502 0.00000 -0.01470 -2.06246 Item Value Threshold Converged? Maximum Force 0.447962 0.000015 NO RMS Force 0.143945 0.000010 NO Maximum Displacement 0.652683 0.000060 NO RMS Displacement 0.146622 0.000040 NO Predicted change in Energy=-2.193814D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.295001 -0.002797 -0.002236 2 13 0 -1.296078 -0.000611 0.001421 3 17 0 -2.587212 0.105140 -1.813662 4 17 0 -0.000040 1.317523 -0.001451 5 35 0 -0.002978 -1.744951 0.003766 6 17 0 -2.583866 0.111046 1.819307 7 17 0 2.583660 0.106335 1.815393 8 35 0 2.678098 0.108315 -1.945024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.591083 0.000000 3 Cl 4.285381 2.229963 0.000000 4 Cl 1.849426 1.848568 3.383407 0.000000 5 Br 2.172531 2.171367 3.661167 3.062481 0.000000 6 Cl 4.286793 2.230600 3.632975 3.383328 3.660861 7 Cl 2.230768 4.284192 6.317274 3.382810 3.660594 8 Br 2.387410 4.426578 5.266949 3.523079 3.797440 6 7 8 6 Cl 0.000000 7 Cl 5.167530 0.000000 8 Br 6.469812 3.761603 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 0.909113 0.458835 -0.170342 2 13 0 -1.597627 -0.194891 -0.221448 3 17 0 -2.385041 -2.281021 -0.249284 4 17 0 -0.300746 0.065646 -1.512736 5 35 0 -0.404180 0.221865 1.544008 6 17 0 -3.298001 1.229095 -0.459286 7 17 0 1.700457 2.536137 -0.357200 8 35 0 2.740389 -1.072689 -0.146070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5971800 0.3034028 0.2604014 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 152.9632238674 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 6.47D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.009317 0.002447 0.011859 Ang= 1.75 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.2136874117 A.U. after 14 cycles NFock= 14 Conv=0.55D-09 -V/T= 3.6778 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1133. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.268009925 -0.082255358 -0.000365554 2 13 -0.268907591 -0.081996346 0.000609452 3 17 0.007933886 -0.001635915 0.005114398 4 17 -0.000699470 0.315161743 0.000473425 5 35 -0.001117487 -0.144594375 0.000925971 6 17 0.007890020 -0.001657331 -0.005222086 7 17 -0.007760049 -0.001619365 -0.004407335 8 35 -0.005349234 -0.001403051 0.002871728 ------------------------------------------------------------------- Cartesian Forces: Max 0.315161743 RMS 0.107659355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232816454 RMS 0.063544450 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 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00114. Iteration 1 RMS(Cart)= 0.06032938 RMS(Int)= 0.10625416 Iteration 2 RMS(Cart)= 0.05031400 RMS(Int)= 0.05187911 Iteration 3 RMS(Cart)= 0.04364524 RMS(Int)= 0.00562690 Iteration 4 RMS(Cart)= 0.00112548 RMS(Int)= 0.00542337 Iteration 5 RMS(Cart)= 0.00000645 RMS(Int)= 0.00542337 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00542337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49491 0.23282 0.30292 0.00000 0.29856 3.79346 R2 4.10549 0.10815 0.63254 0.00000 0.63605 4.74153 R3 4.21554 -0.00815 -0.00924 0.00000 -0.00924 4.20631 R4 4.51155 -0.00550 -0.00259 0.00000 -0.00259 4.50896 R5 4.21402 -0.00883 -0.01004 0.00000 -0.01004 4.20398 R6 3.49329 0.23181 0.30205 0.00000 0.29768 3.79097 R7 4.10329 0.10681 0.63137 0.00000 0.63485 4.73814 R8 4.21522 -0.00889 -0.00940 0.00000 -0.00940 4.20582 A1 1.72554 -0.02925 0.08117 0.00000 0.07949 1.80503 A2 1.94899 0.00625 -0.02242 0.00000 -0.02250 1.92649 A3 1.95281 0.00773 -0.02049 0.00000 -0.02076 1.93205 A4 1.96288 0.00276 -0.01487 0.00000 -0.01455 1.94833 A5 1.96675 0.00410 -0.01288 0.00000 -0.01272 1.95403 A6 1.90299 0.00618 -0.00472 0.00000 -0.00585 1.89714 A7 1.95073 0.00685 -0.02154 0.00000 -0.02171 1.92901 A8 1.96468 0.00338 -0.01392 0.00000 -0.01366 1.95102 A9 1.90362 0.00645 -0.00440 0.00000 -0.00554 1.89808 A10 1.72673 -0.02862 0.08179 0.00000 0.08009 1.80682 A11 1.95017 0.00660 -0.02182 0.00000 -0.02199 1.92818 A12 1.96400 0.00310 -0.01431 0.00000 -0.01407 1.94993 A13 1.55268 -0.00116 -0.02251 0.00000 -0.04226 1.51042 A14 1.27824 0.05903 -0.14045 0.00000 -0.11733 1.16091 D1 -0.00130 -0.00038 -0.00072 0.00000 -0.00078 -0.00208 D2 -2.07060 0.00971 -0.01873 0.00000 -0.01772 -2.08833 D3 2.07397 -0.00852 0.02055 0.00000 0.01962 2.09359 D4 0.00116 0.00037 0.00062 0.00000 0.00066 0.00181 D5 2.05999 -0.00745 0.01339 0.00000 0.01300 2.07299 D6 -2.06363 0.00612 -0.01539 0.00000 -0.01514 -2.07877 D7 -2.07141 0.00927 -0.01915 0.00000 -0.01816 -2.08956 D8 0.00130 0.00038 0.00072 0.00000 0.00078 0.00208 D9 2.07300 -0.00891 0.02002 0.00000 0.01905 2.09205 D10 2.06106 -0.00700 0.01399 0.00000 0.01367 2.07473 D11 -0.00116 -0.00037 -0.00062 0.00000 -0.00066 -0.00181 D12 -2.06246 0.00664 -0.01471 0.00000 -0.01438 -2.07683 Item Value Threshold Converged? Maximum Force 0.232816 0.000015 NO RMS Force 0.063544 0.000010 NO Maximum Displacement 0.652193 0.000060 NO RMS Displacement 0.140561 0.000040 NO Predicted change in Energy=-1.210172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.374715 0.005802 -0.003510 2 13 0 -1.376305 0.008821 0.002105 3 17 0 -2.666665 0.148267 -1.804714 4 17 0 -0.000157 1.468483 -0.002038 5 35 0 -0.004719 -2.090077 0.006301 6 17 0 -2.662156 0.156191 1.812704 7 17 0 2.661474 0.149677 1.807041 8 35 0 2.760398 0.152836 -1.940376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.751027 0.000000 3 Cl 4.426894 2.224650 0.000000 4 Cl 2.007415 2.006094 3.478919 0.000000 5 Br 2.509112 2.507316 3.921213 3.558573 0.000000 6 Cl 4.429174 2.225623 3.617429 3.478740 3.920558 7 Cl 2.225881 4.425076 6.436913 3.477974 3.920172 8 Br 2.386040 4.572338 5.428760 3.620600 4.057843 6 7 8 6 Cl 0.000000 7 Cl 5.323637 0.000000 8 Br 6.594673 3.748724 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 0.990378 0.442957 -0.224353 2 13 0 -1.682876 -0.204609 -0.274552 3 17 0 -2.507565 -2.270294 -0.230945 4 17 0 -0.282297 -0.036406 -1.700911 5 35 0 -0.442160 0.346695 1.833367 6 17 0 -3.348981 1.223214 -0.647134 7 17 0 1.822916 2.481446 -0.549913 8 35 0 2.795681 -1.114233 -0.128307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5270177 0.2711788 0.2492704 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 146.0006249337 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1124. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.78D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 0.025715 0.003553 0.007621 Ang= 3.10 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3663722820 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 3.7242 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1124. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.137460355 -0.068979872 -0.000783533 2 13 -0.137768246 -0.068993008 0.000585532 3 17 0.009116969 -0.002633446 0.003335135 4 17 -0.000730808 0.147819566 0.000468150 5 35 -0.000850278 0.000491038 0.000362882 6 17 0.009183242 -0.002670268 -0.003550986 7 17 -0.008929332 -0.002573846 -0.002734148 8 35 -0.007481901 -0.002460165 0.002316969 ------------------------------------------------------------------- Cartesian Forces: Max 0.147819566 RMS 0.053856912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120126720 RMS 0.032713810 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00078. Iteration 1 RMS(Cart)= 0.06161095 RMS(Int)= 0.10743094 Iteration 2 RMS(Cart)= 0.04723929 RMS(Int)= 0.05442194 Iteration 3 RMS(Cart)= 0.04102153 RMS(Int)= 0.00606376 Iteration 4 RMS(Cart)= 0.00376422 RMS(Int)= 0.00374233 Iteration 5 RMS(Cart)= 0.00000942 RMS(Int)= 0.00374233 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00374233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79346 0.12013 0.29879 0.00000 0.29622 4.08969 R2 4.74153 0.01376 0.63654 0.00000 0.63850 5.38004 R3 4.20631 -0.00755 -0.00924 0.00000 -0.00924 4.19706 R4 4.50896 -0.00638 -0.00259 0.00000 -0.00259 4.50637 R5 4.20398 -0.00816 -0.01005 0.00000 -0.01005 4.19393 R6 3.79097 0.11915 0.29791 0.00000 0.29534 4.08631 R7 4.73814 0.01241 0.63535 0.00000 0.63730 5.37544 R8 4.20582 -0.00837 -0.00941 0.00000 -0.00941 4.19641 A1 1.80503 -0.03618 0.07956 0.00000 0.07817 1.88320 A2 1.92649 0.00856 -0.02252 0.00000 -0.02265 1.90383 A3 1.93205 0.00986 -0.02078 0.00000 -0.02110 1.91095 A4 1.94833 0.00258 -0.01456 0.00000 -0.01433 1.93400 A5 1.95403 0.00338 -0.01273 0.00000 -0.01268 1.94136 A6 1.89714 0.01043 -0.00585 0.00000 -0.00691 1.89022 A7 1.92901 0.00903 -0.02173 0.00000 -0.02195 1.90706 A8 1.95102 0.00300 -0.01367 0.00000 -0.01353 1.93749 A9 1.89808 0.01058 -0.00554 0.00000 -0.00662 1.89146 A10 1.80682 -0.03557 0.08015 0.00000 0.07877 1.88559 A11 1.92818 0.00885 -0.02201 0.00000 -0.02223 1.90596 A12 1.94993 0.00274 -0.01408 0.00000 -0.01393 1.93600 A13 1.51042 0.02003 -0.04229 0.00000 -0.05577 1.45465 A14 1.16091 0.05172 -0.11742 0.00000 -0.10118 1.05973 D1 -0.00208 -0.00029 -0.00078 0.00000 -0.00083 -0.00291 D2 -2.08833 0.01288 -0.01774 0.00000 -0.01682 -2.10514 D3 2.09359 -0.01223 0.01963 0.00000 0.01881 2.11239 D4 0.00181 0.00026 0.00066 0.00000 0.00071 0.00252 D5 2.07299 -0.00943 0.01301 0.00000 0.01273 2.08572 D6 -2.07877 0.00840 -0.01515 0.00000 -0.01497 -2.09374 D7 -2.08956 0.01258 -0.01817 0.00000 -0.01728 -2.10685 D8 0.00208 0.00029 0.00078 0.00000 0.00083 0.00292 D9 2.09205 -0.01234 0.01906 0.00000 0.01818 2.11022 D10 2.07473 -0.00906 0.01368 0.00000 0.01344 2.08817 D11 -0.00181 -0.00027 -0.00066 0.00000 -0.00071 -0.00252 D12 -2.07683 0.00881 -0.01439 0.00000 -0.01414 -2.09098 Item Value Threshold Converged? Maximum Force 0.120127 0.000015 NO RMS Force 0.032714 0.000010 NO Maximum Displacement 0.652741 0.000060 NO RMS Displacement 0.136666 0.000040 NO Predicted change in Energy=-2.159320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.437263 0.018191 -0.004822 2 13 0 -1.439337 0.021865 0.002708 3 17 0 -2.730063 0.185721 -1.795240 4 17 0 -0.000319 1.635898 -0.002521 5 35 0 -0.006554 -2.435493 0.009067 6 17 0 -2.724700 0.195125 1.805228 7 17 0 2.723334 0.187158 1.798028 8 35 0 2.826960 0.191535 -1.934935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.876612 0.000000 3 Cl 4.538752 2.219333 0.000000 4 Cl 2.164168 2.162383 3.573284 0.000000 5 Br 2.846992 2.844559 4.188530 4.071412 0.000000 6 Cl 4.541974 2.220643 3.600484 3.572959 4.187441 7 Cl 2.220990 4.536334 6.530782 3.571990 4.187000 8 Br 2.384668 4.688767 5.558782 3.716707 4.325415 6 7 8 6 Cl 0.000000 7 Cl 5.448045 0.000000 8 Br 6.694009 3.734403 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 1.055602 0.342212 -0.372231 2 13 0 -1.746663 -0.299644 -0.271107 3 17 0 -2.596744 -2.256474 0.340137 4 17 0 -0.254084 -0.617381 -1.803149 5 35 0 -0.490551 0.997858 1.926661 6 17 0 -3.386942 0.948741 -1.097107 7 17 0 1.918692 2.171051 -1.290502 8 35 0 2.845069 -1.133125 0.182594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4631167 0.2460072 0.2391735 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 140.2314208705 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1118. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.30D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989039 0.147492 0.005568 0.003990 Ang= 16.98 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3972368838 A.U. after 15 cycles NFock= 15 Conv=0.33D-09 -V/T= 3.7505 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1118. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.076505109 -0.042367845 -0.001162015 2 13 -0.076256450 -0.042344689 0.000530318 3 17 0.009780372 -0.003416813 0.001677094 4 17 -0.000782421 0.056398851 0.000444777 5 35 -0.000629295 0.041794702 0.000043698 6 17 0.009915259 -0.003465127 -0.001981643 7 17 -0.009608202 -0.003307267 -0.001221895 8 35 -0.008924373 -0.003291812 0.001669666 ------------------------------------------------------------------- Cartesian Forces: Max 0.076505109 RMS 0.029303767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056198602 RMS 0.019964518 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06933 0.08884 0.10733 0.14157 0.17088 Eigenvalues --- 0.17088 0.17092 0.17586 0.18848 0.19311 Eigenvalues --- 0.20990 0.21023 0.21025 0.21054 0.25789 Eigenvalues --- 1.19227 2.31414 2.64494 RFO step: Lambda=-2.96233115D-02 EMin= 6.93335260D-02 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.08290449 RMS(Int)= 0.00383046 Iteration 2 RMS(Cart)= 0.00320356 RMS(Int)= 0.00134626 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00134626 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08969 0.05620 -0.00068 0.02222 0.02169 4.11138 R2 5.38004 -0.01480 -0.00146 -0.00935 -0.01092 5.36912 R3 4.19706 -0.00681 0.00002 -0.03393 -0.03391 4.16316 R4 4.50637 -0.00679 0.00001 -0.05746 -0.05745 4.44891 R5 4.19393 -0.00730 0.00002 -0.03637 -0.03635 4.15758 R6 4.08631 0.05518 -0.00068 0.02180 0.02126 4.10757 R7 5.37544 -0.01602 -0.00146 -0.01041 -0.01199 5.36345 R8 4.19641 -0.00762 0.00002 -0.03797 -0.03795 4.15846 A1 1.88320 -0.03476 -0.00018 -0.12714 -0.12825 1.75495 A2 1.90383 0.00894 0.00005 0.02876 0.02583 1.92966 A3 1.91095 0.01009 0.00005 0.03375 0.03098 1.94193 A4 1.93400 0.00093 0.00003 -0.00496 -0.00622 1.92777 A5 1.94136 0.00130 0.00003 -0.00307 -0.00402 1.93734 A6 1.89022 0.01382 0.00002 0.07356 0.07182 1.96204 A7 1.90706 0.00934 0.00005 0.03106 0.02821 1.93527 A8 1.93749 0.00114 0.00003 -0.00342 -0.00456 1.93293 A9 1.89146 0.01388 0.00002 0.07377 0.07204 1.96350 A10 1.88559 -0.03419 -0.00018 -0.12701 -0.12814 1.75745 A11 1.90596 0.00923 0.00005 0.03071 0.02789 1.93385 A12 1.93600 0.00093 0.00003 -0.00414 -0.00524 1.93075 A13 1.45465 0.02994 0.00013 0.14818 0.14999 1.60464 A14 1.05973 0.03902 0.00023 0.10597 0.10640 1.16613 D1 -0.00291 -0.00021 0.00000 -0.00104 -0.00097 -0.00389 D2 -2.10514 0.01406 0.00004 0.06347 0.06425 -2.04090 D3 2.11239 -0.01383 -0.00004 -0.06227 -0.06334 2.04905 D4 0.00252 0.00017 0.00000 0.00082 0.00072 0.00324 D5 2.08572 -0.00986 -0.00003 -0.04556 -0.04407 2.04165 D6 -2.09374 0.00912 0.00003 0.04210 0.04066 -2.05308 D7 -2.10685 0.01392 0.00004 0.06337 0.06427 -2.04258 D8 0.00292 0.00021 0.00000 0.00104 0.00098 0.00389 D9 2.11022 -0.01374 -0.00004 -0.06203 -0.06294 2.04729 D10 2.08817 -0.00955 -0.00003 -0.04467 -0.04322 2.04495 D11 -0.00252 -0.00018 0.00000 -0.00082 -0.00072 -0.00324 D12 -2.09098 0.00937 0.00003 0.04349 0.04206 -2.04892 Item Value Threshold Converged? Maximum Force 0.056199 0.000015 NO RMS Force 0.019965 0.000010 NO Maximum Displacement 0.238778 0.000060 NO RMS Displacement 0.082543 0.000040 NO Predicted change in Energy=-1.644651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.563619 0.039884 -0.007703 2 13 0 -1.563370 0.042800 0.002452 3 17 0 -2.782402 0.170816 -1.824567 4 17 0 0.000136 1.552806 -0.001931 5 35 0 -0.004778 -2.329170 0.007156 6 17 0 -2.775017 0.177750 1.834437 7 17 0 2.775356 0.172450 1.827382 8 35 0 2.873041 0.172664 -1.959712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.127006 0.000000 3 Cl 4.712328 2.200097 0.000000 4 Cl 2.175648 2.173634 3.602001 0.000000 5 Br 2.841215 2.838216 4.161770 3.881989 0.000000 6 Cl 4.715532 2.200561 3.659017 3.600624 4.159065 7 Cl 2.203047 4.708685 6.650218 3.599113 4.159384 8 Br 2.354264 4.852700 5.657058 3.740492 4.290640 6 7 8 6 Cl 0.000000 7 Cl 5.550379 0.000000 8 Br 6.804127 3.788354 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 1.175750 0.427741 -0.312254 2 13 0 -1.877000 -0.249479 -0.328320 3 17 0 -2.668550 -2.288823 -0.093908 4 17 0 -0.279457 -0.203005 -1.801541 5 35 0 -0.469339 0.556626 2.000661 6 17 0 -3.445496 1.210146 -0.830102 7 17 0 1.970747 2.422716 -0.803650 8 35 0 2.878000 -1.177054 -0.048550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4757098 0.2421711 0.2310314 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6551994556 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.61D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994482 -0.104803 -0.002266 0.004201 Ang= -12.04 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4218880169 A.U. after 14 cycles NFock= 14 Conv=0.90D-09 -V/T= 3.7502 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.055083575 -0.040935790 0.000500039 2 13 -0.055051269 -0.041106242 0.000523139 3 17 0.006323436 -0.001834216 0.000345045 4 17 -0.000852206 0.050050457 0.000347267 5 35 -0.000698693 0.039187039 -0.000031758 6 17 0.006320012 -0.001853150 -0.000541751 7 17 -0.006351043 -0.001797285 -0.000069781 8 35 -0.004773811 -0.001710813 -0.001072199 ------------------------------------------------------------------- Cartesian Forces: Max 0.055083575 RMS 0.023831363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048975740 RMS 0.015629202 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= -2.47D-02 DEPred=-1.64D-02 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 8.4853D-01 1.0049D+00 Trust test= 1.50D+00 RLast= 3.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06316 0.08995 0.09271 0.10702 0.14980 Eigenvalues --- 0.17088 0.17088 0.17219 0.18632 0.19582 Eigenvalues --- 0.20034 0.20098 0.20192 0.20204 0.23060 Eigenvalues --- 1.22165 2.06260 2.69093 RFO step: Lambda=-3.19202456D-03 EMin= 6.31618680D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13580023 RMS(Int)= 0.02735539 Iteration 2 RMS(Cart)= 0.04837094 RMS(Int)= 0.00862467 Iteration 3 RMS(Cart)= 0.00123217 RMS(Int)= 0.00857093 Iteration 4 RMS(Cart)= 0.00000706 RMS(Int)= 0.00857093 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00857093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11138 0.04898 0.04339 0.00078 0.04520 4.15658 R2 5.36912 -0.01575 -0.02183 -0.04863 -0.07122 5.29790 R3 4.16316 -0.00366 -0.06782 0.01265 -0.05517 4.10799 R4 4.44891 -0.00186 -0.11491 0.08424 -0.03067 4.41824 R5 4.15758 -0.00390 -0.07270 0.01402 -0.05868 4.09890 R6 4.10757 0.04794 0.04252 0.00035 0.04385 4.15142 R7 5.36345 -0.01699 -0.02397 -0.04977 -0.07457 5.28889 R8 4.15846 -0.00404 -0.07590 0.01498 -0.06092 4.09753 A1 1.75495 -0.02318 -0.25650 -0.00950 -0.27150 1.48346 A2 1.92966 0.00393 0.05166 -0.01315 0.01866 1.94832 A3 1.94193 0.00491 0.06196 -0.00996 0.03329 1.97522 A4 1.92777 0.00032 -0.01245 0.00088 -0.02033 1.90744 A5 1.93734 0.00080 -0.00804 0.00355 -0.01082 1.92652 A6 1.96204 0.00989 0.14363 0.02412 0.15640 2.11844 A7 1.93527 0.00426 0.05642 -0.01236 0.02483 1.96010 A8 1.93293 0.00057 -0.00911 0.00244 -0.01463 1.91831 A9 1.96350 0.00979 0.14408 0.02185 0.15475 2.11825 A10 1.75745 -0.02266 -0.25628 -0.00910 -0.27109 1.48636 A11 1.93385 0.00427 0.05579 -0.01059 0.02669 1.96054 A12 1.93075 0.00052 -0.01049 0.00409 -0.01361 1.91715 A13 1.60464 0.01604 0.29998 0.00386 0.31341 1.91805 A14 1.16613 0.02981 0.21279 0.01474 0.22918 1.39531 D1 -0.00389 -0.00010 -0.00195 0.00034 -0.00108 -0.00496 D2 -2.04090 0.00988 0.12849 0.00944 0.13731 -1.90358 D3 2.04905 -0.00960 -0.12668 -0.00480 -0.13332 1.91573 D4 0.00324 0.00009 0.00143 -0.00027 0.00048 0.00372 D5 2.04165 -0.00717 -0.08814 -0.01976 -0.09737 1.94427 D6 -2.05308 0.00647 0.08132 0.01475 0.08663 -1.96646 D7 -2.04258 0.00964 0.12854 0.00671 0.13547 -1.90711 D8 0.00389 0.00010 0.00195 -0.00034 0.00108 0.00497 D9 2.04729 -0.00943 -0.12587 -0.00472 -0.13147 1.91582 D10 2.04495 -0.00687 -0.08644 -0.01765 -0.09406 1.95089 D11 -0.00324 -0.00009 -0.00143 0.00027 -0.00048 -0.00372 D12 -2.04892 0.00662 0.08412 0.01545 0.09018 -1.95874 Item Value Threshold Converged? Maximum Force 0.048976 0.000015 NO RMS Force 0.015629 0.000010 NO Maximum Displacement 0.483249 0.000060 NO RMS Displacement 0.169036 0.000040 NO Predicted change in Energy=-2.214236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.800166 0.072772 -0.009681 2 13 0 -1.798833 0.073616 0.005976 3 17 0 -2.861348 0.147441 -1.883564 4 17 0 -0.000690 1.335662 0.001292 5 35 0 -0.003513 -2.073446 0.006687 6 17 0 -2.854660 0.150886 1.898296 7 17 0 2.843566 0.148429 1.895899 8 35 0 2.961897 0.144640 -2.037391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.599033 0.000000 3 Cl 5.024612 2.169044 0.000000 4 Cl 2.199567 2.196838 3.626006 0.000000 5 Br 2.803529 2.798758 4.083211 3.409113 0.000000 6 Cl 5.031290 2.168321 3.781867 3.625943 4.081038 7 Cl 2.173854 5.012911 6.843273 3.617851 4.075747 8 Br 2.338032 5.181210 5.825278 3.788362 4.229872 6 7 8 6 Cl 0.000000 7 Cl 5.698227 0.000000 8 Br 7.022963 3.935071 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 1.393510 0.513668 -0.280928 2 13 0 -2.123400 -0.248117 -0.344709 3 17 0 -2.754275 -2.322279 -0.276898 4 17 0 -0.322892 0.036089 -1.570881 5 35 0 -0.445751 0.309291 1.825045 6 17 0 -3.555921 1.359538 -0.599557 7 17 0 2.007511 2.587538 -0.499349 8 35 0 2.963562 -1.214640 -0.161419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5056044 0.2389928 0.2146673 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.3084590228 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.11D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998399 -0.056401 -0.004054 0.001381 Ang= -6.49 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4457694004 A.U. after 14 cycles NFock= 14 Conv=0.63D-09 -V/T= 3.7467 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.024436069 -0.035716897 -0.002017907 2 13 -0.021537385 -0.036300890 0.000247171 3 17 -0.000388058 0.000478549 -0.002406429 4 17 -0.000615700 0.049856931 -0.000098940 5 35 -0.000656386 0.020350964 -0.000214601 6 17 -0.000537971 0.000502771 0.002459432 7 17 0.000195578 0.000460799 0.002173353 8 35 -0.000896147 0.000367774 -0.000142080 ------------------------------------------------------------------- Cartesian Forces: Max 0.049856931 RMS 0.016555462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038377532 RMS 0.010150057 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.39D-02 DEPred=-2.21D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 1.4270D+00 2.0829D+00 Trust test= 1.08D+00 RLast= 6.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07000 0.08327 0.09082 0.10620 0.16859 Eigenvalues --- 0.17088 0.17088 0.17202 0.17677 0.17908 Eigenvalues --- 0.17999 0.18134 0.20726 0.20964 0.23957 Eigenvalues --- 1.26309 1.88258 2.76040 RFO step: Lambda=-2.52139721D-03 EMin= 6.99959616D-02 Quartic linear search produced a step of 0.06705. Iteration 1 RMS(Cart)= 0.01624797 RMS(Int)= 0.00045046 Iteration 2 RMS(Cart)= 0.00012629 RMS(Int)= 0.00043353 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15658 0.03838 0.00303 0.04298 0.04607 4.20265 R2 5.29790 -0.01109 -0.00477 0.04575 0.04094 5.33884 R3 4.10799 0.00201 -0.00370 0.00942 0.00572 4.11371 R4 4.41824 -0.00031 -0.00206 -0.00791 -0.00997 4.40827 R5 4.09890 0.00230 -0.00393 0.01100 0.00707 4.10597 R6 4.15142 0.03771 0.00294 0.04257 0.04557 4.19699 R7 5.28889 -0.01207 -0.00500 0.04469 0.03964 5.32853 R8 4.09753 0.00243 -0.00408 0.01164 0.00755 4.10509 A1 1.48346 0.00094 -0.01820 0.00558 -0.01293 1.47052 A2 1.94832 -0.00131 0.00125 -0.00841 -0.00812 1.94020 A3 1.97522 -0.00145 0.00223 -0.00879 -0.00746 1.96777 A4 1.90744 0.00001 -0.00136 -0.00276 -0.00466 1.90278 A5 1.92652 -0.00016 -0.00073 -0.00322 -0.00435 1.92217 A6 2.11844 0.00174 0.01049 0.01441 0.02444 2.14289 A7 1.96010 -0.00147 0.00166 -0.00892 -0.00818 1.95192 A8 1.91831 -0.00020 -0.00098 -0.00330 -0.00478 1.91353 A9 2.11825 0.00153 0.01038 0.01327 0.02320 2.14145 A10 1.48636 0.00126 -0.01818 0.00587 -0.01263 1.47373 A11 1.96054 -0.00126 0.00179 -0.00766 -0.00674 1.95380 A12 1.91715 0.00009 -0.00091 -0.00194 -0.00329 1.91386 A13 1.91805 -0.01337 0.02101 -0.00906 0.01250 1.93054 A14 1.39531 0.01116 0.01537 -0.00239 0.01307 1.40838 D1 -0.00496 0.00015 -0.00007 0.00069 0.00064 -0.00433 D2 -1.90358 -0.00018 0.00921 0.00184 0.01084 -1.89274 D3 1.91573 0.00028 -0.00894 -0.00101 -0.00987 1.90586 D4 0.00372 -0.00006 0.00003 -0.00049 -0.00049 0.00323 D5 1.94427 -0.00113 -0.00653 -0.00762 -0.01358 1.93070 D6 -1.96646 0.00116 0.00581 0.00706 0.01235 -1.95410 D7 -1.90711 -0.00036 0.00908 0.00100 0.00992 -1.89719 D8 0.00497 -0.00015 0.00007 -0.00069 -0.00064 0.00433 D9 1.91582 0.00039 -0.00881 -0.00083 -0.00954 1.90628 D10 1.95089 -0.00107 -0.00631 -0.00709 -0.01285 1.93803 D11 -0.00372 0.00006 -0.00003 0.00049 0.00049 -0.00324 D12 -1.95874 0.00095 0.00605 0.00667 0.01222 -1.94651 Item Value Threshold Converged? Maximum Force 0.038378 0.000015 NO RMS Force 0.010150 0.000010 NO Maximum Displacement 0.054774 0.000060 NO RMS Displacement 0.016235 0.000040 NO Predicted change in Energy=-1.377898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.829151 0.072412 -0.011054 2 13 0 -1.825420 0.073029 0.006219 3 17 0 -2.867039 0.148300 -1.899130 4 17 0 0.000270 1.337720 0.000173 5 35 0 -0.002675 -2.078366 0.005372 6 17 0 -2.861500 0.152178 1.913897 7 17 0 2.850064 0.149533 1.910040 8 35 0 2.963735 0.145193 -2.048005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.654612 0.000000 3 Cl 5.062094 2.172784 0.000000 4 Cl 2.223946 2.220951 3.639167 0.000000 5 Br 2.825191 2.819734 4.097530 3.416092 0.000000 6 Cl 5.070898 2.172318 3.813033 3.641096 4.097643 7 Cl 2.176881 5.048815 6.869865 3.630524 4.090160 8 Br 2.332755 5.211626 5.832675 3.794638 4.237943 6 7 8 6 Cl 0.000000 7 Cl 5.711566 0.000000 8 Br 7.044862 3.959679 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 1.421332 0.520935 -0.279737 2 13 0 -2.149904 -0.252482 -0.345190 3 17 0 -2.756135 -2.338008 -0.281536 4 17 0 -0.322533 0.039522 -1.573226 5 35 0 -0.444979 0.305570 1.830288 6 17 0 -3.567050 1.374252 -0.598964 7 17 0 2.009263 2.605638 -0.496899 8 35 0 2.967584 -1.221962 -0.165012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5003094 0.2376213 0.2129385 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7126513869 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.20D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001108 -0.000143 0.000003 Ang= -0.13 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4480488487 A.U. after 11 cycles NFock= 11 Conv=0.71D-09 -V/T= 3.7492 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.017214207 -0.032656708 -0.000222022 2 13 -0.015372286 -0.033210498 0.000284531 3 17 -0.000216194 0.000448260 -0.001019232 4 17 -0.000674054 0.043141180 -0.000096563 5 35 -0.000709836 0.020987804 -0.000184367 6 17 -0.000291593 0.000464583 0.000992193 7 17 0.000076292 0.000424467 0.000984185 8 35 -0.000026536 0.000400912 -0.000738726 ------------------------------------------------------------------- Cartesian Forces: Max 0.043141180 RMS 0.014447100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032230550 RMS 0.008821893 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 8 9 DE= -2.28D-03 DEPred=-1.38D-03 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.4000D+00 3.1234D-01 Trust test= 1.65D+00 RLast= 1.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06602 0.08178 0.09105 0.10619 0.16580 Eigenvalues --- 0.16954 0.17088 0.17088 0.17566 0.17680 Eigenvalues --- 0.17796 0.17940 0.20840 0.21046 0.23577 Eigenvalues --- 0.70569 1.26687 2.76443 RFO step: Lambda=-2.61934727D-03 EMin= 6.60163072D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02959253 RMS(Int)= 0.00052836 Iteration 2 RMS(Cart)= 0.00053760 RMS(Int)= 0.00019718 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20265 0.03223 0.09214 0.01540 0.10760 4.31025 R2 5.33884 -0.01217 0.08187 -0.03832 0.04352 5.38236 R3 4.11371 0.00092 0.01144 -0.00007 0.01136 4.12507 R4 4.40827 0.00064 -0.01994 0.01866 -0.00128 4.40699 R5 4.10597 0.00101 0.01414 -0.00056 0.01358 4.11954 R6 4.19699 0.03151 0.09113 0.01482 0.10600 4.30299 R7 5.32853 -0.01322 0.07928 -0.04007 0.03916 5.36768 R8 4.10509 0.00103 0.01510 -0.00129 0.01381 4.11890 A1 1.47052 0.00223 -0.02587 0.01882 -0.00717 1.46335 A2 1.94020 -0.00114 -0.01624 -0.00817 -0.02463 1.91557 A3 1.96777 -0.00125 -0.01491 -0.00879 -0.02393 1.94384 A4 1.90278 0.00002 -0.00932 0.00072 -0.00902 1.89377 A5 1.92217 -0.00012 -0.00871 0.00016 -0.00893 1.91324 A6 2.14289 0.00079 0.04889 0.00307 0.05189 2.19478 A7 1.95192 -0.00124 -0.01636 -0.00836 -0.02494 1.92698 A8 1.91353 -0.00012 -0.00956 0.00078 -0.00915 1.90437 A9 2.14145 0.00051 0.04639 0.00013 0.04644 2.18788 A10 1.47373 0.00258 -0.02525 0.01936 -0.00606 1.46767 A11 1.95380 -0.00109 -0.01348 -0.00715 -0.02077 1.93303 A12 1.91386 0.00011 -0.00658 0.00229 -0.00460 1.90926 A13 1.93054 -0.01369 0.02500 -0.03575 -0.01042 1.92012 A14 1.40838 0.00888 0.02613 -0.00243 0.02366 1.43204 D1 -0.00433 0.00012 0.00127 0.00095 0.00218 -0.00214 D2 -1.89274 -0.00072 0.02168 -0.00670 0.01464 -1.87811 D3 1.90586 0.00085 -0.01974 0.00845 -0.01098 1.89488 D4 0.00323 -0.00004 -0.00098 -0.00063 -0.00160 0.00163 D5 1.93070 -0.00051 -0.02715 -0.00304 -0.03002 1.90067 D6 -1.95410 0.00051 0.02471 0.00206 0.02660 -1.92750 D7 -1.89719 -0.00095 0.01984 -0.00905 0.01050 -1.88669 D8 0.00433 -0.00011 -0.00127 -0.00095 -0.00218 0.00215 D9 1.90628 0.00097 -0.01908 0.00887 -0.00997 1.89631 D10 1.93803 -0.00039 -0.02570 -0.00155 -0.02710 1.91093 D11 -0.00324 0.00004 0.00098 0.00063 0.00160 -0.00163 D12 -1.94651 0.00031 0.02445 0.00145 0.02583 -1.92068 Item Value Threshold Converged? Maximum Force 0.032231 0.000015 NO RMS Force 0.008822 0.000010 NO Maximum Displacement 0.079763 0.000060 NO RMS Displacement 0.029408 0.000040 NO Predicted change in Energy=-3.251605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.871360 0.062455 -0.012028 2 13 0 -1.862562 0.062188 0.007850 3 17 0 -2.859688 0.146541 -1.928870 4 17 0 0.001964 1.369237 -0.001447 5 35 0 -0.001337 -2.083507 0.002983 6 17 0 -2.858875 0.151631 1.944377 7 17 0 2.842518 0.148162 1.941056 8 35 0 2.953205 0.143293 -2.076407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.733974 0.000000 3 Cl 5.105307 2.179968 0.000000 4 Cl 2.280884 2.277042 3.660464 0.000000 5 Br 2.848223 2.840456 4.107960 3.452749 0.000000 6 Cl 5.119628 2.179628 3.873250 3.667860 4.114654 7 Cl 2.182895 5.087480 6.891406 3.651450 4.101705 8 Br 2.332078 5.248077 5.814765 3.810278 4.244033 6 7 8 6 Cl 0.000000 7 Cl 5.701394 0.000000 8 Br 7.067322 4.018991 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 1.459467 0.543202 -0.267953 2 13 0 -2.185221 -0.265665 -0.335416 3 17 0 -2.728679 -2.376255 -0.287242 4 17 0 -0.320420 0.045303 -1.604565 5 35 0 -0.443423 0.296026 1.836871 6 17 0 -3.579202 1.390136 -0.592160 7 17 0 1.979862 2.651773 -0.487377 8 35 0 2.970802 -1.230148 -0.169539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4892054 0.2368651 0.2111242 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7428256505 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.31D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002298 -0.000283 -0.002171 Ang= -0.36 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4526186050 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 3.7542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.004772844 -0.025602379 0.001472509 2 13 -0.003954585 -0.026090715 0.000189560 3 17 -0.000119962 0.000165384 0.001473227 4 17 -0.000700879 0.028919743 -0.000091874 5 35 -0.000783208 0.022077568 -0.000092529 6 17 -0.000058131 0.000167189 -0.001561221 7 17 0.000100842 0.000141704 -0.001283323 8 35 0.000743078 0.000221507 -0.000106348 ------------------------------------------------------------------- Cartesian Forces: Max 0.028919743 RMS 0.010623663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020195286 RMS 0.006442515 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 8 9 10 DE= -4.57D-03 DEPred=-3.25D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.4000D+00 5.8803D-01 Trust test= 1.41D+00 RLast= 1.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07373 0.08215 0.09095 0.10638 0.15363 Eigenvalues --- 0.17062 0.17088 0.17088 0.17504 0.17697 Eigenvalues --- 0.17792 0.17915 0.20984 0.21143 0.23878 Eigenvalues --- 0.43709 1.27169 2.76732 RFO step: Lambda=-2.58600184D-03 EMin= 7.37260145D-02 Quartic linear search produced a step of 1.04200. Iteration 1 RMS(Cart)= 0.03493861 RMS(Int)= 0.00073483 Iteration 2 RMS(Cart)= 0.00105423 RMS(Int)= 0.00021844 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31025 0.02020 0.11212 0.00728 0.11950 4.42975 R2 5.38236 -0.01379 0.04535 -0.06742 -0.02213 5.36023 R3 4.12507 -0.00110 0.01184 -0.00539 0.00645 4.13152 R4 4.40699 0.00045 -0.00133 -0.00893 -0.01027 4.39672 R5 4.11954 -0.00125 0.01415 -0.00555 0.00859 4.12814 R6 4.30299 0.01944 0.11045 0.00663 0.11716 4.42014 R7 5.36768 -0.01494 0.04080 -0.06956 -0.02885 5.33884 R8 4.11890 -0.00135 0.01439 -0.00610 0.00830 4.12720 A1 1.46335 0.00308 -0.00747 0.00586 -0.00168 1.46167 A2 1.91557 -0.00014 -0.02566 -0.00434 -0.03020 1.88537 A3 1.94384 -0.00027 -0.02493 -0.00524 -0.03044 1.91340 A4 1.89377 0.00017 -0.00940 0.00020 -0.00969 1.88407 A5 1.91324 0.00009 -0.00930 0.00003 -0.00969 1.90355 A6 2.19478 -0.00129 0.05407 0.00424 0.05807 2.25285 A7 1.92698 -0.00018 -0.02599 -0.00457 -0.03082 1.89617 A8 1.90437 0.00013 -0.00954 0.00029 -0.00963 1.89474 A9 2.18788 -0.00152 0.04839 0.00170 0.04978 2.23766 A10 1.46767 0.00345 -0.00631 0.00646 0.00001 1.46769 A11 1.93303 -0.00021 -0.02164 -0.00362 -0.02538 1.90766 A12 1.90926 0.00016 -0.00479 0.00166 -0.00349 1.90578 A13 1.92012 -0.01193 -0.01086 -0.02318 -0.03357 1.88655 A14 1.43204 0.00539 0.02466 0.01087 0.03524 1.46728 D1 -0.00214 0.00005 0.00227 0.00116 0.00333 0.00118 D2 -1.87811 -0.00118 0.01525 -0.00106 0.01388 -1.86423 D3 1.89488 0.00131 -0.01144 0.00330 -0.00791 1.88697 D4 0.00163 -0.00002 -0.00167 -0.00085 -0.00257 -0.00094 D5 1.90067 0.00081 -0.03128 -0.00356 -0.03481 1.86586 D6 -1.92750 -0.00079 0.02772 0.00272 0.03035 -1.89715 D7 -1.88669 -0.00142 0.01094 -0.00372 0.00706 -1.87963 D8 0.00215 -0.00005 -0.00228 -0.00116 -0.00334 -0.00119 D9 1.89631 0.00138 -0.01039 0.00290 -0.00735 1.88896 D10 1.91093 0.00097 -0.02824 -0.00185 -0.03004 1.88089 D11 -0.00163 0.00002 0.00167 0.00085 0.00257 0.00094 D12 -1.92068 -0.00092 0.02692 0.00248 0.02950 -1.89118 Item Value Threshold Converged? Maximum Force 0.020195 0.000015 NO RMS Force 0.006443 0.000010 NO Maximum Displacement 0.092840 0.000060 NO RMS Displacement 0.034862 0.000040 NO Predicted change in Energy=-2.569053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.903335 0.044299 -0.013120 2 13 0 -1.887544 0.042772 0.009893 3 17 0 -2.834275 0.136955 -1.956560 4 17 0 0.004186 1.418366 -0.004374 5 35 0 0.000294 -2.059051 -0.000652 6 17 0 -2.838696 0.143711 1.973323 7 17 0 2.815953 0.138986 1.971346 8 35 0 2.923331 0.133962 -2.102342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.790949 0.000000 3 Cl 5.121572 2.184516 0.000000 4 Cl 2.344121 2.339039 3.675583 0.000000 5 Br 2.836512 2.825191 4.084459 3.477422 0.000000 6 Cl 5.142247 2.184019 3.929892 3.690259 4.099830 7 Cl 2.186309 5.097003 6.881391 3.666922 4.080206 8 Br 2.326645 5.254938 5.759453 3.817404 4.215513 6 7 8 6 Cl 0.000000 7 Cl 5.654652 0.000000 8 Br 7.057769 4.075106 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 1.487404 0.569413 -0.244731 2 13 0 -2.206507 -0.280107 -0.312807 3 17 0 -2.675623 -2.413512 -0.287887 4 17 0 -0.316732 0.054336 -1.649969 5 35 0 -0.437211 0.276560 1.818253 6 17 0 -3.576882 1.401501 -0.566192 7 17 0 1.925506 2.700543 -0.459895 8 35 0 2.959833 -1.230552 -0.171537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4827171 0.2393000 0.2113225 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.3304045470 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.35D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003764 -0.000518 -0.003339 Ang= -0.58 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4566107409 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 3.7576 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.006610145 -0.017974866 0.003476948 2 13 0.006339251 -0.018327686 -0.000021472 3 17 -0.000662088 -0.000196627 0.003173855 4 17 -0.000727594 0.016156476 -0.000016983 5 35 -0.000872994 0.020773428 0.000058415 6 17 -0.000450697 -0.000209803 -0.003268055 7 17 0.000736485 -0.000220606 -0.002817312 8 35 0.002247783 -0.000000316 -0.000585397 ------------------------------------------------------------------- Cartesian Forces: Max 0.020773428 RMS 0.007864035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015106684 RMS 0.004898049 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 8 9 10 11 DE= -3.99D-03 DEPred=-2.57D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 2.4000D+00 6.4249D-01 Trust test= 1.55D+00 RLast= 2.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06158 0.08503 0.09121 0.10680 0.14626 Eigenvalues --- 0.17088 0.17088 0.17146 0.17486 0.17632 Eigenvalues --- 0.17850 0.17927 0.21109 0.21223 0.25562 Eigenvalues --- 0.33513 1.27624 2.76708 RFO step: Lambda=-2.71727141D-03 EMin= 6.15815549D-02 Quartic linear search produced a step of 0.86267. Iteration 1 RMS(Cart)= 0.04003438 RMS(Int)= 0.00074192 Iteration 2 RMS(Cart)= 0.00140463 RMS(Int)= 0.00020376 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00020376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42975 0.00974 0.10309 0.00159 0.10482 4.53456 R2 5.36023 -0.01386 -0.01909 -0.07188 -0.09107 5.26916 R3 4.13152 -0.00226 0.00557 -0.00228 0.00329 4.13481 R4 4.39672 0.00151 -0.00886 0.01092 0.00206 4.39878 R5 4.12814 -0.00258 0.00741 -0.00235 0.00506 4.13320 R6 4.42014 0.00895 0.10107 0.00097 0.10216 4.52230 R7 5.33884 -0.01511 -0.02489 -0.07396 -0.09897 5.23987 R8 4.12720 -0.00275 0.00716 -0.00269 0.00447 4.13167 A1 1.46167 0.00365 -0.00145 0.01012 0.00869 1.47037 A2 1.88537 0.00114 -0.02605 0.00082 -0.02536 1.86002 A3 1.91340 0.00108 -0.02626 0.00000 -0.02652 1.88688 A4 1.88407 0.00034 -0.00836 0.00088 -0.00778 1.87629 A5 1.90355 0.00042 -0.00836 0.00130 -0.00723 1.89632 A6 2.25285 -0.00367 0.05010 -0.00642 0.04332 2.29617 A7 1.89617 0.00120 -0.02658 0.00083 -0.02601 1.87015 A8 1.89474 0.00045 -0.00831 0.00142 -0.00702 1.88772 A9 2.23766 -0.00373 0.04294 -0.00803 0.03449 2.27216 A10 1.46769 0.00406 0.00001 0.01072 0.01073 1.47841 A11 1.90766 0.00091 -0.02189 0.00074 -0.02124 1.88642 A12 1.90578 0.00020 -0.00301 0.00172 -0.00148 1.90429 A13 1.88655 -0.00992 -0.02896 -0.02778 -0.05623 1.83032 A14 1.46728 0.00220 0.03040 0.00694 0.03679 1.50407 D1 0.00118 -0.00004 0.00287 0.00084 0.00356 0.00475 D2 -1.86423 -0.00150 0.01197 -0.00318 0.00875 -1.85548 D3 1.88697 0.00164 -0.00683 0.00565 -0.00125 1.88571 D4 -0.00094 0.00003 -0.00222 -0.00068 -0.00303 -0.00397 D5 1.86586 0.00234 -0.03003 0.00325 -0.02690 1.83896 D6 -1.89715 -0.00231 0.02618 -0.00400 0.02216 -1.87498 D7 -1.87963 -0.00174 0.00609 -0.00578 0.00047 -1.87916 D8 -0.00119 0.00004 -0.00288 -0.00084 -0.00358 -0.00477 D9 1.88896 0.00162 -0.00634 0.00458 -0.00186 1.88710 D10 1.88089 0.00253 -0.02592 0.00498 -0.02096 1.85992 D11 0.00094 -0.00003 0.00222 0.00068 0.00304 0.00398 D12 -1.89118 -0.00234 0.02545 -0.00368 0.02196 -1.86923 Item Value Threshold Converged? Maximum Force 0.015107 0.000015 NO RMS Force 0.004898 0.000010 NO Maximum Displacement 0.121437 0.000060 NO RMS Displacement 0.040317 0.000040 NO Predicted change in Energy=-2.166016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.910457 0.023062 -0.012862 2 13 0 -1.888433 0.020313 0.012049 3 17 0 -2.799643 0.118633 -1.973863 4 17 0 0.005815 1.482628 -0.007440 5 35 0 0.001113 -2.008947 -0.003687 6 17 0 -2.807738 0.126903 1.992906 7 17 0 2.777217 0.120723 1.993813 8 35 0 2.887798 0.116685 -2.123403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.798973 0.000000 3 Cl 5.102911 2.187194 0.000000 4 Cl 2.399588 2.393099 3.687532 0.000000 5 Br 2.788322 2.772820 4.031430 3.491580 0.000000 6 Cl 5.127889 2.186384 3.966786 3.708834 4.054366 7 Cl 2.188048 5.070085 6.844255 3.679738 4.028926 8 Br 2.327734 5.232765 5.689407 3.827392 4.164667 6 7 8 6 Cl 0.000000 7 Cl 5.584958 0.000000 8 Br 7.027321 4.118703 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 1.489770 0.594558 -0.217445 2 13 0 -2.203147 -0.294397 -0.283131 3 17 0 -2.609810 -2.443447 -0.277976 4 17 0 -0.314000 0.062964 -1.708030 5 35 0 -0.429520 0.254397 1.776383 6 17 0 -3.565357 1.398613 -0.524743 7 17 0 1.854511 2.742440 -0.420227 8 35 0 2.945608 -1.221020 -0.166838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4817692 0.2440154 0.2131788 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.4694247166 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.30D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003768 -0.000592 -0.004491 Ang= -0.68 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4601232183 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 3.7591 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.012756016 -0.010795888 0.003692811 2 13 0.012099670 -0.010976180 -0.000268531 3 17 -0.001271723 -0.000512573 0.004078762 4 17 -0.000687209 0.006336838 0.000084585 5 35 -0.000864781 0.017260417 0.000201017 6 17 -0.000934916 -0.000536826 -0.004142157 7 17 0.001467395 -0.000526595 -0.003608955 8 35 0.002947580 -0.000249192 -0.000037532 ------------------------------------------------------------------- Cartesian Forces: Max 0.017260417 RMS 0.006325355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013344140 RMS 0.004149037 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 9 10 11 12 DE= -3.51D-03 DEPred=-2.17D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.4000D+00 6.8571D-01 Trust test= 1.62D+00 RLast= 2.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04102 0.08662 0.09110 0.10717 0.14913 Eigenvalues --- 0.17088 0.17088 0.17206 0.17549 0.17652 Eigenvalues --- 0.17901 0.17942 0.21142 0.21241 0.26628 Eigenvalues --- 0.28750 1.27896 2.76254 RFO step: Lambda=-2.59730672D-03 EMin= 4.10196063D-02 Quartic linear search produced a step of 1.04935. Iteration 1 RMS(Cart)= 0.05216568 RMS(Int)= 0.00116188 Iteration 2 RMS(Cart)= 0.00208685 RMS(Int)= 0.00031612 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00031612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53456 0.00256 0.10999 -0.01161 0.09861 4.63317 R2 5.26916 -0.01214 -0.09556 -0.06907 -0.16484 5.10432 R3 4.13481 -0.00275 0.00345 -0.00317 0.00028 4.13509 R4 4.39878 0.00126 0.00216 -0.00024 0.00192 4.40070 R5 4.13320 -0.00320 0.00531 -0.00407 0.00125 4.13444 R6 4.52230 0.00179 0.10720 -0.01200 0.09543 4.61773 R7 5.23987 -0.01334 -0.10385 -0.07044 -0.17449 5.06538 R8 4.13167 -0.00339 0.00469 -0.00430 0.00039 4.13206 A1 1.47037 0.00335 0.00912 0.01032 0.01952 1.48989 A2 1.86002 0.00231 -0.02661 0.00887 -0.01775 1.84226 A3 1.88688 0.00229 -0.02783 0.00783 -0.02025 1.86663 A4 1.87629 0.00059 -0.00816 0.00331 -0.00493 1.87136 A5 1.89632 0.00080 -0.00759 0.00404 -0.00341 1.89291 A6 2.29617 -0.00552 0.04546 -0.02098 0.02411 2.32028 A7 1.87015 0.00242 -0.02730 0.00898 -0.01859 1.85156 A8 1.88772 0.00079 -0.00737 0.00399 -0.00323 1.88449 A9 2.27216 -0.00533 0.03620 -0.02046 0.01531 2.28747 A10 1.47841 0.00375 0.01126 0.01078 0.02213 1.50054 A11 1.88642 0.00190 -0.02228 0.00727 -0.01509 1.87133 A12 1.90429 0.00028 -0.00156 0.00251 0.00091 1.90520 A13 1.83032 -0.00729 -0.05900 -0.02388 -0.08200 1.74832 A14 1.50407 0.00019 0.03861 0.00278 0.04031 1.54437 D1 0.00475 -0.00011 0.00374 0.00019 0.00373 0.00848 D2 -1.85548 -0.00162 0.00918 -0.00601 0.00337 -1.85211 D3 1.88571 0.00177 -0.00131 0.00765 0.00594 1.89165 D4 -0.00397 0.00007 -0.00318 -0.00023 -0.00364 -0.00761 D5 1.83896 0.00349 -0.02823 0.01210 -0.01636 1.82261 D6 -1.87498 -0.00342 0.02326 -0.01181 0.01144 -1.86355 D7 -1.87916 -0.00182 0.00049 -0.00754 -0.00659 -1.88575 D8 -0.00477 0.00011 -0.00376 -0.00020 -0.00376 -0.00853 D9 1.88710 0.00160 -0.00195 0.00590 0.00369 1.89079 D10 1.85992 0.00366 -0.02200 0.01307 -0.00894 1.85099 D11 0.00398 -0.00007 0.00319 0.00023 0.00365 0.00763 D12 -1.86923 -0.00334 0.02304 -0.01110 0.01213 -1.85709 Item Value Threshold Converged? Maximum Force 0.013344 0.000015 NO RMS Force 0.004149 0.000010 NO Maximum Displacement 0.162060 0.000060 NO RMS Displacement 0.052779 0.000040 NO Predicted change in Energy=-2.380144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.891325 -0.000198 -0.012373 2 13 0 -1.863355 -0.003979 0.013678 3 17 0 -2.760282 0.088480 -1.979730 4 17 0 0.006991 1.568386 -0.011797 5 35 0 0.001105 -1.929688 -0.006739 6 17 0 -2.767828 0.098172 2.001809 7 17 0 2.730719 0.090294 2.006398 8 35 0 2.847909 0.088532 -2.133732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.754772 0.000000 3 Cl 5.051318 2.187853 0.000000 4 Cl 2.451769 2.443599 3.704144 0.000000 5 Br 2.701092 2.680482 3.948539 3.498083 0.000000 6 Cl 5.076841 2.186590 3.981558 3.730384 3.976616 7 Cl 2.188198 5.008526 6.785302 3.698184 3.947638 8 Br 2.328753 5.178410 5.610305 3.842316 4.086760 6 7 8 6 Cl 0.000000 7 Cl 5.498555 0.000000 8 Br 6.974188 4.141789 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 1.466779 0.612775 -0.187337 2 13 0 -2.173724 -0.304553 -0.247046 3 17 0 -2.540837 -2.461376 -0.253873 4 17 0 -0.312134 0.070298 -1.784948 5 35 0 -0.419318 0.229670 1.707859 6 17 0 -3.543161 1.386214 -0.464119 7 17 0 1.777110 2.771521 -0.365434 8 35 0 2.925423 -1.202243 -0.153307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4868376 0.2510202 0.2167857 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.1482274064 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003764 -0.000690 -0.004811 Ang= -0.70 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4635138615 A.U. after 13 cycles NFock= 13 Conv=0.36D-09 -V/T= 3.7586 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.014239932 -0.002481804 0.003431801 2 13 0.013128117 -0.002321910 -0.000507652 3 17 -0.001809048 -0.000696999 0.004180233 4 17 -0.000602312 -0.002509273 0.000230399 5 35 -0.000650675 0.009855671 0.000320544 6 17 -0.001397049 -0.000728779 -0.004176523 7 17 0.002104575 -0.000697193 -0.003694748 8 35 0.003466324 -0.000419713 0.000215947 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239932 RMS 0.004894917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008311134 RMS 0.003413718 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 11 12 13 DE= -3.39D-03 DEPred=-2.38D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.4000D+00 8.9308D-01 Trust test= 1.42D+00 RLast= 2.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03500 0.08581 0.09112 0.10760 0.15258 Eigenvalues --- 0.17088 0.17088 0.17233 0.17696 0.17762 Eigenvalues --- 0.17964 0.18035 0.21081 0.21185 0.24235 Eigenvalues --- 0.28286 1.27993 2.75279 RFO step: Lambda=-1.71608718D-03 EMin= 3.50012659D-02 Quartic linear search produced a step of 0.47447. Iteration 1 RMS(Cart)= 0.03081587 RMS(Int)= 0.00041900 Iteration 2 RMS(Cart)= 0.00055936 RMS(Int)= 0.00015833 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63317 -0.00279 0.04679 -0.02209 0.02482 4.65799 R2 5.10432 -0.00745 -0.07821 -0.03210 -0.11044 4.99388 R3 4.13509 -0.00263 0.00013 -0.00453 -0.00440 4.13069 R4 4.40070 0.00121 0.00091 0.00704 0.00795 4.40866 R5 4.13444 -0.00310 0.00059 -0.00584 -0.00525 4.12919 R6 4.61773 -0.00352 0.04528 -0.02207 0.02335 4.64108 R7 5.06538 -0.00831 -0.08279 -0.03194 -0.11484 4.95054 R8 4.13206 -0.00325 0.00018 -0.00596 -0.00577 4.12628 A1 1.48989 0.00204 0.00926 0.00913 0.01836 1.50825 A2 1.84226 0.00314 -0.00842 0.01435 0.00588 1.84814 A3 1.86663 0.00324 -0.00961 0.01406 0.00431 1.87094 A4 1.87136 0.00091 -0.00234 0.00579 0.00335 1.87472 A5 1.89291 0.00127 -0.00162 0.00682 0.00520 1.89811 A6 2.32028 -0.00673 0.01144 -0.03216 -0.02081 2.29947 A7 1.85156 0.00333 -0.00882 0.01486 0.00587 1.85743 A8 1.88449 0.00117 -0.00153 0.00650 0.00493 1.88942 A9 2.28747 -0.00624 0.00726 -0.02934 -0.02218 2.26529 A10 1.50054 0.00238 0.01050 0.00924 0.01975 1.52029 A11 1.87133 0.00261 -0.00716 0.01182 0.00456 1.87588 A12 1.90520 0.00046 0.00043 0.00339 0.00372 1.90892 A13 1.74832 -0.00336 -0.03891 -0.01176 -0.05009 1.69823 A14 1.54437 -0.00105 0.01912 -0.00661 0.01196 1.55633 D1 0.00848 -0.00017 0.00177 -0.00072 0.00098 0.00946 D2 -1.85211 -0.00166 0.00160 -0.00914 -0.00757 -1.85968 D3 1.89165 0.00180 0.00282 0.00928 0.01203 1.90368 D4 -0.00761 0.00014 -0.00173 0.00062 -0.00118 -0.00879 D5 1.82261 0.00403 -0.00776 0.01836 0.01058 1.83319 D6 -1.86355 -0.00395 0.00543 -0.01726 -0.01192 -1.87547 D7 -1.88575 -0.00178 -0.00313 -0.00889 -0.01198 -1.89773 D8 -0.00853 0.00017 -0.00179 0.00072 -0.00100 -0.00953 D9 1.89079 0.00145 0.00175 0.00745 0.00922 1.90001 D10 1.85099 0.00413 -0.00424 0.01805 0.01390 1.86489 D11 0.00763 -0.00014 0.00173 -0.00062 0.00119 0.00882 D12 -1.85709 -0.00373 0.00576 -0.01640 -0.01066 -1.86776 Item Value Threshold Converged? Maximum Force 0.008311 0.000015 NO RMS Force 0.003414 0.000010 NO Maximum Displacement 0.092348 0.000060 NO RMS Displacement 0.030962 0.000040 NO Predicted change in Energy=-1.322223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.861008 -0.006165 -0.011553 2 13 0 -1.832982 -0.010111 0.013557 3 17 0 -2.755138 0.066867 -1.965901 4 17 0 0.006217 1.617255 -0.013473 5 35 0 -0.000378 -1.882016 -0.007090 6 17 0 -2.756983 0.077166 1.990025 7 17 0 2.719484 0.068305 1.997302 8 35 0 2.845358 0.068699 -2.125353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.694077 0.000000 3 Cl 5.013344 2.185075 0.000000 4 Cl 2.464903 2.455953 3.720317 0.000000 5 Br 2.642648 2.619712 3.901768 3.499283 0.000000 6 Cl 5.033795 2.183534 3.955940 3.744483 3.927561 7 Cl 2.185870 4.966522 6.758585 3.715411 3.901151 8 Br 2.332960 5.144708 5.602767 3.862484 4.048523 6 7 8 6 Cl 0.000000 7 Cl 5.476479 0.000000 8 Br 6.951448 4.124576 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 1.436891 0.607145 -0.179228 2 13 0 -2.144229 -0.297741 -0.233743 3 17 0 -2.538421 -2.446965 -0.233300 4 17 0 -0.314278 0.072249 -1.829391 5 35 0 -0.415494 0.219917 1.665309 6 17 0 -3.531461 1.377418 -0.426742 7 17 0 1.766126 2.762579 -0.333287 8 35 0 2.921265 -1.192261 -0.140884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4945052 0.2536824 0.2186778 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.6800368979 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.07D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001305 -0.000277 -0.000451 Ang= -0.16 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4653941413 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 3.7570 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.010552831 0.001543185 0.001924976 2 13 0.009649582 0.001918190 -0.000556181 3 17 -0.001767265 -0.000543196 0.003140047 4 17 -0.000476095 -0.005609685 0.000242616 5 35 -0.000313797 0.004160740 0.000283292 6 17 -0.001431273 -0.000571914 -0.003049339 7 17 0.002078700 -0.000536518 -0.002801269 8 35 0.002812978 -0.000360801 0.000815859 ------------------------------------------------------------------- Cartesian Forces: Max 0.010552831 RMS 0.003593477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006054893 RMS 0.002583450 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 12 13 14 DE= -1.88D-03 DEPred=-1.32D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4000D+00 5.3812D-01 Trust test= 1.42D+00 RLast= 1.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04003 0.08261 0.09123 0.10756 0.14580 Eigenvalues --- 0.17085 0.17088 0.17117 0.17160 0.17848 Eigenvalues --- 0.17904 0.18044 0.18327 0.20953 0.21095 Eigenvalues --- 0.28352 1.27828 2.74411 RFO step: Lambda=-1.18382584D-03 EMin= 4.00270778D-02 Quartic linear search produced a step of 0.74522. Iteration 1 RMS(Cart)= 0.03057546 RMS(Int)= 0.00060071 Iteration 2 RMS(Cart)= 0.00056162 RMS(Int)= 0.00020001 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.65799 -0.00396 0.01849 -0.03608 -0.01753 4.64046 R2 4.99388 -0.00328 -0.08230 0.00409 -0.07827 4.91561 R3 4.13069 -0.00178 -0.00328 -0.00377 -0.00705 4.12365 R4 4.40866 0.00044 0.00592 -0.00106 0.00487 4.41352 R5 4.12919 -0.00212 -0.00391 -0.00507 -0.00898 4.12021 R6 4.64108 -0.00458 0.01740 -0.03554 -0.01808 4.62300 R7 4.95054 -0.00367 -0.08558 0.00609 -0.07955 4.87099 R8 4.12628 -0.00218 -0.00430 -0.00470 -0.00900 4.11728 A1 1.50825 0.00050 0.01368 0.00175 0.01526 1.52351 A2 1.84814 0.00284 0.00438 0.01674 0.02091 1.86906 A3 1.87094 0.00296 0.00321 0.01686 0.01983 1.89076 A4 1.87472 0.00109 0.00250 0.00788 0.01002 1.88474 A5 1.89811 0.00141 0.00387 0.00842 0.01197 1.91008 A6 2.29947 -0.00605 -0.01551 -0.03594 -0.05150 2.24797 A7 1.85743 0.00300 0.00438 0.01726 0.02138 1.87881 A8 1.88942 0.00127 0.00367 0.00794 0.01123 1.90065 A9 2.26529 -0.00543 -0.01653 -0.03102 -0.04761 2.21768 A10 1.52029 0.00071 0.01472 0.00132 0.01590 1.53619 A11 1.87588 0.00236 0.00340 0.01370 0.01690 1.89279 A12 1.90892 0.00062 0.00277 0.00413 0.00657 1.91550 A13 1.69823 -0.00042 -0.03732 0.00758 -0.02932 1.66891 A14 1.55633 -0.00079 0.00891 -0.01063 -0.00184 1.55449 D1 0.00946 -0.00015 0.00073 -0.00132 -0.00062 0.00883 D2 -1.85968 -0.00149 -0.00564 -0.01037 -0.01630 -1.87598 D3 1.90368 0.00159 0.00897 0.00867 0.01789 1.92158 D4 -0.00879 0.00014 -0.00088 0.00131 0.00045 -0.00835 D5 1.83319 0.00330 0.00789 0.01957 0.02761 1.86080 D6 -1.87547 -0.00320 -0.00888 -0.01741 -0.02648 -1.90194 D7 -1.89773 -0.00151 -0.00893 -0.00809 -0.01732 -1.91505 D8 -0.00953 0.00015 -0.00074 0.00133 0.00062 -0.00891 D9 1.90001 0.00117 0.00687 0.00687 0.01399 1.91400 D10 1.86489 0.00331 0.01036 0.01766 0.02819 1.89308 D11 0.00882 -0.00014 0.00089 -0.00132 -0.00045 0.00837 D12 -1.86776 -0.00294 -0.00795 -0.01657 -0.02463 -1.89239 Item Value Threshold Converged? Maximum Force 0.006055 0.000015 NO RMS Force 0.002583 0.000010 NO Maximum Displacement 0.062018 0.000060 NO RMS Displacement 0.030690 0.000040 NO Predicted change in Energy=-1.099429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.828189 -0.002188 -0.011289 2 13 0 -1.803797 -0.005819 0.011991 3 17 0 -2.777175 0.050152 -1.938191 4 17 0 0.004223 1.641965 -0.013954 5 35 0 -0.002836 -1.849812 -0.006410 6 17 0 -2.769403 0.060773 1.963968 7 17 0 2.736817 0.051304 1.971959 8 35 0 2.870567 0.053625 -2.100561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.632062 0.000000 3 Cl 4.992501 2.180322 0.000000 4 Cl 2.455627 2.446385 3.738011 0.000000 5 Br 2.601228 2.577617 3.877963 3.491792 0.000000 6 Cl 5.004344 2.178771 3.902181 3.755708 3.897001 7 Cl 2.182141 4.945898 6.759688 3.733782 3.877355 8 Br 2.335535 5.129921 5.650076 3.884931 4.032987 6 7 8 6 Cl 0.000000 7 Cl 5.506234 0.000000 8 Br 6.951957 4.074717 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 1.408250 0.583584 -0.183117 2 13 0 -2.120132 -0.276581 -0.233258 3 17 0 -2.590413 -2.405511 -0.215937 4 17 0 -0.319129 0.071974 -1.851806 5 35 0 -0.414952 0.217000 1.635658 6 17 0 -3.527843 1.377862 -0.401234 7 17 0 1.810451 2.724451 -0.312201 8 35 0 2.926733 -1.190149 -0.130146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5055805 0.2530389 0.2190858 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0855605606 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.99D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000274 -0.000087 0.003452 Ang= -0.40 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4668404303 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -V/T= 3.7549 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.004969207 0.003003664 0.000440778 2 13 0.004515540 0.003496149 -0.000449809 3 17 -0.001376346 -0.000214168 0.001315815 4 17 -0.000344396 -0.005434709 0.000168662 5 35 0.000027662 -0.000263875 0.000167867 6 17 -0.001193724 -0.000233076 -0.001164125 7 17 0.001610002 -0.000211942 -0.001243664 8 35 0.001730469 -0.000142043 0.000764476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434709 RMS 0.002148598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003998165 RMS 0.001595781 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.45D-03 DEPred=-1.10D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.4000D+00 4.7930D-01 Trust test= 1.32D+00 RLast= 1.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04668 0.07104 0.09119 0.10504 0.11175 Eigenvalues --- 0.16715 0.16971 0.17088 0.17089 0.17989 Eigenvalues --- 0.18052 0.18167 0.18537 0.20774 0.20963 Eigenvalues --- 0.28750 1.27539 2.73628 RFO step: Lambda=-6.00355161D-04 EMin= 4.66847088D-02 Quartic linear search produced a step of 0.60375. Iteration 1 RMS(Cart)= 0.03004512 RMS(Int)= 0.00054364 Iteration 2 RMS(Cart)= 0.00050964 RMS(Int)= 0.00017073 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64046 -0.00307 -0.01058 -0.03191 -0.04248 4.59798 R2 4.91561 0.00022 -0.04726 0.02698 -0.02029 4.89532 R3 4.12365 -0.00047 -0.00425 -0.00004 -0.00430 4.11935 R4 4.41352 0.00009 0.00294 0.00119 0.00413 4.41766 R5 4.12021 -0.00057 -0.00542 -0.00038 -0.00580 4.11441 R6 4.62300 -0.00356 -0.01092 -0.03125 -0.04216 4.58084 R7 4.87099 0.00028 -0.04803 0.02947 -0.01857 4.85242 R8 4.11728 -0.00052 -0.00543 0.00023 -0.00520 4.11208 A1 1.52351 -0.00085 0.00922 -0.00514 0.00392 1.52743 A2 1.86906 0.00183 0.01263 0.01112 0.02354 1.89260 A3 1.89076 0.00192 0.01197 0.01160 0.02336 1.91412 A4 1.88474 0.00106 0.00605 0.00612 0.01183 1.89657 A5 1.91008 0.00126 0.00723 0.00619 0.01309 1.92317 A6 2.24797 -0.00400 -0.03109 -0.02294 -0.05408 2.19389 A7 1.87881 0.00188 0.01291 0.01134 0.02403 1.90284 A8 1.90065 0.00111 0.00678 0.00571 0.01213 1.91278 A9 2.21768 -0.00338 -0.02875 -0.01828 -0.04711 2.17057 A10 1.53619 -0.00077 0.00960 -0.00581 0.00364 1.53984 A11 1.89279 0.00148 0.01021 0.00892 0.01898 1.91177 A12 1.91550 0.00068 0.00397 0.00307 0.00677 1.92226 A13 1.66891 0.00166 -0.01770 0.01889 0.00140 1.67031 A14 1.55449 -0.00003 -0.00111 -0.00792 -0.00894 1.54555 D1 0.00883 -0.00010 -0.00037 -0.00116 -0.00157 0.00727 D2 -1.87598 -0.00104 -0.00984 -0.00654 -0.01666 -1.89265 D3 1.92158 0.00108 0.01080 0.00444 0.01550 1.93708 D4 -0.00835 0.00010 0.00027 0.00122 0.00151 -0.00683 D5 1.86080 0.00181 0.01667 0.01156 0.02836 1.88916 D6 -1.90194 -0.00172 -0.01598 -0.00970 -0.02583 -1.92778 D7 -1.91505 -0.00095 -0.01045 -0.00378 -0.01450 -1.92954 D8 -0.00891 0.00010 0.00037 0.00117 0.00158 -0.00733 D9 1.91400 0.00069 0.00845 0.00319 0.01183 1.92584 D10 1.89308 0.00171 0.01702 0.00920 0.02634 1.91942 D11 0.00837 -0.00010 -0.00027 -0.00122 -0.00152 0.00685 D12 -1.89239 -0.00145 -0.01487 -0.00886 -0.02379 -1.91618 Item Value Threshold Converged? Maximum Force 0.003998 0.000015 NO RMS Force 0.001596 0.000010 NO Maximum Displacement 0.074872 0.000060 NO RMS Displacement 0.030111 0.000040 NO Predicted change in Energy=-5.650446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.810094 0.006399 -0.011463 2 13 0 -1.791002 0.003361 0.009970 3 17 0 -2.813752 0.045347 -1.911656 4 17 0 0.001979 1.634565 -0.013360 5 35 0 -0.005183 -1.841677 -0.005129 6 17 0 -2.797546 0.055945 1.938482 7 17 0 2.771808 0.046367 1.944381 8 35 0 2.910187 0.049691 -2.073711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.601161 0.000000 3 Cl 4.999220 2.177252 0.000000 4 Cl 2.433148 2.424078 3.749331 0.000000 5 Br 2.590494 2.567789 3.883782 3.476259 0.000000 6 Cl 5.003508 2.176018 3.850186 3.760196 3.895624 7 Cl 2.179866 4.956111 6.787305 3.745274 3.882909 8 Br 2.337722 5.142475 5.726234 3.900583 4.044216 6 7 8 6 Cl 0.000000 7 Cl 5.569366 0.000000 8 Br 6.976815 4.020476 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 1.394318 0.557821 -0.192837 2 13 0 -2.113565 -0.255061 -0.241291 3 17 0 -2.664074 -2.361322 -0.209205 4 17 0 -0.324507 0.069743 -1.844390 5 35 0 -0.417772 0.220333 1.627353 6 17 0 -3.536286 1.384083 -0.396613 7 17 0 1.879552 2.679806 -0.309211 8 35 0 2.941217 -1.193624 -0.125816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5152739 0.2497319 0.2177461 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.1696889334 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.98D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000655 0.000090 0.004773 Ang= 0.55 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4675442705 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 3.7536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1115. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000601243 0.001489593 -0.000552051 2 13 0.000708214 0.001903873 -0.000244017 3 17 -0.000779155 0.000049233 -0.000121671 4 17 -0.000250699 -0.002362051 0.000054610 5 35 0.000155125 -0.001217844 0.000052840 6 17 -0.000716796 0.000040698 0.000248755 7 17 0.000914371 0.000044825 0.000021433 8 35 0.000570183 0.000051674 0.000540103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362051 RMS 0.000838793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706143 RMS 0.000779695 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 Update second derivatives using D2CorX and points 13 14 15 16 DE= -7.04D-04 DEPred=-5.65D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7758D-01 Trust test= 1.25D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04813 0.06121 0.09112 0.09583 0.10842 Eigenvalues --- 0.16825 0.17054 0.17088 0.17102 0.18053 Eigenvalues --- 0.18126 0.18233 0.18678 0.20644 0.20880 Eigenvalues --- 0.29064 1.27298 2.73307 RFO step: Lambda=-1.18362345D-04 EMin= 4.81269183D-02 Quartic linear search produced a step of 0.38611. Iteration 1 RMS(Cart)= 0.01718531 RMS(Int)= 0.00010003 Iteration 2 RMS(Cart)= 0.00012839 RMS(Int)= 0.00003358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59798 -0.00085 -0.01640 -0.00838 -0.02476 4.57322 R2 4.89532 0.00113 -0.00783 0.01838 0.01054 4.90586 R3 4.11935 0.00042 -0.00166 0.00258 0.00092 4.12027 R4 4.41766 -0.00021 0.00160 -0.00206 -0.00046 4.41719 R5 4.11441 0.00047 -0.00224 0.00291 0.00067 4.11508 R6 4.58084 -0.00121 -0.01628 -0.00816 -0.02443 4.55642 R7 4.85242 0.00135 -0.00717 0.01943 0.01224 4.86466 R8 4.11208 0.00055 -0.00201 0.00330 0.00129 4.11337 A1 1.52743 -0.00114 0.00151 -0.00619 -0.00470 1.52273 A2 1.89260 0.00071 0.00909 0.00175 0.01081 1.90341 A3 1.91412 0.00073 0.00902 0.00197 0.01094 1.92506 A4 1.89657 0.00075 0.00457 0.00219 0.00670 1.90327 A5 1.92317 0.00081 0.00505 0.00201 0.00700 1.93017 A6 2.19389 -0.00164 -0.02088 -0.00279 -0.02368 2.17021 A7 1.90284 0.00065 0.00928 0.00150 0.01073 1.91357 A8 1.91278 0.00070 0.00469 0.00173 0.00635 1.91913 A9 2.17057 -0.00116 -0.01819 -0.00060 -0.01881 2.15175 A10 1.53984 -0.00113 0.00141 -0.00652 -0.00514 1.53470 A11 1.91177 0.00048 0.00733 0.00096 0.00827 1.92004 A12 1.92226 0.00052 0.00261 0.00111 0.00368 1.92594 A13 1.67031 0.00171 0.00054 0.01264 0.01325 1.68357 A14 1.54555 0.00057 -0.00345 0.00008 -0.00340 1.54215 D1 0.00727 -0.00003 -0.00060 -0.00030 -0.00092 0.00635 D2 -1.89265 -0.00048 -0.00643 -0.00065 -0.00714 -1.89979 D3 1.93708 0.00048 0.00599 -0.00026 0.00578 1.94286 D4 -0.00683 0.00004 0.00058 0.00033 0.00092 -0.00591 D5 1.88916 0.00044 0.01095 0.00022 0.01120 1.90036 D6 -1.92778 -0.00038 -0.00997 0.00037 -0.00964 -1.93741 D7 -1.92954 -0.00036 -0.00560 0.00066 -0.00498 -1.93452 D8 -0.00733 0.00003 0.00061 0.00031 0.00093 -0.00640 D9 1.92584 0.00021 0.00457 -0.00081 0.00378 1.92962 D10 1.91942 0.00031 0.01017 -0.00097 0.00922 1.92864 D11 0.00685 -0.00003 -0.00059 -0.00034 -0.00092 0.00593 D12 -1.91618 -0.00018 -0.00919 0.00099 -0.00819 -1.92437 Item Value Threshold Converged? Maximum Force 0.001706 0.000015 NO RMS Force 0.000780 0.000010 NO Maximum Displacement 0.044466 0.000060 NO RMS Displacement 0.017159 0.000040 NO Predicted change in Energy=-1.212108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.809698 0.010400 -0.011954 2 13 0 -1.793509 0.007765 0.008777 3 17 0 -2.836551 0.048137 -1.902351 4 17 0 0.000889 1.618138 -0.013140 5 35 0 -0.006209 -1.844863 -0.004608 6 17 0 -2.816556 0.058637 1.929406 7 17 0 2.795339 0.049140 1.932513 8 35 0 2.933485 0.052646 -2.061128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.603268 0.000000 3 Cl 5.016240 2.177608 0.000000 4 Cl 2.420044 2.411151 3.753011 0.000000 5 Br 2.596069 2.574268 3.898168 3.463019 0.000000 6 Cl 5.017314 2.176701 3.831823 3.760788 3.906632 7 Cl 2.180353 4.975942 6.813543 3.749169 3.897223 8 Br 2.337477 5.160523 5.772223 3.904502 4.058524 6 7 8 6 Cl 0.000000 7 Cl 5.611904 0.000000 8 Br 6.999098 3.996031 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 1.395678 0.545741 -0.197320 2 13 0 -2.119278 -0.245612 -0.246208 3 17 0 -2.705612 -2.342495 -0.210563 4 17 0 -0.327079 0.067953 -1.828406 5 35 0 -0.420163 0.223688 1.629857 6 17 0 -3.545637 1.391192 -0.402414 7 17 0 1.920535 2.658740 -0.314365 8 35 0 2.951285 -1.197497 -0.126612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5189612 0.2472621 0.2163270 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0549691455 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.99D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000566 0.000096 0.002631 Ang= 0.31 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4676854070 A.U. after 11 cycles NFock= 11 Conv=0.36D-09 -V/T= 3.7534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000624954 -0.000133029 -0.000389256 2 13 -0.000488778 0.000180993 -0.000096739 3 17 -0.000315481 0.000103999 -0.000300901 4 17 -0.000225031 0.000072891 -0.000000887 5 35 0.000119361 -0.000517954 0.000010403 6 17 -0.000288126 0.000097982 0.000364852 7 17 0.000404398 0.000097615 0.000219706 8 35 0.000168703 0.000097504 0.000192823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624954 RMS 0.000281551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738346 RMS 0.000361721 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 13 14 15 16 17 DE= -1.41D-04 DEPred=-1.21D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 2.4000D+00 1.8222D-01 Trust test= 1.16D+00 RLast= 6.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04968 0.05130 0.08796 0.09124 0.10793 Eigenvalues --- 0.16800 0.16863 0.17088 0.17089 0.18030 Eigenvalues --- 0.18112 0.18217 0.18381 0.20620 0.20875 Eigenvalues --- 0.27946 1.27242 2.73371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.05298719D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22122 -0.22122 Iteration 1 RMS(Cart)= 0.00588520 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57322 0.00053 -0.00548 0.00231 -0.00316 4.57006 R2 4.90586 0.00057 0.00233 0.00656 0.00889 4.91475 R3 4.12027 0.00038 0.00020 0.00150 0.00170 4.12197 R4 4.41719 -0.00009 -0.00010 -0.00030 -0.00040 4.41679 R5 4.11508 0.00042 0.00015 0.00164 0.00179 4.11688 R6 4.55642 0.00023 -0.00540 0.00224 -0.00316 4.55325 R7 4.86466 0.00074 0.00271 0.00671 0.00941 4.87407 R8 4.11337 0.00046 0.00029 0.00177 0.00205 4.11542 A1 1.52273 -0.00064 -0.00104 -0.00245 -0.00349 1.51924 A2 1.90341 0.00017 0.00239 -0.00081 0.00158 1.90499 A3 1.92506 0.00016 0.00242 -0.00080 0.00162 1.92669 A4 1.90327 0.00041 0.00148 0.00081 0.00229 1.90556 A5 1.93017 0.00043 0.00155 0.00080 0.00235 1.93252 A6 2.17021 -0.00053 -0.00524 0.00123 -0.00401 2.16621 A7 1.91357 0.00009 0.00237 -0.00110 0.00128 1.91485 A8 1.91913 0.00035 0.00141 0.00057 0.00198 1.92111 A9 2.15175 -0.00023 -0.00416 0.00218 -0.00198 2.14977 A10 1.53470 -0.00062 -0.00114 -0.00251 -0.00364 1.53106 A11 1.92004 0.00003 0.00183 -0.00115 0.00068 1.92072 A12 1.92594 0.00027 0.00081 0.00047 0.00129 1.92723 A13 1.68357 0.00073 0.00293 0.00355 0.00650 1.69006 A14 1.54215 0.00053 -0.00075 0.00141 0.00064 1.54278 D1 0.00635 0.00000 -0.00020 0.00005 -0.00015 0.00619 D2 -1.89979 -0.00022 -0.00158 0.00011 -0.00147 -1.90126 D3 1.94286 0.00023 0.00128 -0.00009 0.00118 1.94404 D4 -0.00591 0.00001 0.00020 -0.00004 0.00016 -0.00575 D5 1.90036 -0.00001 0.00248 -0.00170 0.00078 1.90114 D6 -1.93741 0.00004 -0.00213 0.00169 -0.00044 -1.93786 D7 -1.93452 -0.00015 -0.00110 0.00036 -0.00073 -1.93525 D8 -0.00640 0.00001 0.00021 -0.00005 0.00015 -0.00624 D9 1.92962 0.00007 0.00084 -0.00061 0.00023 1.92985 D10 1.92864 -0.00011 0.00204 -0.00201 0.00002 1.92867 D11 0.00593 -0.00001 -0.00020 0.00004 -0.00016 0.00577 D12 -1.92437 0.00017 -0.00181 0.00218 0.00037 -1.92400 Item Value Threshold Converged? Maximum Force 0.000738 0.000015 NO RMS Force 0.000362 0.000010 NO Maximum Displacement 0.014777 0.000060 NO RMS Displacement 0.005882 0.000040 NO Predicted change in Energy=-1.424223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.813193 0.010209 -0.012186 2 13 0 -1.797948 0.007731 0.008424 3 17 0 -2.843833 0.050684 -1.902175 4 17 0 0.000513 1.611057 -0.013313 5 35 0 -0.006557 -1.847875 -0.004594 6 17 0 -2.822682 0.061220 1.929314 7 17 0 2.803159 0.051689 1.931035 8 35 0 2.940741 0.055285 -2.058991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.611200 0.000000 3 Cl 5.026091 2.178557 0.000000 4 Cl 2.418372 2.409478 3.754047 0.000000 5 Br 2.600774 2.579248 3.905826 3.458950 0.000000 6 Cl 5.026267 2.177788 3.831562 3.761146 3.913464 7 Cl 2.181252 4.986837 6.825102 3.750592 3.905062 8 Br 2.337264 5.170265 5.786701 3.905146 4.065603 6 7 8 6 Cl 0.000000 7 Cl 5.625849 0.000000 8 Br 7.008827 3.992399 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 1.399407 0.543378 -0.197078 2 13 0 -2.124588 -0.243875 -0.246628 3 17 0 -2.717350 -2.339963 -0.212563 4 17 0 -0.327726 0.067097 -1.821483 5 35 0 -0.421295 0.224993 1.632594 6 17 0 -3.549740 1.395044 -0.406773 7 17 0 1.932474 2.655042 -0.317828 8 35 0 2.955214 -1.199458 -0.127875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191357 0.2463294 0.2156571 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9441991443 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000051 0.000706 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677036149 A.U. after 9 cycles NFock= 9 Conv=0.50D-09 -V/T= 3.7536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000462048 -0.000543393 -0.000133011 2 13 -0.000407516 -0.000263023 -0.000048639 3 17 -0.000125722 0.000065784 -0.000079617 4 17 -0.000218620 0.000574862 -0.000011864 5 35 0.000089582 -0.000020011 0.000003322 6 17 -0.000101996 0.000059263 0.000112406 7 17 0.000198479 0.000060294 0.000043285 8 35 0.000103743 0.000066224 0.000114118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574862 RMS 0.000230670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682247 RMS 0.000205917 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 12 13 14 15 16 17 18 DE= -1.82D-05 DEPred=-1.42D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.4000D+00 5.3237D-02 Trust test= 1.28D+00 RLast= 1.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04394 0.05314 0.08992 0.09134 0.10747 Eigenvalues --- 0.15684 0.16827 0.17087 0.17089 0.17664 Eigenvalues --- 0.18024 0.18094 0.18195 0.20595 0.20849 Eigenvalues --- 0.22951 1.27233 2.73348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.39373056D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53892 -0.60745 0.06853 Iteration 1 RMS(Cart)= 0.00359604 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57006 0.00068 -0.00001 0.00220 0.00219 4.57225 R2 4.91475 0.00010 0.00407 -0.00142 0.00265 4.91740 R3 4.12197 0.00013 0.00085 0.00009 0.00095 4.12292 R4 4.41679 -0.00005 -0.00018 -0.00035 -0.00053 4.41626 R5 4.11688 0.00013 0.00092 0.00000 0.00092 4.11780 R6 4.55325 0.00040 -0.00003 0.00202 0.00199 4.55525 R7 4.87407 0.00024 0.00423 -0.00147 0.00276 4.87684 R8 4.11542 0.00015 0.00102 0.00007 0.00109 4.11651 A1 1.51924 -0.00029 -0.00156 -0.00045 -0.00201 1.51723 A2 1.90499 0.00008 0.00011 0.00055 0.00066 1.90565 A3 1.92669 0.00007 0.00012 0.00041 0.00053 1.92722 A4 1.90556 0.00023 0.00078 0.00120 0.00198 1.90753 A5 1.93252 0.00025 0.00079 0.00135 0.00213 1.93465 A6 2.16621 -0.00032 -0.00054 -0.00235 -0.00289 2.16332 A7 1.91485 0.00002 -0.00005 0.00030 0.00025 1.91510 A8 1.92111 0.00019 0.00063 0.00108 0.00171 1.92282 A9 2.14977 -0.00012 0.00022 -0.00134 -0.00112 2.14865 A10 1.53106 -0.00026 -0.00161 -0.00042 -0.00203 1.52903 A11 1.92072 -0.00002 -0.00020 0.00000 -0.00020 1.92052 A12 1.92723 0.00014 0.00044 0.00071 0.00115 1.92838 A13 1.69006 0.00021 0.00259 -0.00033 0.00227 1.69233 A14 1.54278 0.00034 0.00058 0.00119 0.00177 1.54455 D1 0.00619 0.00000 -0.00002 0.00007 0.00005 0.00625 D2 -1.90126 -0.00015 -0.00030 -0.00108 -0.00138 -1.90264 D3 1.94404 0.00016 0.00024 0.00138 0.00162 1.94566 D4 -0.00575 0.00000 0.00002 -0.00007 -0.00005 -0.00579 D5 1.90114 0.00000 -0.00035 0.00043 0.00008 1.90122 D6 -1.93786 0.00002 0.00042 -0.00045 -0.00003 -1.93789 D7 -1.93525 -0.00011 -0.00005 -0.00110 -0.00116 -1.93641 D8 -0.00624 0.00000 0.00002 -0.00007 -0.00005 -0.00630 D9 1.92985 0.00005 -0.00014 0.00053 0.00040 1.93025 D10 1.92867 -0.00006 -0.00062 0.00033 -0.00029 1.92838 D11 0.00577 0.00000 -0.00002 0.00007 0.00005 0.00581 D12 -1.92400 0.00011 0.00076 0.00017 0.00093 -1.92307 Item Value Threshold Converged? Maximum Force 0.000682 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.009624 0.000060 NO RMS Displacement 0.003597 0.000040 NO Predicted change in Energy=-4.208839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.815435 0.009047 -0.012344 2 13 0 -1.800991 0.006700 0.008142 3 17 0 -2.848776 0.051881 -1.901922 4 17 0 0.000108 1.608646 -0.013729 5 35 0 -0.006968 -1.848397 -0.004724 6 17 0 -2.826264 0.062532 1.929330 7 17 0 2.808207 0.052871 1.929956 8 35 0 2.945834 0.056720 -2.057195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.616485 0.000000 3 Cl 5.032614 2.179045 0.000000 4 Cl 2.419531 2.410533 3.755653 0.000000 5 Br 2.602174 2.580711 3.909768 3.457062 0.000000 6 Cl 5.031732 2.178363 3.831333 3.762224 3.916713 7 Cl 2.181753 4.994017 6.832624 3.752835 3.909350 8 Br 2.336983 5.176917 5.796692 3.906601 4.069540 6 7 8 6 Cl 0.000000 7 Cl 5.634479 0.000000 8 Br 7.014951 3.989528 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 1.401790 0.541748 -0.195699 2 13 0 -2.128256 -0.242622 -0.245680 3 17 0 -2.725436 -2.337991 -0.213353 4 17 0 -0.328250 0.066261 -1.818969 5 35 0 -0.422106 0.225481 1.633150 6 17 0 -3.551965 1.398015 -0.408856 7 17 0 1.940388 2.652362 -0.319257 8 35 0 2.957921 -1.200499 -0.128427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193879 0.2457305 0.2152247 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8687924411 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000036 0.000483 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677100615 A.U. after 9 cycles NFock= 9 Conv=0.25D-09 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000259719 -0.000467916 0.000037944 2 13 -0.000258535 -0.000192617 -0.000018868 3 17 -0.000022122 0.000023484 0.000032824 4 17 -0.000205649 0.000500544 -0.000015320 5 35 0.000088916 0.000070478 -0.000002758 6 17 -0.000003256 0.000017369 -0.000018744 7 17 0.000068679 0.000019276 -0.000043220 8 35 0.000072248 0.000029381 0.000028143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500544 RMS 0.000172567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521631 RMS 0.000116449 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 12 13 14 15 16 17 18 19 DE= -6.45D-06 DEPred=-4.21D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 2.4000D+00 2.5664D-02 Trust test= 1.53D+00 RLast= 8.55D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04338 0.05491 0.08077 0.09129 0.10252 Eigenvalues --- 0.10976 0.16831 0.17088 0.17089 0.18008 Eigenvalues --- 0.18077 0.18180 0.18336 0.19746 0.20687 Eigenvalues --- 0.21225 1.27181 2.73030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.41116524D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.54613 -2.15301 0.62165 -0.01477 Iteration 1 RMS(Cart)= 0.00267229 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57225 0.00052 0.00494 0.00054 0.00547 4.57772 R2 4.91740 -0.00006 -0.00115 0.00080 -0.00035 4.91705 R3 4.12292 -0.00001 0.00044 -0.00034 0.00011 4.12302 R4 4.41626 0.00001 -0.00059 0.00091 0.00033 4.41658 R5 4.11780 -0.00002 0.00035 -0.00039 -0.00004 4.11776 R6 4.55525 0.00025 0.00464 0.00044 0.00508 4.56032 R7 4.87684 0.00007 -0.00126 0.00091 -0.00035 4.87649 R8 4.11651 -0.00001 0.00046 -0.00040 0.00006 4.11657 A1 1.51723 -0.00008 -0.00106 0.00028 -0.00078 1.51645 A2 1.90565 0.00005 0.00022 0.00019 0.00041 1.90606 A3 1.92722 0.00003 0.00000 0.00012 0.00012 1.92734 A4 1.90753 0.00010 0.00176 -0.00003 0.00173 1.90926 A5 1.93465 0.00011 0.00198 -0.00001 0.00197 1.93661 A6 2.16332 -0.00017 -0.00238 -0.00034 -0.00272 2.16060 A7 1.91510 0.00001 -0.00022 0.00013 -0.00010 1.91501 A8 1.92282 0.00007 0.00154 -0.00007 0.00147 1.92430 A9 2.14865 -0.00005 -0.00081 -0.00009 -0.00091 2.14774 A10 1.52903 -0.00006 -0.00100 0.00028 -0.00072 1.52831 A11 1.92052 -0.00001 -0.00061 0.00005 -0.00056 1.91996 A12 1.92838 0.00004 0.00105 -0.00017 0.00088 1.92926 A13 1.69233 -0.00001 -0.00024 -0.00023 -0.00048 1.69185 A14 1.54455 0.00016 0.00230 -0.00033 0.00198 1.54653 D1 0.00625 0.00000 0.00016 0.00007 0.00023 0.00648 D2 -1.90264 -0.00007 -0.00135 0.00000 -0.00136 -1.90399 D3 1.94566 0.00009 0.00187 0.00018 0.00205 1.94771 D4 -0.00579 0.00000 -0.00016 -0.00007 -0.00022 -0.00602 D5 1.90122 0.00002 -0.00018 0.00023 0.00005 1.90127 D6 -1.93789 -0.00002 0.00008 -0.00030 -0.00022 -1.93810 D7 -1.93641 -0.00006 -0.00142 -0.00011 -0.00153 -1.93794 D8 -0.00630 0.00000 -0.00016 -0.00007 -0.00024 -0.00653 D9 1.93025 0.00002 0.00053 -0.00015 0.00039 1.93063 D10 1.92838 0.00000 -0.00032 0.00030 -0.00002 1.92836 D11 0.00581 0.00000 0.00016 0.00007 0.00022 0.00604 D12 -1.92307 0.00004 0.00109 -0.00007 0.00102 -1.92205 Item Value Threshold Converged? Maximum Force 0.000522 0.000015 NO RMS Force 0.000116 0.000010 NO Maximum Displacement 0.008404 0.000060 NO RMS Displacement 0.002672 0.000040 NO Predicted change in Energy=-1.940461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816683 0.007565 -0.012336 2 13 0 -1.803160 0.005371 0.007891 3 17 0 -2.852611 0.052106 -1.901196 4 17 0 -0.000428 1.609520 -0.014333 5 35 0 -0.007492 -1.847879 -0.004927 6 17 0 -2.828338 0.062937 1.929112 7 17 0 2.811650 0.053055 1.928866 8 35 0 2.950281 0.057324 -2.055563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619900 0.000000 3 Cl 5.037070 2.179024 0.000000 4 Cl 2.422428 2.413220 3.757757 0.000000 5 Br 2.601989 2.580527 3.911582 3.457419 0.000000 6 Cl 5.034731 2.178393 3.830400 3.763771 3.917767 7 Cl 2.181810 4.998889 6.837633 3.755848 3.911607 8 Br 2.337156 5.182253 5.804947 3.909299 4.072264 6 7 8 6 Cl 0.000000 7 Cl 5.639997 0.000000 8 Br 7.019267 3.986843 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 1.403058 0.540553 -0.194013 2 13 0 -2.130959 -0.241674 -0.244278 3 17 0 -2.731823 -2.335986 -0.213230 4 17 0 -0.328846 0.065226 -1.819661 5 35 0 -0.422878 0.225572 1.632758 6 17 0 -3.553057 1.400187 -0.409584 7 17 0 1.945981 2.650004 -0.319501 8 35 0 2.960431 -1.200880 -0.128433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196833 0.2452692 0.2149168 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8089503104 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000032 0.000348 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677132594 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000062204 -0.000147115 0.000016234 2 13 -0.000013276 0.000130594 -0.000002501 3 17 0.000010227 -0.000012850 0.000019179 4 17 -0.000181929 0.000043302 -0.000015746 5 35 0.000107294 0.000025176 -0.000011471 6 17 0.000020674 -0.000017313 -0.000012849 7 17 0.000000099 -0.000014828 -0.000020190 8 35 -0.000005293 -0.000006965 0.000027344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181929 RMS 0.000062414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158933 RMS 0.000040160 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 12 13 14 15 16 17 18 19 20 DE= -3.20D-06 DEPred=-1.94D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 2.4000D+00 2.8423D-02 Trust test= 1.65D+00 RLast= 9.47D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04234 0.05095 0.06387 0.09150 0.09463 Eigenvalues --- 0.11163 0.16835 0.17088 0.17089 0.17795 Eigenvalues --- 0.18009 0.18118 0.18193 0.19172 0.20677 Eigenvalues --- 0.21306 1.27099 2.72407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.61793069D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98107 0.19212 -0.28080 0.11529 -0.00768 Iteration 1 RMS(Cart)= 0.00030892 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57772 0.00016 0.00043 0.00014 0.00056 4.57829 R2 4.91705 -0.00010 -0.00041 -0.00001 -0.00043 4.91662 R3 4.12302 -0.00002 -0.00001 -0.00009 -0.00011 4.12292 R4 4.41658 -0.00003 -0.00006 -0.00019 -0.00025 4.41634 R5 4.11776 -0.00002 -0.00003 -0.00011 -0.00014 4.11762 R6 4.56032 -0.00008 0.00040 0.00005 0.00045 4.56077 R7 4.87649 0.00006 -0.00043 0.00010 -0.00033 4.87616 R8 4.11657 -0.00002 -0.00002 -0.00010 -0.00013 4.11644 A1 1.51645 -0.00001 0.00001 -0.00009 -0.00009 1.51636 A2 1.90606 0.00003 0.00002 0.00016 0.00018 1.90624 A3 1.92734 0.00002 0.00000 0.00008 0.00008 1.92742 A4 1.90926 -0.00001 0.00011 -0.00006 0.00005 1.90931 A5 1.93661 -0.00001 0.00013 -0.00008 0.00005 1.93667 A6 2.16060 -0.00002 -0.00020 -0.00002 -0.00022 2.16037 A7 1.91501 0.00002 -0.00001 0.00011 0.00010 1.91511 A8 1.92430 -0.00002 0.00010 -0.00011 0.00000 1.92429 A9 2.14774 0.00001 -0.00011 0.00013 0.00002 2.14776 A10 1.52831 0.00000 0.00002 -0.00010 -0.00009 1.52822 A11 1.91996 0.00001 -0.00003 0.00007 0.00003 1.92000 A12 1.92926 -0.00003 0.00007 -0.00017 -0.00010 1.92916 A13 1.69185 -0.00001 -0.00020 0.00009 -0.00010 1.69175 A14 1.54653 0.00002 0.00017 0.00010 0.00028 1.54681 D1 0.00648 0.00001 0.00001 0.00008 0.00009 0.00658 D2 -1.90399 0.00002 -0.00011 0.00017 0.00006 -1.90393 D3 1.94771 -0.00001 0.00016 -0.00003 0.00012 1.94784 D4 -0.00602 -0.00001 -0.00001 -0.00008 -0.00009 -0.00611 D5 1.90127 0.00002 0.00002 0.00006 0.00008 1.90135 D6 -1.93810 -0.00002 -0.00003 -0.00012 -0.00015 -1.93825 D7 -1.93794 0.00001 -0.00013 0.00006 -0.00007 -1.93801 D8 -0.00653 -0.00001 -0.00001 -0.00008 -0.00010 -0.00663 D9 1.93063 -0.00004 0.00007 -0.00029 -0.00023 1.93040 D10 1.92836 0.00003 0.00002 0.00015 0.00017 1.92853 D11 0.00604 0.00001 0.00001 0.00008 0.00009 0.00613 D12 -1.92205 0.00000 0.00004 0.00006 0.00009 -1.92196 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.000819 0.000060 NO RMS Displacement 0.000309 0.000040 NO Predicted change in Energy=-6.783661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816745 0.007583 -0.012323 2 13 0 -1.803332 0.005433 0.007836 3 17 0 -2.852943 0.051883 -1.901088 4 17 0 -0.000505 1.609830 -0.014500 5 35 0 -0.007533 -1.847446 -0.005030 6 17 0 -2.828275 0.062738 1.929114 7 17 0 2.811823 0.052825 1.928764 8 35 0 2.950606 0.057154 -2.055259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620134 0.000000 3 Cl 5.037398 2.178951 0.000000 4 Cl 2.422725 2.413457 3.758034 0.000000 5 Br 2.601764 2.580353 3.911373 3.457296 0.000000 6 Cl 5.034723 2.178326 3.830297 3.763963 3.917436 7 Cl 2.181754 4.999187 6.837934 3.756292 3.911440 8 Br 2.337024 5.182563 5.805599 3.909547 4.072042 6 7 8 6 Cl 0.000000 7 Cl 5.640107 0.000000 8 Br 7.019311 3.986442 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 1.403142 0.540406 -0.194005 2 13 0 -2.131172 -0.241557 -0.244284 3 17 0 -2.732461 -2.335669 -0.213042 4 17 0 -0.328930 0.065118 -1.819928 5 35 0 -0.422859 0.225389 1.632374 6 17 0 -3.552886 1.400584 -0.409232 7 17 0 1.946418 2.649728 -0.319156 8 35 0 2.960516 -1.200845 -0.128350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197742 0.2452546 0.2149052 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8086042589 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000003 0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677133512 A.U. after 7 cycles NFock= 7 Conv=0.54D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000030756 -0.000118525 0.000026148 2 13 0.000018718 0.000157378 -0.000000782 3 17 0.000002176 -0.000009156 0.000002594 4 17 -0.000178336 0.000006844 -0.000014317 5 35 0.000108310 -0.000008994 -0.000011819 6 17 0.000011212 -0.000013273 0.000003346 7 17 0.000001471 -0.000010694 -0.000002854 8 35 0.000005693 -0.000003580 -0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178336 RMS 0.000059647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124902 RMS 0.000036350 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 12 13 14 15 16 17 18 19 20 21 DE= -9.18D-08 DEPred=-6.78D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.04300 0.05003 0.05750 0.09138 0.09373 Eigenvalues --- 0.11858 0.14015 0.16977 0.17088 0.17093 Eigenvalues --- 0.18002 0.18132 0.18209 0.18347 0.20661 Eigenvalues --- 0.21324 1.20185 2.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.93992948D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94561 -0.79996 -0.43227 0.40058 -0.11397 Iteration 1 RMS(Cart)= 0.00038981 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57829 0.00012 0.00034 0.00015 0.00049 4.57878 R2 4.91662 -0.00008 -0.00020 -0.00002 -0.00022 4.91640 R3 4.12292 0.00000 -0.00016 0.00009 -0.00008 4.12284 R4 4.41634 0.00000 -0.00008 0.00008 0.00000 4.41633 R5 4.11762 0.00000 -0.00019 0.00009 -0.00011 4.11751 R6 4.56077 -0.00011 0.00023 0.00003 0.00027 4.56104 R7 4.87616 0.00008 -0.00008 0.00013 0.00005 4.87621 R8 4.11644 0.00000 -0.00019 0.00010 -0.00009 4.11635 A1 1.51636 0.00000 -0.00002 0.00001 0.00000 1.51636 A2 1.90624 0.00002 0.00022 0.00006 0.00029 1.90653 A3 1.92742 0.00001 0.00012 -0.00002 0.00011 1.92752 A4 1.90931 -0.00001 -0.00001 -0.00005 -0.00005 1.90926 A5 1.93667 -0.00001 -0.00001 -0.00007 -0.00008 1.93659 A6 2.16037 -0.00001 -0.00023 0.00005 -0.00019 2.16019 A7 1.91511 0.00001 0.00016 0.00003 0.00019 1.91530 A8 1.92429 -0.00002 -0.00005 -0.00009 -0.00014 1.92416 A9 2.14776 0.00001 -0.00002 0.00015 0.00013 2.14789 A10 1.52822 0.00001 -0.00002 0.00000 -0.00002 1.52820 A11 1.92000 0.00001 0.00009 0.00000 0.00008 1.92008 A12 1.92916 -0.00002 -0.00015 -0.00014 -0.00029 1.92888 A13 1.69175 -0.00001 -0.00008 -0.00002 -0.00009 1.69165 A14 1.54681 0.00000 0.00012 0.00000 0.00011 1.54693 D1 0.00658 0.00001 0.00009 0.00011 0.00020 0.00677 D2 -1.90393 0.00002 0.00009 0.00015 0.00023 -1.90370 D3 1.94784 0.00000 0.00009 0.00004 0.00012 1.94796 D4 -0.00611 -0.00001 -0.00009 -0.00010 -0.00018 -0.00629 D5 1.90135 0.00001 0.00014 -0.00003 0.00012 1.90146 D6 -1.93825 -0.00002 -0.00021 -0.00008 -0.00029 -1.93854 D7 -1.93801 0.00000 -0.00004 -0.00002 -0.00006 -1.93807 D8 -0.00663 -0.00001 -0.00009 -0.00011 -0.00020 -0.00682 D9 1.93040 -0.00003 -0.00025 -0.00026 -0.00050 1.92990 D10 1.92853 0.00002 0.00024 0.00013 0.00037 1.92889 D11 0.00613 0.00001 0.00009 0.00010 0.00018 0.00631 D12 -1.92196 0.00000 0.00001 0.00012 0.00013 -1.92183 Item Value Threshold Converged? Maximum Force 0.000125 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.000807 0.000060 NO RMS Displacement 0.000390 0.000040 NO Predicted change in Energy=-4.651281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816736 0.007743 -0.012264 2 13 0 -1.803489 0.005696 0.007750 3 17 0 -2.853330 0.051557 -1.900996 4 17 0 -0.000622 1.610257 -0.014797 5 35 0 -0.007567 -1.847098 -0.005230 6 17 0 -2.827960 0.062448 1.929245 7 17 0 2.811816 0.052492 1.928789 8 35 0 2.951002 0.056906 -2.054983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620281 0.000000 3 Cl 5.037732 2.178895 0.000000 4 Cl 2.422984 2.413598 3.758356 0.000000 5 Br 2.601646 2.580378 3.911162 3.457375 0.000000 6 Cl 5.034447 2.178280 3.830341 3.764154 3.917037 7 Cl 2.181714 4.999362 6.838211 3.756856 3.911238 8 Br 2.337023 5.182922 5.806377 3.909903 4.071836 6 7 8 6 Cl 0.000000 7 Cl 5.639785 0.000000 8 Br 7.019295 3.986206 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 1.403125 0.540327 -0.194168 2 13 0 -2.131368 -0.241504 -0.244506 3 17 0 -2.733116 -2.335418 -0.212807 4 17 0 -0.329050 0.064911 -1.820328 5 35 0 -0.422819 0.225086 1.632061 6 17 0 -3.552543 1.401111 -0.408763 7 17 0 1.946579 2.649598 -0.318703 8 35 0 2.960686 -1.200747 -0.128262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198278 0.2452416 0.2148946 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8067969647 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000005 0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677134360 A.U. after 7 cycles NFock= 7 Conv=0.54D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000014459 -0.000114002 0.000013494 2 13 0.000049163 0.000153925 0.000001892 3 17 -0.000004670 -0.000000842 -0.000007928 4 17 -0.000171931 -0.000023882 -0.000011903 5 35 0.000106503 -0.000012659 -0.000012166 6 17 0.000002365 -0.000004513 0.000012855 7 17 0.000000828 -0.000001466 0.000009685 8 35 0.000003284 0.000003439 -0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171931 RMS 0.000058401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132618 RMS 0.000034467 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 12 13 14 15 16 17 18 19 20 21 22 DE= -8.49D-08 DEPred=-4.65D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.19D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.03500 0.04424 0.05747 0.07565 0.09238 Eigenvalues --- 0.09920 0.15073 0.17083 0.17088 0.17311 Eigenvalues --- 0.18001 0.18144 0.18307 0.19667 0.20666 Eigenvalues --- 0.21860 1.08901 2.33259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.46760807D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25022 -1.50371 0.19732 0.09237 -0.03620 Iteration 1 RMS(Cart)= 0.00048459 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57878 0.00009 0.00024 0.00006 0.00030 4.57908 R2 4.91640 -0.00007 -0.00006 -0.00013 -0.00018 4.91621 R3 4.12284 0.00001 -0.00004 0.00004 0.00000 4.12284 R4 4.41633 0.00001 0.00002 -0.00003 -0.00001 4.41632 R5 4.11751 0.00001 -0.00006 0.00003 -0.00003 4.11748 R6 4.56104 -0.00013 0.00001 -0.00008 -0.00007 4.56097 R7 4.87621 0.00008 0.00026 0.00006 0.00033 4.87653 R8 4.11635 0.00001 -0.00004 0.00004 0.00000 4.11635 A1 1.51636 0.00000 -0.00001 0.00003 0.00002 1.51638 A2 1.90653 0.00000 0.00031 0.00001 0.00032 1.90685 A3 1.92752 0.00000 0.00012 -0.00005 0.00007 1.92759 A4 1.90926 0.00000 -0.00010 0.00004 -0.00007 1.90919 A5 1.93659 0.00000 -0.00014 0.00002 -0.00012 1.93647 A6 2.16019 0.00000 -0.00013 -0.00003 -0.00016 2.16003 A7 1.91530 0.00000 0.00022 0.00002 0.00024 1.91554 A8 1.92416 -0.00001 -0.00019 0.00001 -0.00019 1.92397 A9 2.14789 0.00001 0.00017 0.00003 0.00020 2.14809 A10 1.52820 0.00001 -0.00003 0.00002 -0.00002 1.52819 A11 1.92008 0.00000 0.00012 -0.00003 0.00009 1.92017 A12 1.92888 -0.00001 -0.00034 -0.00005 -0.00039 1.92849 A13 1.69165 0.00000 0.00002 -0.00003 -0.00001 1.69164 A14 1.54693 -0.00001 0.00003 -0.00002 0.00001 1.54694 D1 0.00677 0.00001 0.00021 0.00012 0.00033 0.00710 D2 -1.90370 0.00001 0.00030 0.00007 0.00038 -1.90332 D3 1.94796 0.00001 0.00007 0.00015 0.00022 1.94818 D4 -0.00629 -0.00001 -0.00020 -0.00011 -0.00031 -0.00660 D5 1.90146 -0.00001 0.00013 -0.00009 0.00003 1.90150 D6 -1.93854 0.00000 -0.00031 -0.00007 -0.00038 -1.93892 D7 -1.93807 -0.00001 -0.00001 -0.00014 -0.00015 -1.93822 D8 -0.00682 -0.00001 -0.00021 -0.00012 -0.00033 -0.00716 D9 1.92990 -0.00001 -0.00058 -0.00017 -0.00075 1.92915 D10 1.92889 0.00001 0.00041 0.00014 0.00054 1.92944 D11 0.00631 0.00001 0.00020 0.00011 0.00031 0.00662 D12 -1.92183 0.00001 0.00011 0.00014 0.00025 -1.92157 Item Value Threshold Converged? Maximum Force 0.000133 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.001129 0.000060 NO RMS Displacement 0.000485 0.000040 NO Predicted change in Energy=-4.486778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816679 0.007924 -0.012189 2 13 0 -1.803618 0.006071 0.007623 3 17 0 -2.853856 0.051230 -1.900901 4 17 0 -0.000762 1.610585 -0.015287 5 35 0 -0.007567 -1.846837 -0.005583 6 17 0 -2.827363 0.062173 1.929524 7 17 0 2.811613 0.052169 1.928950 8 35 0 2.951461 0.056685 -2.054624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620352 0.000000 3 Cl 5.038155 2.178877 0.000000 4 Cl 2.423144 2.413561 3.758626 0.000000 5 Br 2.601549 2.580551 3.911042 3.457442 0.000000 6 Cl 5.033917 2.178280 3.830533 3.764245 3.916658 7 Cl 2.181713 4.999397 6.838515 3.757415 3.911063 8 Br 2.337017 5.183261 5.807354 3.910131 4.071586 6 7 8 6 Cl 0.000000 7 Cl 5.638984 0.000000 8 Br 7.019136 3.986030 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 1.403052 0.540245 -0.194353 2 13 0 -2.131539 -0.241458 -0.244850 3 17 0 -2.733944 -2.335157 -0.212632 4 17 0 -0.329166 0.064564 -1.820629 5 35 0 -0.422723 0.224616 1.631839 6 17 0 -3.551956 1.401896 -0.408288 7 17 0 1.946535 2.649546 -0.318224 8 35 0 2.960876 -1.200578 -0.128245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198642 0.2452338 0.2148877 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8054351490 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000008 0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677135261 A.U. after 7 cycles NFock= 7 Conv=0.68D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000009943 -0.000126426 0.000008829 2 13 0.000064740 0.000126646 0.000006323 3 17 -0.000007161 0.000008508 -0.000007335 4 17 -0.000163246 -0.000031225 -0.000008259 5 35 0.000099807 -0.000003537 -0.000011881 6 17 -0.000002674 0.000005348 0.000010027 7 17 -0.000004489 0.000009123 0.000012548 8 35 0.000003080 0.000011562 -0.000010251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163246 RMS 0.000055924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136481 RMS 0.000034168 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -9.01D-08 DEPred=-4.49D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.54D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.02020 0.04260 0.05152 0.06655 0.09271 Eigenvalues --- 0.10121 0.16153 0.17086 0.17089 0.17592 Eigenvalues --- 0.18039 0.18154 0.18413 0.20555 0.20775 Eigenvalues --- 0.25683 0.95585 2.18079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.66059746D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.51667 -2.18040 0.73400 -0.05707 -0.01320 Iteration 1 RMS(Cart)= 0.00068963 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57908 0.00008 0.00025 0.00008 0.00033 4.57941 R2 4.91621 -0.00007 -0.00017 -0.00019 -0.00035 4.91586 R3 4.12284 0.00001 0.00004 -0.00003 0.00001 4.12285 R4 4.41632 0.00001 -0.00003 0.00007 0.00004 4.41636 R5 4.11748 0.00001 0.00001 -0.00004 -0.00003 4.11745 R6 4.56097 -0.00014 -0.00018 -0.00011 -0.00029 4.56068 R7 4.87653 0.00008 0.00044 0.00008 0.00051 4.87705 R8 4.11635 0.00001 0.00005 -0.00003 0.00002 4.11637 A1 1.51638 0.00000 0.00001 0.00002 0.00003 1.51641 A2 1.90685 -0.00002 0.00031 -0.00003 0.00029 1.90714 A3 1.92759 -0.00002 0.00005 -0.00007 -0.00002 1.92757 A4 1.90919 0.00001 -0.00004 0.00004 0.00000 1.90919 A5 1.93647 0.00001 -0.00010 0.00004 -0.00006 1.93642 A6 2.16003 0.00001 -0.00017 0.00000 -0.00016 2.15986 A7 1.91554 -0.00001 0.00024 0.00002 0.00026 1.91580 A8 1.92397 0.00001 -0.00017 0.00001 -0.00016 1.92381 A9 2.14809 0.00000 0.00021 0.00004 0.00024 2.14833 A10 1.52819 0.00001 -0.00003 0.00000 -0.00003 1.52816 A11 1.92017 -0.00001 0.00008 -0.00003 0.00005 1.92022 A12 1.92849 0.00001 -0.00040 -0.00005 -0.00045 1.92804 A13 1.69164 0.00000 0.00003 -0.00002 0.00001 1.69165 A14 1.54694 -0.00001 -0.00002 0.00000 -0.00002 1.54692 D1 0.00710 0.00001 0.00038 0.00016 0.00055 0.00765 D2 -1.90332 0.00000 0.00040 0.00012 0.00052 -1.90281 D3 1.94818 0.00002 0.00029 0.00021 0.00050 1.94868 D4 -0.00660 -0.00001 -0.00035 -0.00015 -0.00051 -0.00710 D5 1.90150 -0.00003 -0.00002 -0.00017 -0.00019 1.90130 D6 -1.93892 0.00001 -0.00040 -0.00009 -0.00049 -1.93941 D7 -1.93822 -0.00002 -0.00021 -0.00018 -0.00039 -1.93861 D8 -0.00716 -0.00001 -0.00038 -0.00016 -0.00055 -0.00771 D9 1.92915 0.00001 -0.00082 -0.00022 -0.00103 1.92812 D10 1.92944 0.00000 0.00059 0.00017 0.00076 1.93020 D11 0.00662 0.00001 0.00036 0.00015 0.00051 0.00713 D12 -1.92157 0.00002 0.00032 0.00019 0.00051 -1.92107 Item Value Threshold Converged? Maximum Force 0.000136 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.001857 0.000060 NO RMS Displacement 0.000690 0.000040 NO Predicted change in Energy=-5.286537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816583 0.007985 -0.012098 2 13 0 -1.803743 0.006478 0.007446 3 17 0 -2.854675 0.050943 -1.900694 4 17 0 -0.000943 1.610812 -0.016077 5 35 0 -0.007530 -1.846647 -0.006179 6 17 0 -2.826380 0.061966 1.929966 7 17 0 2.811108 0.051910 1.929265 8 35 0 2.952165 0.056555 -2.054116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620379 0.000000 3 Cl 5.038779 2.178861 0.000000 4 Cl 2.423318 2.413406 3.758824 0.000000 5 Br 2.601362 2.580821 3.911044 3.457480 0.000000 6 Cl 5.033054 2.178290 3.830780 3.764187 3.916296 7 Cl 2.181720 4.999230 6.838836 3.757947 3.910906 8 Br 2.337037 5.183745 5.808869 3.910264 4.071366 6 7 8 6 Cl 0.000000 7 Cl 5.637497 0.000000 8 Br 7.018869 3.985881 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 1.402913 0.540154 -0.194400 2 13 0 -2.131733 -0.241407 -0.245229 3 17 0 -2.735163 -2.334787 -0.212570 4 17 0 -0.329287 0.063979 -1.820811 5 35 0 -0.422569 0.223887 1.631709 6 17 0 -3.551031 1.403006 -0.407844 7 17 0 1.946186 2.649548 -0.317741 8 35 0 2.961216 -1.200269 -0.128349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199006 0.2452229 0.2148806 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8046771877 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000012 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677136398 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000014143 -0.000134794 -0.000001346 2 13 0.000076248 0.000093477 0.000012112 3 17 -0.000009167 0.000016028 -0.000004828 4 17 -0.000150122 -0.000029865 -0.000003477 5 35 0.000087312 0.000005661 -0.000011272 6 17 -0.000008312 0.000013579 0.000004475 7 17 -0.000010776 0.000018225 0.000013703 8 35 0.000000675 0.000017688 -0.000009368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150122 RMS 0.000052428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130359 RMS 0.000034716 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.14D-07 DEPred=-5.29D-08 R= 2.15D+00 Trust test= 2.15D+00 RLast= 2.24D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.01081 0.04198 0.05129 0.06591 0.09282 Eigenvalues --- 0.10190 0.16506 0.17086 0.17089 0.17663 Eigenvalues --- 0.18062 0.18151 0.18198 0.20600 0.20940 Eigenvalues --- 0.32058 0.80448 2.07956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.61374886D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03526 0.00000 -2.25281 1.55688 -0.33932 Iteration 1 RMS(Cart)= 0.00114073 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57941 0.00007 0.00025 0.00022 0.00047 4.57988 R2 4.91586 -0.00007 -0.00043 -0.00018 -0.00061 4.91525 R3 4.12285 0.00001 0.00007 -0.00004 0.00003 4.12288 R4 4.41636 0.00001 -0.00005 0.00011 0.00005 4.41641 R5 4.11745 0.00001 0.00002 -0.00006 -0.00004 4.11741 R6 4.56068 -0.00013 -0.00055 -0.00007 -0.00062 4.56006 R7 4.87705 0.00006 0.00070 0.00020 0.00090 4.87794 R8 4.11637 0.00001 0.00008 -0.00005 0.00003 4.11640 A1 1.51641 0.00000 0.00002 0.00004 0.00006 1.51647 A2 1.90714 -0.00004 0.00034 -0.00008 0.00026 1.90740 A3 1.92757 -0.00002 -0.00005 -0.00011 -0.00015 1.92742 A4 1.90919 0.00002 0.00001 0.00006 0.00007 1.90926 A5 1.93642 0.00002 -0.00007 0.00008 0.00001 1.93643 A6 2.15986 0.00002 -0.00018 0.00001 -0.00017 2.15969 A7 1.91580 -0.00002 0.00032 0.00001 0.00033 1.91612 A8 1.92381 0.00002 -0.00019 0.00003 -0.00016 1.92365 A9 2.14833 -0.00001 0.00031 0.00003 0.00033 2.14867 A10 1.52816 0.00001 -0.00006 0.00002 -0.00004 1.52812 A11 1.92022 -0.00002 0.00006 -0.00005 0.00001 1.92023 A12 1.92804 0.00003 -0.00055 -0.00004 -0.00059 1.92745 A13 1.69165 0.00000 0.00007 -0.00005 0.00003 1.69167 A14 1.54692 -0.00001 -0.00005 -0.00001 -0.00006 1.54685 D1 0.00765 0.00000 0.00070 0.00024 0.00094 0.00859 D2 -1.90281 -0.00001 0.00066 0.00016 0.00082 -1.90198 D3 1.94868 0.00003 0.00063 0.00033 0.00096 1.94964 D4 -0.00710 0.00000 -0.00065 -0.00022 -0.00087 -0.00797 D5 1.90130 -0.00005 -0.00028 -0.00029 -0.00056 1.90074 D6 -1.93941 0.00002 -0.00060 -0.00013 -0.00073 -1.94014 D7 -1.93861 -0.00003 -0.00051 -0.00028 -0.00079 -1.93940 D8 -0.00771 0.00000 -0.00070 -0.00024 -0.00094 -0.00865 D9 1.92812 0.00002 -0.00131 -0.00028 -0.00159 1.92653 D10 1.93020 -0.00001 0.00096 0.00024 0.00119 1.93139 D11 0.00713 0.00000 0.00065 0.00022 0.00087 0.00800 D12 -1.92107 0.00002 0.00066 0.00027 0.00094 -1.92013 Item Value Threshold Converged? Maximum Force 0.000130 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.003173 0.000060 NO RMS Displacement 0.001141 0.000040 NO Predicted change in Energy=-8.988666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816434 0.007886 -0.011986 2 13 0 -1.803878 0.007000 0.007180 3 17 0 -2.856040 0.050660 -1.900276 4 17 0 -0.001200 1.610961 -0.017422 5 35 0 -0.007424 -1.846546 -0.007227 6 17 0 -2.824701 0.061814 1.930702 7 17 0 2.810070 0.051701 1.929850 8 35 0 2.953324 0.056523 -2.053306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620363 0.000000 3 Cl 5.039790 2.178839 0.000000 4 Cl 2.423566 2.413078 3.758962 0.000000 5 Br 2.601038 2.581296 3.911220 3.457528 0.000000 6 Cl 5.031608 2.178307 3.831123 3.763935 3.915924 7 Cl 2.181733 4.998717 6.839201 3.758510 3.910739 8 Br 2.337065 5.184499 5.811383 3.910283 4.071136 6 7 8 6 Cl 0.000000 7 Cl 5.634780 0.000000 8 Br 7.018399 3.985734 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 1.402677 0.540027 -0.194260 2 13 0 -2.131987 -0.241335 -0.245727 3 17 0 -2.737131 -2.334191 -0.212670 4 17 0 -0.329427 0.062974 -1.820884 5 35 0 -0.422294 0.222652 1.631706 6 17 0 -3.549487 1.404749 -0.407356 7 17 0 1.945320 2.649622 -0.317165 8 35 0 2.961819 -1.199699 -0.128646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199423 0.2452054 0.2148733 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8045880207 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000021 0.000047 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677137921 A.U. after 8 cycles NFock= 8 Conv=0.29D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000023800 -0.000138777 -0.000015505 2 13 0.000088136 0.000046395 0.000020199 3 17 -0.000011468 0.000022359 -0.000000852 4 17 -0.000128913 -0.000020793 0.000003584 5 35 0.000064176 0.000020851 -0.000009931 6 17 -0.000016102 0.000020963 -0.000004012 7 17 -0.000018227 0.000026704 0.000013998 8 35 -0.000001402 0.000022297 -0.000007481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138777 RMS 0.000047982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112133 RMS 0.000035471 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.52D-07 DEPred=-8.99D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.70D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00734 0.04261 0.05200 0.06592 0.09236 Eigenvalues --- 0.10239 0.16665 0.17086 0.17089 0.17663 Eigenvalues --- 0.17756 0.18117 0.18181 0.20592 0.20992 Eigenvalues --- 0.33847 0.68395 2.03392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.23267514D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.51244 -7.43384 -0.71163 4.99073 -1.35770 Iteration 1 RMS(Cart)= 0.00226555 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57988 0.00006 0.00071 0.00007 0.00078 4.58065 R2 4.91525 -0.00006 -0.00136 -0.00030 -0.00167 4.91358 R3 4.12288 0.00000 -0.00002 0.00006 0.00004 4.12292 R4 4.41641 0.00001 0.00016 -0.00013 0.00004 4.41645 R5 4.11741 0.00001 -0.00012 0.00007 -0.00005 4.11736 R6 4.56006 -0.00011 -0.00133 -0.00011 -0.00144 4.55862 R7 4.87794 0.00004 0.00144 -0.00010 0.00134 4.87928 R8 4.11640 0.00000 -0.00002 0.00007 0.00005 4.11645 A1 1.51647 0.00000 0.00013 0.00001 0.00014 1.51661 A2 1.90740 -0.00006 -0.00044 -0.00009 -0.00053 1.90687 A3 1.92742 -0.00003 -0.00076 0.00005 -0.00071 1.92672 A4 1.90926 0.00002 0.00051 -0.00002 0.00048 1.90975 A5 1.93643 0.00003 0.00055 0.00003 0.00058 1.93702 A6 2.15969 0.00003 0.00002 0.00002 0.00004 2.15973 A7 1.91612 -0.00003 0.00010 0.00007 0.00018 1.91630 A8 1.92365 0.00003 0.00025 -0.00002 0.00023 1.92388 A9 2.14867 -0.00003 0.00025 -0.00014 0.00010 2.14877 A10 1.52812 0.00001 -0.00006 0.00000 -0.00006 1.52806 A11 1.92023 -0.00002 -0.00034 0.00010 -0.00023 1.92000 A12 1.92745 0.00004 -0.00032 0.00004 -0.00027 1.92718 A13 1.69167 0.00000 0.00002 -0.00004 -0.00002 1.69165 A14 1.54685 -0.00001 -0.00013 0.00004 -0.00009 1.54676 D1 0.00859 0.00000 0.00170 0.00012 0.00182 0.01041 D2 -1.90198 -0.00002 0.00115 0.00014 0.00129 -1.90069 D3 1.94964 0.00003 0.00228 0.00016 0.00243 1.95208 D4 -0.00797 0.00000 -0.00157 -0.00011 -0.00168 -0.00965 D5 1.90074 -0.00006 -0.00196 -0.00020 -0.00216 1.89858 D6 -1.94014 0.00003 -0.00086 -0.00017 -0.00103 -1.94117 D7 -1.93940 -0.00004 -0.00196 -0.00010 -0.00207 -1.94146 D8 -0.00865 0.00000 -0.00171 -0.00012 -0.00182 -0.01047 D9 1.92653 0.00005 -0.00210 -0.00006 -0.00216 1.92437 D10 1.93139 -0.00002 0.00170 0.00018 0.00188 1.93327 D11 0.00800 0.00000 0.00158 0.00011 0.00169 0.00970 D12 -1.92013 0.00002 0.00199 -0.00001 0.00199 -1.91814 Item Value Threshold Converged? Maximum Force 0.000112 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.005727 0.000060 NO RMS Displacement 0.002266 0.000040 NO Predicted change in Energy=-7.223333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816238 0.006784 -0.012021 2 13 0 -1.803780 0.007226 0.006866 3 17 0 -2.858638 0.050914 -1.899072 4 17 0 -0.001455 1.610404 -0.019952 5 35 0 -0.007027 -1.846999 -0.009391 6 17 0 -2.821671 0.062284 1.931962 7 17 0 2.807356 0.052237 1.931087 8 35 0 2.955562 0.057151 -2.051965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620068 0.000000 3 Cl 5.041565 2.178814 0.000000 4 Cl 2.423977 2.412318 3.758536 0.000000 5 Br 2.600157 2.582003 3.912116 3.457423 0.000000 6 Cl 5.029150 2.178331 3.831229 3.763012 3.916176 7 Cl 2.181754 4.996723 6.839124 3.758172 3.910666 8 Br 2.337085 5.185809 5.816213 3.909683 4.071219 6 7 8 6 Cl 0.000000 7 Cl 5.629036 0.000000 8 Br 7.017700 3.985811 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 1.402250 0.539847 -0.192969 2 13 0 -2.132164 -0.241180 -0.245955 3 17 0 -2.740615 -2.333064 -0.213714 4 17 0 -0.329449 0.061143 -1.820153 5 35 0 -0.421688 0.220204 1.632378 6 17 0 -3.546874 1.407361 -0.407305 7 17 0 1.942545 2.650005 -0.316924 8 35 0 2.963218 -1.198354 -0.129702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200015 0.2451647 0.2148705 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096736667 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000042 0.000017 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677141923 A.U. after 8 cycles NFock= 8 Conv=0.39D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000054733 -0.000073264 -0.000028973 2 13 0.000071698 0.000027385 0.000025848 3 17 -0.000009712 0.000007196 -0.000000255 4 17 -0.000093267 0.000004086 0.000011057 5 35 0.000014028 0.000008681 -0.000006286 6 17 -0.000020832 0.000006835 -0.000009518 7 17 -0.000017203 0.000012550 0.000011544 8 35 0.000000555 0.000006531 -0.000003417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093267 RMS 0.000033084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060516 RMS 0.000021371 Search for a local minimum. Step number 26 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.00D-07 DEPred=-7.22D-07 R= 5.54D-01 Trust test= 5.54D-01 RLast= 7.13D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00607 0.04259 0.05217 0.06584 0.09293 Eigenvalues --- 0.10183 0.14720 0.17085 0.17088 0.17140 Eigenvalues --- 0.17655 0.18051 0.18149 0.18591 0.20629 Eigenvalues --- 0.22828 0.56977 1.98290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.19715985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87053 -1.52480 -0.42051 2.66206 -1.58728 Iteration 1 RMS(Cart)= 0.00125310 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58065 0.00006 0.00050 0.00010 0.00060 4.58125 R2 4.91358 -0.00002 -0.00096 0.00001 -0.00095 4.91264 R3 4.12292 0.00000 0.00000 0.00003 0.00003 4.12294 R4 4.41645 0.00000 -0.00006 0.00011 0.00005 4.41650 R5 4.11736 0.00000 -0.00004 0.00003 0.00000 4.11736 R6 4.55862 -0.00006 -0.00064 -0.00004 -0.00068 4.55794 R7 4.87928 0.00001 0.00054 0.00014 0.00068 4.87996 R8 4.11645 0.00000 0.00000 0.00002 0.00002 4.11647 A1 1.51661 -0.00001 0.00007 -0.00001 0.00006 1.51667 A2 1.90687 -0.00004 -0.00043 -0.00012 -0.00054 1.90633 A3 1.92672 0.00000 -0.00037 0.00007 -0.00030 1.92641 A4 1.90975 0.00000 0.00027 -0.00005 0.00022 1.90997 A5 1.93702 0.00001 0.00037 0.00002 0.00039 1.93740 A6 2.15973 0.00002 0.00007 0.00006 0.00013 2.15986 A7 1.91630 -0.00001 0.00004 0.00004 0.00008 1.91638 A8 1.92388 0.00001 0.00018 -0.00004 0.00013 1.92402 A9 2.14877 -0.00003 -0.00007 -0.00011 -0.00018 2.14859 A10 1.52806 0.00001 -0.00002 -0.00001 -0.00004 1.52802 A11 1.92000 0.00001 -0.00011 0.00010 -0.00001 1.91999 A12 1.92718 0.00003 0.00000 0.00006 0.00006 1.92724 A13 1.69165 0.00000 -0.00007 0.00002 -0.00004 1.69161 A14 1.54676 0.00000 0.00000 0.00000 0.00000 1.54676 D1 0.01041 0.00000 0.00091 0.00007 0.00097 0.01138 D2 -1.90069 0.00000 0.00062 0.00013 0.00076 -1.89993 D3 1.95208 0.00001 0.00130 0.00008 0.00139 1.95346 D4 -0.00965 0.00000 -0.00084 -0.00006 -0.00090 -0.01056 D5 1.89858 -0.00004 -0.00125 -0.00019 -0.00144 1.89714 D6 -1.94117 0.00000 -0.00050 -0.00013 -0.00063 -1.94180 D7 -1.94146 -0.00001 -0.00110 -0.00002 -0.00111 -1.94258 D8 -0.01047 0.00000 -0.00091 -0.00007 -0.00098 -0.01145 D9 1.92437 0.00004 -0.00093 0.00000 -0.00093 1.92344 D10 1.93327 -0.00001 0.00090 0.00010 0.00099 1.93426 D11 0.00970 0.00000 0.00085 0.00006 0.00091 0.01060 D12 -1.91814 -0.00001 0.00097 -0.00005 0.00092 -1.91722 Item Value Threshold Converged? Maximum Force 0.000061 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.003109 0.000060 NO RMS Displacement 0.001253 0.000040 NO Predicted change in Energy=-6.601538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816248 0.006099 -0.012178 2 13 0 -1.803669 0.007299 0.006818 3 17 0 -2.860106 0.051098 -1.898240 4 17 0 -0.001515 1.610108 -0.021253 5 35 0 -0.006743 -1.847251 -0.010632 6 17 0 -2.820299 0.062550 1.932584 7 17 0 2.805711 0.052644 1.931763 8 35 0 2.956958 0.057452 -2.051349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619967 0.000000 3 Cl 5.042573 2.178812 0.000000 4 Cl 2.424292 2.411958 3.758342 0.000000 5 Br 2.599655 2.582364 3.912604 3.457380 0.000000 6 Cl 5.028206 2.178340 3.831048 3.762706 3.916572 7 Cl 2.181767 4.995383 6.838889 3.757723 3.910550 8 Br 2.337109 5.186727 5.819082 3.909552 4.071357 6 7 8 6 Cl 0.000000 7 Cl 5.626019 0.000000 8 Br 7.017725 3.985986 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 1.402097 0.539755 -0.192159 2 13 0 -2.132246 -0.241060 -0.246025 3 17 0 -2.742488 -2.332431 -0.214459 4 17 0 -0.329457 0.060355 -1.819761 5 35 0 -0.421296 0.218703 1.632770 6 17 0 -3.545826 1.408485 -0.407147 7 17 0 1.940680 2.650327 -0.316762 8 35 0 2.964223 -1.197490 -0.130354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200524 0.2451235 0.2148586 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8110828256 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000029 -0.000022 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677143020 A.U. after 8 cycles NFock= 8 Conv=0.21D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000064561 -0.000025068 -0.000033584 2 13 0.000060347 0.000028470 0.000022502 3 17 -0.000005115 -0.000002482 -0.000001996 4 17 -0.000075084 0.000004817 0.000012259 5 35 -0.000014097 -0.000001304 -0.000003791 6 17 -0.000017169 -0.000002971 -0.000008142 7 17 -0.000011768 0.000001671 0.000008476 8 35 -0.000001675 -0.000003134 0.000004277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075084 RMS 0.000027049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053101 RMS 0.000015924 Search for a local minimum. Step number 27 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.10D-07 DEPred=-6.60D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.91D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.00557 0.04372 0.05042 0.06299 0.08205 Eigenvalues --- 0.09668 0.10319 0.17086 0.17089 0.17219 Eigenvalues --- 0.17511 0.17672 0.18147 0.18624 0.20583 Eigenvalues --- 0.21787 0.55376 1.95370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.36903014D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.66591 -2.70311 2.17854 -2.25643 1.11509 Iteration 1 RMS(Cart)= 0.00040215 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58125 0.00005 0.00035 -0.00009 0.00026 4.58151 R2 4.91264 0.00001 -0.00016 -0.00009 -0.00025 4.91239 R3 4.12294 0.00000 0.00002 0.00001 0.00003 4.12297 R4 4.41650 0.00000 0.00005 -0.00014 -0.00009 4.41641 R5 4.11736 0.00000 0.00003 0.00002 0.00005 4.11741 R6 4.55794 -0.00004 -0.00002 -0.00016 -0.00019 4.55775 R7 4.87996 -0.00001 0.00021 -0.00005 0.00016 4.88012 R8 4.11647 0.00000 0.00000 0.00001 0.00001 4.11647 A1 1.51667 -0.00001 -0.00001 0.00000 -0.00001 1.51666 A2 1.90633 -0.00002 -0.00038 -0.00007 -0.00045 1.90588 A3 1.92641 0.00002 0.00008 0.00006 0.00013 1.92655 A4 1.90997 -0.00001 -0.00005 -0.00006 -0.00010 1.90986 A5 1.93740 0.00000 0.00012 -0.00003 0.00009 1.93750 A6 2.15986 0.00001 0.00017 0.00007 0.00024 2.16010 A7 1.91638 0.00000 0.00004 0.00002 0.00006 1.91644 A8 1.92402 -0.00001 -0.00002 -0.00007 -0.00009 1.92393 A9 2.14859 -0.00002 -0.00030 -0.00004 -0.00034 2.14825 A10 1.52802 0.00001 -0.00001 0.00000 -0.00001 1.52802 A11 1.91999 0.00002 0.00018 0.00008 0.00026 1.92025 A12 1.92724 0.00001 0.00021 0.00003 0.00024 1.92747 A13 1.69161 0.00000 -0.00003 0.00001 -0.00001 1.69160 A14 1.54676 0.00000 0.00004 -0.00001 0.00002 1.54679 D1 0.01138 0.00000 0.00020 0.00002 0.00022 0.01160 D2 -1.89993 0.00001 0.00028 0.00008 0.00036 -1.89958 D3 1.95346 -0.00001 0.00034 -0.00001 0.00032 1.95379 D4 -0.01056 0.00000 -0.00018 -0.00001 -0.00020 -0.01075 D5 1.89714 -0.00002 -0.00060 -0.00009 -0.00069 1.89645 D6 -1.94180 -0.00001 -0.00027 -0.00007 -0.00035 -1.94215 D7 -1.94258 0.00001 -0.00018 0.00005 -0.00013 -1.94271 D8 -0.01145 0.00000 -0.00020 -0.00002 -0.00022 -0.01167 D9 1.92344 0.00002 0.00004 0.00002 0.00006 1.92350 D10 1.93426 0.00000 0.00022 0.00003 0.00025 1.93451 D11 0.01060 0.00000 0.00019 0.00001 0.00020 0.01080 D12 -1.91722 -0.00002 -0.00002 -0.00008 -0.00010 -1.91731 Item Value Threshold Converged? Maximum Force 0.000053 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001296 0.000060 NO RMS Displacement 0.000402 0.000040 NO Predicted change in Energy=-1.231413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816401 0.005948 -0.012439 2 13 0 -1.803526 0.007388 0.007004 3 17 0 -2.860448 0.051116 -1.897817 4 17 0 -0.001424 1.610099 -0.021445 5 35 0 -0.006565 -1.847243 -0.011048 6 17 0 -2.820345 0.062521 1.932677 7 17 0 2.805025 0.052829 1.931937 8 35 0 2.957467 0.057343 -2.051356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619979 0.000000 3 Cl 5.042778 2.178840 0.000000 4 Cl 2.424431 2.411859 3.758354 0.000000 5 Br 2.599524 2.582450 3.912583 3.457362 0.000000 6 Cl 5.028527 2.178343 3.830722 3.762965 3.916966 7 Cl 2.181782 4.994614 6.838465 3.757252 3.910308 8 Br 2.337061 5.187137 5.819944 3.909811 4.071338 6 7 8 6 Cl 0.000000 7 Cl 5.625378 0.000000 8 Br 7.018237 3.986211 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 1.402168 0.539734 -0.191955 2 13 0 -2.132209 -0.240969 -0.246098 3 17 0 -2.742786 -2.332275 -0.214865 4 17 0 -0.329477 0.060543 -1.819729 5 35 0 -0.421064 0.218006 1.632831 6 17 0 -3.546111 1.408351 -0.406723 7 17 0 1.939648 2.650603 -0.316533 8 35 0 2.964746 -1.197056 -0.130599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201003 0.2450971 0.2148473 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8108318067 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000021 -0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677143605 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000054201 -0.000013049 -0.000014968 2 13 0.000047722 0.000026383 0.000011039 3 17 0.000000922 -0.000002563 -0.000002500 4 17 -0.000071539 0.000001836 0.000008793 5 35 -0.000022633 -0.000004498 -0.000001548 6 17 -0.000006851 -0.000004266 -0.000004017 7 17 -0.000003672 -0.000001441 0.000002868 8 35 0.000001851 -0.000002401 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071539 RMS 0.000022628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048265 RMS 0.000012944 Search for a local minimum. Step number 28 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -5.85D-08 DEPred=-1.23D-08 R= 4.75D+00 Trust test= 4.75D+00 RLast= 1.36D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00574 0.03494 0.04552 0.05272 0.07145 Eigenvalues --- 0.09259 0.10249 0.12092 0.17086 0.17089 Eigenvalues --- 0.17444 0.17579 0.17730 0.18151 0.19801 Eigenvalues --- 0.20636 0.54083 1.82900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.87595 -0.74966 -0.36660 0.42825 -0.18794 Iteration 1 RMS(Cart)= 0.00026689 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58151 0.00005 0.00021 0.00000 0.00021 4.58172 R2 4.91239 0.00002 -0.00005 0.00004 -0.00001 4.91238 R3 4.12297 0.00000 0.00002 0.00000 0.00002 4.12299 R4 4.41641 0.00000 -0.00007 0.00004 -0.00003 4.41637 R5 4.11741 0.00000 0.00005 0.00000 0.00005 4.11746 R6 4.55775 -0.00004 -0.00002 -0.00004 -0.00006 4.55769 R7 4.88012 -0.00001 0.00008 0.00003 0.00010 4.88023 R8 4.11647 0.00000 0.00000 -0.00001 -0.00001 4.11646 A1 1.51666 -0.00001 -0.00002 -0.00001 -0.00003 1.51663 A2 1.90588 0.00000 -0.00029 -0.00002 -0.00031 1.90557 A3 1.92655 0.00001 0.00022 0.00002 0.00024 1.92679 A4 1.90986 0.00000 -0.00017 0.00000 -0.00016 1.90970 A5 1.93750 0.00000 -0.00001 0.00000 0.00000 1.93749 A6 2.16010 0.00000 0.00019 0.00000 0.00018 2.16029 A7 1.91644 0.00000 0.00008 -0.00003 0.00005 1.91649 A8 1.92393 -0.00001 -0.00014 -0.00003 -0.00017 1.92376 A9 2.14825 -0.00001 -0.00028 0.00003 -0.00026 2.14800 A10 1.52802 0.00001 0.00000 0.00000 0.00000 1.52801 A11 1.92025 0.00001 0.00028 0.00001 0.00029 1.92054 A12 1.92747 0.00000 0.00017 0.00001 0.00018 1.92766 A13 1.69160 0.00000 0.00000 0.00002 0.00001 1.69161 A14 1.54679 0.00000 0.00003 -0.00001 0.00002 1.54681 D1 0.01160 0.00000 0.00005 -0.00002 0.00004 0.01163 D2 -1.89958 0.00001 0.00025 -0.00001 0.00024 -1.89934 D3 1.95379 -0.00001 0.00006 -0.00002 0.00004 1.95382 D4 -0.01075 0.00000 -0.00005 0.00001 -0.00003 -0.01079 D5 1.89645 -0.00001 -0.00037 -0.00001 -0.00038 1.89607 D6 -1.94215 -0.00001 -0.00027 0.00000 -0.00028 -1.94243 D7 -1.94271 0.00001 0.00010 0.00005 0.00015 -1.94256 D8 -0.01167 0.00000 -0.00005 0.00002 -0.00004 -0.01170 D9 1.92350 0.00001 0.00016 0.00003 0.00019 1.92369 D10 1.93451 0.00000 0.00012 -0.00005 0.00007 1.93459 D11 0.01080 0.00000 0.00005 -0.00001 0.00003 0.01084 D12 -1.91731 -0.00002 -0.00027 -0.00002 -0.00029 -1.91760 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000642 0.000060 NO RMS Displacement 0.000267 0.000040 NO Predicted change in Energy=-1.440025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816557 0.005976 -0.012669 2 13 0 -1.803447 0.007520 0.007212 3 17 0 -2.860498 0.051055 -1.897571 4 17 0 -0.001358 1.610192 -0.021382 5 35 0 -0.006462 -1.847159 -0.011235 6 17 0 -2.820662 0.062393 1.932679 7 17 0 2.804686 0.052899 1.931969 8 35 0 2.957771 0.057123 -2.051489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620059 0.000000 3 Cl 5.042790 2.178864 0.000000 4 Cl 2.424541 2.411825 3.758414 0.000000 5 Br 2.599520 2.582505 3.912416 3.457369 0.000000 6 Cl 5.029051 2.178339 3.830473 3.763311 3.917258 7 Cl 2.181792 4.994161 6.838105 3.756943 3.910091 8 Br 2.337044 5.187476 5.820308 3.910218 4.071315 6 7 8 6 Cl 0.000000 7 Cl 5.625356 0.000000 8 Br 7.018825 3.986401 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 1.402264 0.539741 -0.191957 2 13 0 -2.132206 -0.240906 -0.246214 3 17 0 -2.742709 -2.332261 -0.215114 4 17 0 -0.329549 0.060906 -1.819821 5 35 0 -0.420922 0.217556 1.632788 6 17 0 -3.546628 1.408021 -0.406247 7 17 0 1.938986 2.650829 -0.316270 8 35 0 2.965137 -1.196763 -0.130705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201396 0.2450740 0.2148343 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8094380407 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000016 -0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677143875 A.U. after 7 cycles NFock= 7 Conv=0.48D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000040890 -0.000014720 -0.000002597 2 13 0.000042317 0.000018048 -0.000000798 3 17 0.000004659 0.000000887 -0.000002578 4 17 -0.000068522 -0.000002511 0.000005206 5 35 -0.000024875 -0.000000585 0.000000479 6 17 0.000001639 -0.000002059 0.000000144 7 17 0.000002915 -0.000000774 -0.000001418 8 35 0.000000976 0.000001715 0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068522 RMS 0.000019805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044835 RMS 0.000011741 Search for a local minimum. Step number 29 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.69D-08 DEPred=-1.44D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.62D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00511 0.03335 0.04595 0.05193 0.06754 Eigenvalues --- 0.09285 0.10032 0.10748 0.17086 0.17089 Eigenvalues --- 0.17435 0.17710 0.17748 0.18151 0.20305 Eigenvalues --- 0.20631 0.53550 1.75711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18976 -0.20404 -0.04440 0.08916 -0.03048 Iteration 1 RMS(Cart)= 0.00004870 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58172 0.00004 0.00002 0.00002 0.00005 4.58176 R2 4.91238 0.00002 0.00001 0.00001 0.00001 4.91239 R3 4.12299 0.00000 0.00000 0.00000 0.00000 4.12299 R4 4.41637 0.00000 -0.00001 -0.00001 -0.00002 4.41635 R5 4.11746 0.00000 0.00001 0.00000 0.00001 4.11747 R6 4.55769 -0.00004 -0.00001 -0.00002 -0.00004 4.55765 R7 4.88023 -0.00002 0.00002 -0.00002 0.00000 4.88023 R8 4.11646 0.00000 0.00000 0.00000 0.00000 4.11646 A1 1.51663 -0.00001 -0.00001 0.00000 -0.00001 1.51662 A2 1.90557 0.00000 -0.00004 -0.00001 -0.00005 1.90552 A3 1.92679 0.00000 0.00004 0.00002 0.00006 1.92685 A4 1.90970 0.00000 -0.00003 0.00001 -0.00002 1.90968 A5 1.93749 0.00000 -0.00001 0.00001 0.00000 1.93749 A6 2.16029 -0.00001 0.00002 -0.00002 0.00001 2.16030 A7 1.91649 -0.00001 0.00001 -0.00002 -0.00001 1.91648 A8 1.92376 -0.00001 -0.00003 -0.00002 -0.00005 1.92371 A9 2.14800 0.00001 -0.00003 0.00002 -0.00001 2.14798 A10 1.52801 0.00001 0.00000 0.00001 0.00001 1.52802 A11 1.92054 0.00000 0.00004 0.00000 0.00005 1.92058 A12 1.92766 0.00000 0.00002 0.00001 0.00003 1.92769 A13 1.69161 0.00000 0.00000 0.00000 0.00000 1.69161 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01163 0.00000 0.00000 -0.00002 -0.00002 0.01162 D2 -1.89934 0.00000 0.00004 -0.00003 0.00001 -1.89933 D3 1.95382 0.00000 0.00000 -0.00001 -0.00001 1.95381 D4 -0.01079 0.00000 0.00000 0.00002 0.00001 -0.01077 D5 1.89607 0.00000 -0.00004 0.00000 -0.00004 1.89603 D6 -1.94243 0.00000 -0.00004 0.00000 -0.00004 -1.94247 D7 -1.94256 0.00000 0.00003 0.00004 0.00007 -1.94249 D8 -0.01170 0.00000 0.00000 0.00002 0.00002 -0.01169 D9 1.92369 0.00000 0.00002 0.00003 0.00006 1.92375 D10 1.93459 0.00000 0.00001 -0.00004 -0.00003 1.93456 D11 0.01084 0.00000 0.00000 -0.00002 -0.00001 0.01082 D12 -1.91760 0.00000 -0.00005 -0.00002 -0.00007 -1.91767 Item Value Threshold Converged? Maximum Force 0.000045 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000148 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-2.098803D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816569 0.005984 -0.012710 2 13 0 -1.803439 0.007542 0.007258 3 17 0 -2.860437 0.051049 -1.897561 4 17 0 -0.001371 1.610208 -0.021335 5 35 0 -0.006463 -1.847146 -0.011244 6 17 0 -2.820741 0.062368 1.932678 7 17 0 2.804673 0.052918 1.931943 8 35 0 2.957793 0.057078 -2.051515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620064 0.000000 3 Cl 5.042725 2.178869 0.000000 4 Cl 2.424565 2.411806 3.758385 0.000000 5 Br 2.599527 2.582506 3.912352 3.457372 0.000000 6 Cl 5.029151 2.178337 3.830461 3.763352 3.917300 7 Cl 2.181794 4.994113 6.838024 3.756904 3.910077 8 Br 2.337034 5.187517 5.820269 3.910306 4.071313 6 7 8 6 Cl 0.000000 7 Cl 5.625421 0.000000 8 Br 7.018923 3.986402 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 1.402271 0.539741 -0.191962 2 13 0 -2.132206 -0.240894 -0.246236 3 17 0 -2.742607 -2.332284 -0.215161 4 17 0 -0.329587 0.060998 -1.819840 5 35 0 -0.420916 0.217493 1.632781 6 17 0 -3.546739 1.407946 -0.406164 7 17 0 1.938920 2.650853 -0.316228 8 35 0 2.965185 -1.196714 -0.130717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201460 0.2450715 0.2148332 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8093554860 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000002 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677143926 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000038011 -0.000015345 0.000000927 2 13 0.000040451 0.000016220 -0.000003473 3 17 0.000004405 0.000001474 -0.000002059 4 17 -0.000065929 -0.000002657 0.000004657 5 35 -0.000023949 0.000000104 0.000001151 6 17 0.000002524 -0.000001737 0.000000596 7 17 0.000003384 -0.000000681 -0.000001937 8 35 0.000001104 0.000002622 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065929 RMS 0.000018932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043597 RMS 0.000011353 Search for a local minimum. Step number 30 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.16D-09 DEPred=-2.10D-09 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.83D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00535 0.02887 0.04581 0.05064 0.06643 Eigenvalues --- 0.08286 0.09434 0.10365 0.15344 0.17086 Eigenvalues --- 0.17093 0.17505 0.17654 0.17867 0.18153 Eigenvalues --- 0.20635 0.41971 0.90079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 9.59572 -9.12528 -0.01726 0.75398 -0.20716 Iteration 1 RMS(Cart)= 0.00029407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58176 0.00004 0.00026 0.00003 0.00028 4.58205 R2 4.91239 0.00001 0.00005 0.00003 0.00007 4.91247 R3 4.12299 0.00000 0.00002 -0.00001 0.00001 4.12300 R4 4.41635 0.00000 -0.00008 0.00007 -0.00001 4.41634 R5 4.11747 0.00000 0.00003 0.00000 0.00003 4.11749 R6 4.55765 -0.00004 -0.00032 0.00000 -0.00032 4.55733 R7 4.88023 -0.00001 0.00001 -0.00008 -0.00007 4.88016 R8 4.11646 0.00000 -0.00002 -0.00001 -0.00003 4.11643 A1 1.51662 -0.00001 -0.00005 -0.00002 -0.00007 1.51655 A2 1.90552 0.00000 -0.00010 -0.00002 -0.00011 1.90541 A3 1.92685 0.00000 0.00022 -0.00001 0.00021 1.92706 A4 1.90968 0.00001 0.00006 0.00001 0.00007 1.90975 A5 1.93749 0.00000 0.00003 0.00001 0.00004 1.93753 A6 2.16030 -0.00001 -0.00013 0.00001 -0.00012 2.16018 A7 1.91648 -0.00001 -0.00015 -0.00002 -0.00016 1.91631 A8 1.92371 0.00000 -0.00027 0.00001 -0.00026 1.92345 A9 2.14798 0.00001 0.00016 -0.00001 0.00015 2.14813 A10 1.52802 0.00001 0.00007 0.00001 0.00008 1.52810 A11 1.92058 0.00000 0.00009 -0.00001 0.00008 1.92067 A12 1.92769 0.00000 0.00006 0.00002 0.00008 1.92777 A13 1.69161 0.00000 0.00000 0.00000 0.00000 1.69161 A14 1.54681 0.00000 -0.00003 0.00002 -0.00001 1.54680 D1 0.01162 0.00000 -0.00007 -0.00008 -0.00015 0.01147 D2 -1.89933 0.00000 -0.00010 -0.00009 -0.00019 -1.89952 D3 1.95381 0.00000 -0.00003 -0.00009 -0.00011 1.95370 D4 -0.01077 0.00000 0.00006 0.00008 0.00014 -0.01063 D5 1.89603 0.00000 -0.00005 0.00005 0.00000 1.89603 D6 -1.94247 0.00000 -0.00016 0.00009 -0.00007 -1.94254 D7 -1.94249 0.00000 0.00034 0.00007 0.00041 -1.94208 D8 -0.01169 0.00000 0.00007 0.00008 0.00015 -0.01154 D9 1.92375 0.00000 0.00016 0.00011 0.00027 1.92402 D10 1.93456 0.00000 -0.00021 -0.00009 -0.00031 1.93425 D11 0.01082 0.00000 -0.00006 -0.00008 -0.00014 0.01068 D12 -1.91767 0.00000 -0.00019 -0.00007 -0.00027 -1.91794 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.001056 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-7.466803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816532 0.005966 -0.012823 2 13 0 -1.803459 0.007600 0.007443 3 17 0 -2.859878 0.051072 -1.897713 4 17 0 -0.001581 1.610224 -0.021006 5 35 0 -0.006585 -1.847136 -0.011153 6 17 0 -2.821062 0.062301 1.932692 7 17 0 2.804883 0.053034 1.931706 8 35 0 2.957736 0.056939 -2.051633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620048 0.000000 3 Cl 5.042187 2.178883 0.000000 4 Cl 2.424715 2.411634 3.758037 0.000000 5 Br 2.599566 2.582470 3.911980 3.457378 0.000000 6 Cl 5.029461 2.178323 3.830618 3.763306 3.917367 7 Cl 2.181799 4.994164 6.837688 3.756883 3.910204 8 Br 2.337026 5.187601 5.819653 3.910716 4.071395 6 7 8 6 Cl 0.000000 7 Cl 5.625953 0.000000 8 Br 7.019215 3.986272 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 1.402227 0.539765 -0.191934 2 13 0 -2.132232 -0.240871 -0.246302 3 17 0 -2.741818 -2.332516 -0.215328 4 17 0 -0.329882 0.061398 -1.819880 5 35 0 -0.421030 0.217396 1.632774 6 17 0 -3.547165 1.407633 -0.405945 7 17 0 1.938970 2.650860 -0.316162 8 35 0 2.965267 -1.196567 -0.130733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201575 0.2450700 0.2148338 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096808766 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000002 -0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144200 A.U. after 7 cycles NFock= 7 Conv=0.59D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000028532 -0.000013853 0.000006693 2 13 0.000029929 0.000009946 -0.000014695 3 17 -0.000002478 0.000002196 0.000001790 4 17 -0.000041340 -0.000000364 0.000003305 5 35 -0.000012741 0.000000416 0.000004701 6 17 0.000000425 -0.000002001 0.000001189 7 17 0.000001380 -0.000001462 -0.000001303 8 35 -0.000003707 0.000005121 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041340 RMS 0.000013283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026838 RMS 0.000007654 Search for a local minimum. Step number 31 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Trust test= 0.00D+00 RLast= 9.85D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00499 0.03125 0.04230 0.05050 0.05811 Eigenvalues --- 0.07066 0.09412 0.10114 0.11178 0.17086 Eigenvalues --- 0.17091 0.17523 0.17581 0.18128 0.18385 Eigenvalues --- 0.20636 0.34725 0.78325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.58472 -1.34038 0.58418 0.27595 -0.10447 Iteration 1 RMS(Cart)= 0.00016431 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58205 0.00003 0.00012 0.00004 0.00017 4.58222 R2 4.91247 0.00001 0.00001 0.00003 0.00004 4.91251 R3 4.12300 0.00000 0.00000 0.00000 0.00000 4.12300 R4 4.41634 0.00000 0.00000 -0.00001 -0.00001 4.41633 R5 4.11749 0.00000 0.00001 0.00000 0.00001 4.11750 R6 4.55733 -0.00003 -0.00017 -0.00002 -0.00020 4.55713 R7 4.88016 -0.00001 -0.00004 0.00000 -0.00005 4.88011 R8 4.11643 0.00000 -0.00001 0.00001 0.00000 4.11643 A1 1.51655 -0.00001 -0.00003 -0.00001 -0.00004 1.51651 A2 1.90541 0.00000 -0.00003 0.00001 -0.00002 1.90539 A3 1.92706 -0.00001 0.00006 -0.00002 0.00003 1.92709 A4 1.90975 0.00000 0.00007 0.00000 0.00007 1.90982 A5 1.93753 0.00000 0.00003 0.00000 0.00003 1.93757 A6 2.16018 0.00000 -0.00008 0.00001 -0.00007 2.16011 A7 1.91631 0.00000 -0.00009 0.00002 -0.00007 1.91624 A8 1.92345 0.00001 -0.00009 0.00002 -0.00008 1.92337 A9 2.14813 0.00000 0.00011 -0.00003 0.00008 2.14822 A10 1.52810 0.00001 0.00004 0.00001 0.00005 1.52815 A11 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A12 1.92777 0.00000 0.00002 -0.00001 0.00001 1.92778 A13 1.69161 0.00000 0.00000 0.00000 -0.00001 1.69161 A14 1.54680 0.00000 -0.00001 0.00000 -0.00001 1.54679 D1 0.01147 0.00000 -0.00006 -0.00005 -0.00011 0.01136 D2 -1.89952 0.00000 -0.00012 -0.00005 -0.00017 -1.89969 D3 1.95370 0.00000 -0.00003 -0.00005 -0.00008 1.95362 D4 -0.01063 0.00000 0.00006 0.00004 0.00010 -0.01053 D5 1.89603 0.00000 0.00002 0.00005 0.00007 1.89610 D6 -1.94254 0.00001 0.00000 0.00007 0.00008 -1.94246 D7 -1.94208 -0.00001 0.00015 0.00002 0.00018 -1.94190 D8 -0.01154 0.00000 0.00006 0.00005 0.00011 -0.01143 D9 1.92402 0.00000 0.00009 0.00004 0.00013 1.92415 D10 1.93425 0.00000 -0.00014 -0.00002 -0.00016 1.93409 D11 0.01068 0.00000 -0.00006 -0.00004 -0.00010 0.01059 D12 -1.91794 0.00000 -0.00006 -0.00005 -0.00011 -1.91805 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000534 0.000060 NO RMS Displacement 0.000164 0.000040 NO Predicted change in Energy=-4.670559D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816507 0.005920 -0.012830 2 13 0 -1.803463 0.007609 0.007486 3 17 0 -2.859595 0.051102 -1.897834 4 17 0 -0.001699 1.610209 -0.020829 5 35 0 -0.006660 -1.847163 -0.011040 6 17 0 -2.821197 0.062299 1.932663 7 17 0 2.805078 0.053089 1.931583 8 35 0 2.957615 0.056934 -2.051686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620028 0.000000 3 Cl 5.041945 2.178887 0.000000 4 Cl 2.424805 2.411531 3.757862 0.000000 5 Br 2.599589 2.582445 3.911858 3.457389 0.000000 6 Cl 5.029555 2.178320 3.830706 3.763207 3.917352 7 Cl 2.181798 4.994284 6.837614 3.756931 3.910322 8 Br 2.337020 5.187532 5.819247 3.910829 4.071456 6 7 8 6 Cl 0.000000 7 Cl 5.626283 0.000000 8 Br 7.019241 3.986191 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 1.402215 0.539780 -0.191892 2 13 0 -2.132218 -0.240876 -0.246317 3 17 0 -2.741447 -2.332629 -0.215336 4 17 0 -0.330013 0.061523 -1.819877 5 35 0 -0.421114 0.217493 1.632790 6 17 0 -3.547297 1.407501 -0.405962 7 17 0 1.939157 2.650816 -0.316229 8 35 0 2.965207 -1.196589 -0.130716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201515 0.2450736 0.2148365 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8099471388 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000002 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144283 A.U. after 7 cycles NFock= 7 Conv=0.33D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000022839 -0.000010637 0.000008415 2 13 0.000022673 0.000008497 -0.000017013 3 17 -0.000005475 0.000001545 0.000003440 4 17 -0.000027051 0.000000271 0.000002941 5 35 -0.000005855 0.000000603 0.000005621 6 17 -0.000001437 -0.000002865 0.000000661 7 17 -0.000000605 -0.000002469 -0.000000544 8 35 -0.000005089 0.000005056 -0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027051 RMS 0.000010234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017426 RMS 0.000006287 Search for a local minimum. Step number 32 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -8.25D-09 DEPred=-4.67D-09 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.31D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00469 0.02942 0.04263 0.04541 0.05155 Eigenvalues --- 0.06777 0.09249 0.09322 0.10591 0.17086 Eigenvalues --- 0.17091 0.17443 0.17619 0.18140 0.19395 Eigenvalues --- 0.20634 0.27077 0.74364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.57689 -3.44790 0.04616 1.15579 -0.33094 Iteration 1 RMS(Cart)= 0.00024991 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58222 0.00002 0.00022 0.00000 0.00021 4.58243 R2 4.91251 0.00000 0.00003 0.00003 0.00007 4.91258 R3 4.12300 0.00000 -0.00001 -0.00001 -0.00002 4.12298 R4 4.41633 0.00000 -0.00001 0.00002 0.00001 4.41634 R5 4.11750 0.00000 0.00001 0.00000 0.00000 4.11750 R6 4.55713 -0.00002 -0.00021 -0.00003 -0.00024 4.55690 R7 4.88011 0.00000 -0.00003 -0.00006 -0.00009 4.88003 R8 4.11643 0.00000 0.00001 0.00000 0.00001 4.11644 A1 1.51651 0.00000 -0.00004 -0.00002 -0.00006 1.51646 A2 1.90539 0.00000 -0.00002 0.00004 0.00003 1.90542 A3 1.92709 -0.00001 -0.00007 -0.00001 -0.00008 1.92701 A4 1.90982 0.00000 0.00009 -0.00002 0.00006 1.90989 A5 1.93757 0.00000 0.00005 -0.00004 0.00001 1.93758 A6 2.16011 0.00001 -0.00002 0.00004 0.00001 2.16012 A7 1.91624 0.00001 -0.00001 0.00003 0.00002 1.91626 A8 1.92337 0.00001 0.00001 0.00000 0.00001 1.92338 A9 2.14822 -0.00001 0.00001 0.00000 0.00000 2.14822 A10 1.52815 0.00000 0.00006 0.00000 0.00006 1.52822 A11 1.92066 0.00000 -0.00004 0.00001 -0.00003 1.92063 A12 1.92778 0.00000 -0.00002 -0.00003 -0.00005 1.92773 A13 1.69161 0.00000 -0.00001 0.00001 0.00000 1.69161 A14 1.54679 0.00000 -0.00001 0.00001 0.00000 1.54679 D1 0.01136 0.00000 -0.00012 -0.00009 -0.00021 0.01115 D2 -1.89969 0.00000 -0.00020 -0.00006 -0.00026 -1.89994 D3 1.95362 -0.00001 -0.00009 -0.00014 -0.00022 1.95339 D4 -0.01053 0.00000 0.00011 0.00008 0.00019 -0.01034 D5 1.89610 0.00000 0.00009 0.00011 0.00020 1.89630 D6 -1.94246 0.00001 0.00020 0.00011 0.00030 -1.94216 D7 -1.94190 -0.00001 0.00009 0.00008 0.00017 -1.94173 D8 -0.01143 0.00000 0.00012 0.00009 0.00021 -0.01122 D9 1.92415 0.00000 0.00012 0.00006 0.00017 1.92433 D10 1.93409 0.00001 -0.00010 -0.00005 -0.00015 1.93394 D11 0.01059 0.00000 -0.00011 -0.00008 -0.00019 0.01039 D12 -1.91805 0.00000 -0.00009 -0.00009 -0.00018 -1.91823 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000637 0.000060 NO RMS Displacement 0.000250 0.000040 NO Predicted change in Energy=-2.090465D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816538 0.005858 -0.012764 2 13 0 -1.803425 0.007630 0.007453 3 17 0 -2.859316 0.051116 -1.898003 4 17 0 -0.001785 1.610186 -0.020576 5 35 0 -0.006725 -1.847180 -0.010763 6 17 0 -2.821402 0.062304 1.932509 7 17 0 2.805415 0.053091 1.931482 8 35 0 2.957284 0.056994 -2.051824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620020 0.000000 3 Cl 5.041804 2.178890 0.000000 4 Cl 2.424918 2.411405 3.757780 0.000000 5 Br 2.599623 2.582398 3.911838 3.457383 0.000000 6 Cl 5.029688 2.178327 3.830716 3.763072 3.917249 7 Cl 2.181789 4.994533 6.837700 3.757053 3.910431 8 Br 2.337024 5.187235 5.818637 3.910814 4.071506 6 7 8 6 Cl 0.000000 7 Cl 5.626824 0.000000 8 Br 7.019127 3.986202 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 1.402280 0.539827 -0.191860 2 13 0 -2.132124 -0.240921 -0.246331 3 17 0 -2.741095 -2.332748 -0.215143 4 17 0 -0.330085 0.061577 -1.819870 5 35 0 -0.421210 0.217901 1.632775 6 17 0 -3.547405 1.407275 -0.406130 7 17 0 1.939568 2.650752 -0.316441 8 35 0 2.964960 -1.196825 -0.130620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201273 0.2450852 0.2148412 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8101634161 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000006 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144383 A.U. after 7 cycles NFock= 7 Conv=0.46D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000013074 -0.000006531 0.000005591 2 13 0.000010568 0.000007124 -0.000013229 3 17 -0.000005838 0.000000898 0.000003252 4 17 -0.000011362 0.000001639 0.000002248 5 35 0.000003112 -0.000000846 0.000004269 6 17 -0.000002822 -0.000003283 -0.000000056 7 17 -0.000001472 -0.000003014 0.000000195 8 35 -0.000005259 0.000004014 -0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013229 RMS 0.000006028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010913 RMS 0.000004618 Search for a local minimum. Step number 33 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.00D-08 DEPred=-2.09D-10 R= 4.81D+01 Trust test= 4.81D+01 RLast= 8.10D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00405 0.02780 0.03250 0.04239 0.05076 Eigenvalues --- 0.06627 0.08670 0.09429 0.10490 0.15339 Eigenvalues --- 0.17086 0.17093 0.17378 0.17661 0.18141 Eigenvalues --- 0.20578 0.20903 0.76418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.31136 -3.10892 0.04921 2.96815 -2.21979 Iteration 1 RMS(Cart)= 0.00036308 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58243 0.00001 0.00025 0.00003 0.00028 4.58271 R2 4.91258 0.00000 0.00009 0.00001 0.00010 4.91268 R3 4.12298 0.00000 -0.00004 0.00000 -0.00004 4.12294 R4 4.41634 0.00000 0.00000 0.00000 0.00000 4.41633 R5 4.11750 0.00000 0.00000 0.00000 0.00000 4.11750 R6 4.55690 -0.00001 -0.00023 0.00000 -0.00023 4.55666 R7 4.88003 0.00000 -0.00011 0.00005 -0.00006 4.87996 R8 4.11644 0.00000 0.00004 0.00000 0.00004 4.11648 A1 1.51646 0.00000 -0.00008 0.00001 -0.00007 1.51639 A2 1.90542 0.00000 0.00006 0.00003 0.00009 1.90551 A3 1.92701 -0.00001 -0.00025 -0.00001 -0.00026 1.92675 A4 1.90989 0.00000 0.00001 0.00000 0.00000 1.90989 A5 1.93758 0.00000 -0.00003 -0.00001 -0.00004 1.93754 A6 2.16012 0.00001 0.00020 -0.00001 0.00019 2.16031 A7 1.91626 0.00001 0.00019 0.00001 0.00020 1.91646 A8 1.92338 0.00001 0.00018 -0.00001 0.00017 1.92355 A9 2.14822 -0.00001 -0.00020 0.00001 -0.00020 2.14802 A10 1.52822 0.00000 0.00006 0.00001 0.00006 1.52828 A11 1.92063 0.00000 -0.00002 0.00001 -0.00001 1.92062 A12 1.92773 0.00000 -0.00011 -0.00002 -0.00013 1.92759 A13 1.69161 0.00000 0.00001 0.00000 0.00001 1.69161 A14 1.54679 0.00000 0.00002 -0.00001 0.00001 1.54680 D1 0.01115 0.00000 -0.00031 0.00001 -0.00030 0.01085 D2 -1.89994 0.00000 -0.00030 0.00001 -0.00028 -1.90023 D3 1.95339 -0.00001 -0.00039 0.00000 -0.00039 1.95300 D4 -0.01034 0.00000 0.00029 -0.00001 0.00028 -0.01006 D5 1.89630 0.00000 0.00033 0.00003 0.00035 1.89665 D6 -1.94216 0.00001 0.00059 0.00000 0.00059 -1.94157 D7 -1.94173 -0.00001 0.00009 -0.00001 0.00008 -1.94165 D8 -0.01122 0.00000 0.00031 -0.00001 0.00030 -0.01092 D9 1.92433 0.00000 0.00022 -0.00003 0.00018 1.92451 D10 1.93394 0.00001 -0.00005 0.00002 -0.00003 1.93391 D11 0.01039 0.00000 -0.00029 0.00001 -0.00028 0.01011 D12 -1.91823 0.00000 -0.00028 0.00000 -0.00028 -1.91851 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.001089 0.000060 NO RMS Displacement 0.000363 0.000040 NO Predicted change in Energy=-1.995951D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816684 0.005795 -0.012599 2 13 0 -1.803307 0.007696 0.007295 3 17 0 -2.859194 0.051076 -1.898165 4 17 0 -0.001774 1.610193 -0.020292 5 35 0 -0.006717 -1.847182 -0.010303 6 17 0 -2.821685 0.062306 1.932167 7 17 0 2.805870 0.052977 1.931467 8 35 0 2.956708 0.057140 -2.052056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620046 0.000000 3 Cl 5.041948 2.178890 0.000000 4 Cl 2.425065 2.411282 3.757939 0.000000 5 Br 2.599677 2.582366 3.912036 3.457392 0.000000 6 Cl 5.029889 2.178350 3.830532 3.762971 3.917062 7 Cl 2.181768 4.994897 6.838058 3.757280 3.910463 8 Br 2.337023 5.186628 5.817941 3.910582 4.071497 6 7 8 6 Cl 0.000000 7 Cl 5.627563 0.000000 8 Br 7.018824 3.986380 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 1.402487 0.539905 -0.191870 2 13 0 -2.131907 -0.241009 -0.246365 3 17 0 -2.740977 -2.332799 -0.214631 4 17 0 -0.330020 0.061469 -1.819893 5 35 0 -0.421258 0.218717 1.632716 6 17 0 -3.547457 1.406955 -0.406487 7 17 0 1.940220 2.650672 -0.316833 8 35 0 2.964470 -1.197365 -0.130419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200791 0.2451045 0.2148469 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8097284931 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000008 0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144440 A.U. after 7 cycles NFock= 7 Conv=0.56D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000005679 -0.000003465 0.000000418 2 13 -0.000005996 0.000003368 0.000000053 3 17 0.000000170 0.000001038 -0.000000453 4 17 0.000001877 0.000000322 0.000001328 5 35 0.000011116 0.000000556 -0.000000653 6 17 -0.000001181 -0.000002226 -0.000000667 7 17 0.000000178 -0.000001864 0.000000123 8 35 -0.000000486 0.000002271 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011116 RMS 0.000003152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007416 RMS 0.000001990 Search for a local minimum. Step number 34 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -5.69D-09 DEPred=-2.00D-09 R= 2.85D+00 Trust test= 2.85D+00 RLast= 1.25D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00431 0.02734 0.02935 0.04226 0.05052 Eigenvalues --- 0.06576 0.07667 0.09268 0.10052 0.10656 Eigenvalues --- 0.17086 0.17092 0.17264 0.17650 0.18141 Eigenvalues --- 0.20503 0.20966 0.78712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04939 0.01001 -0.25914 0.24879 -0.04906 Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58271 0.00000 0.00001 0.00000 0.00001 4.58272 R2 4.91268 -0.00001 0.00000 -0.00001 -0.00001 4.91267 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41633 0.00000 0.00000 0.00000 0.00000 4.41633 R5 4.11750 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55666 0.00000 0.00000 0.00000 0.00000 4.55666 R7 4.87996 0.00001 0.00000 0.00000 0.00000 4.87996 R8 4.11648 0.00000 0.00000 0.00000 0.00000 4.11649 A1 1.51639 0.00000 0.00000 0.00000 0.00000 1.51638 A2 1.90551 0.00000 0.00000 0.00001 0.00002 1.90552 A3 1.92675 0.00000 -0.00001 0.00000 -0.00002 1.92673 A4 1.90989 0.00000 -0.00001 0.00000 -0.00001 1.90988 A5 1.93754 0.00000 -0.00001 0.00000 -0.00001 1.93753 A6 2.16031 0.00000 0.00002 0.00000 0.00001 2.16032 A7 1.91646 0.00000 0.00002 0.00000 0.00001 1.91647 A8 1.92355 0.00000 0.00001 0.00000 0.00001 1.92356 A9 2.14802 0.00000 -0.00002 0.00000 -0.00002 2.14800 A10 1.52828 0.00000 0.00000 0.00000 0.00000 1.52828 A11 1.92062 0.00000 0.00000 0.00000 0.00001 1.92063 A12 1.92759 0.00000 -0.00001 0.00000 0.00000 1.92759 A13 1.69161 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54680 0.00000 0.00000 0.00000 0.00001 1.54680 D1 0.01085 0.00000 -0.00001 0.00000 -0.00002 0.01084 D2 -1.90023 0.00000 0.00000 0.00000 -0.00001 -1.90024 D3 1.95300 0.00000 -0.00002 -0.00001 -0.00003 1.95297 D4 -0.01006 0.00000 0.00001 0.00000 0.00002 -0.01005 D5 1.89665 0.00000 0.00002 0.00002 0.00003 1.89669 D6 -1.94157 0.00000 0.00003 0.00001 0.00004 -1.94154 D7 -1.94165 0.00000 0.00000 0.00001 0.00001 -1.94165 D8 -0.01092 0.00000 0.00001 0.00000 0.00002 -0.01090 D9 1.92451 0.00000 0.00001 0.00001 0.00001 1.92453 D10 1.93391 0.00000 0.00001 -0.00001 0.00000 1.93391 D11 0.01011 0.00000 -0.00001 0.00000 -0.00002 0.01010 D12 -1.91851 0.00000 -0.00002 -0.00001 -0.00002 -1.91853 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.494266D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816697 0.005799 -0.012587 2 13 0 -1.803302 0.007701 0.007288 3 17 0 -2.859189 0.051067 -1.898173 4 17 0 -0.001769 1.610196 -0.020277 5 35 0 -0.006707 -1.847171 -0.010270 6 17 0 -2.821720 0.062305 1.932140 7 17 0 2.805908 0.052956 1.931466 8 35 0 2.956668 0.057147 -2.052074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620054 0.000000 3 Cl 5.041963 2.178890 0.000000 4 Cl 2.425070 2.411280 3.757956 0.000000 5 Br 2.599674 2.582366 3.912051 3.457385 0.000000 6 Cl 5.029917 2.178351 3.830514 3.762980 3.917059 7 Cl 2.181767 4.994930 6.838089 3.757306 3.910450 8 Br 2.337023 5.186591 5.817896 3.910563 4.071484 6 7 8 6 Cl 0.000000 7 Cl 5.627635 0.000000 8 Br 7.018814 3.986394 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 1.402503 0.539910 -0.191882 2 13 0 -2.131897 -0.241013 -0.246364 3 17 0 -2.740977 -2.332800 -0.214578 4 17 0 -0.330014 0.061453 -1.819896 5 35 0 -0.421250 0.218782 1.632702 6 17 0 -3.547475 1.406927 -0.406509 7 17 0 1.940270 2.650666 -0.316857 8 35 0 2.964434 -1.197406 -0.130402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200774 0.2451056 0.2148469 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8096535456 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144437 A.U. after 5 cycles NFock= 5 Conv=0.52D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000006366 -0.000003564 -0.000000143 2 13 -0.000006607 0.000003117 0.000000624 3 17 0.000000737 0.000001118 -0.000000647 4 17 0.000002062 0.000000489 0.000001556 5 35 0.000010752 0.000000006 -0.000000877 6 17 -0.000000763 -0.000002074 -0.000000679 7 17 0.000000273 -0.000001446 0.000000065 8 35 -0.000000089 0.000002355 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010752 RMS 0.000003199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006941 RMS 0.000001876 Search for a local minimum. Step number 35 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 2.76D-10 DEPred=-1.49D-10 R=-1.85D+00 Trust test=-1.85D+00 RLast= 8.46D-05 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00407 0.02575 0.03249 0.04242 0.05052 Eigenvalues --- 0.06081 0.06857 0.08050 0.09575 0.10497 Eigenvalues --- 0.15774 0.17088 0.17095 0.17182 0.18109 Eigenvalues --- 0.18698 0.20821 0.46314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.15569 -2.12950 -0.26165 0.46531 -0.22985 Iteration 1 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58272 0.00000 0.00002 0.00000 0.00002 4.58273 R2 4.91267 -0.00001 -0.00002 0.00000 -0.00002 4.91265 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41633 0.00000 0.00000 0.00001 0.00000 4.41634 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55666 0.00000 0.00000 0.00000 0.00000 4.55665 R7 4.87996 0.00001 0.00001 0.00002 0.00002 4.87999 R8 4.11649 0.00000 0.00000 0.00000 0.00000 4.11649 A1 1.51638 0.00000 -0.00001 0.00001 0.00000 1.51638 A2 1.90552 0.00000 0.00003 0.00000 0.00003 1.90556 A3 1.92673 0.00000 -0.00002 -0.00001 -0.00003 1.92671 A4 1.90988 0.00000 -0.00001 0.00000 -0.00001 1.90987 A5 1.93753 0.00000 -0.00001 0.00000 -0.00001 1.93752 A6 2.16032 0.00000 0.00001 0.00000 0.00002 2.16034 A7 1.91647 0.00000 0.00001 -0.00001 0.00000 1.91648 A8 1.92356 0.00000 0.00001 0.00000 0.00001 1.92357 A9 2.14800 0.00000 -0.00003 0.00000 -0.00003 2.14797 A10 1.52828 0.00000 -0.00001 0.00000 -0.00001 1.52827 A11 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A12 1.92759 0.00000 0.00000 0.00001 0.00001 1.92760 A13 1.69162 0.00000 0.00001 0.00000 0.00000 1.69162 A14 1.54680 0.00000 0.00001 0.00000 0.00000 1.54681 D1 0.01084 0.00000 -0.00002 -0.00001 -0.00003 0.01080 D2 -1.90024 0.00000 -0.00001 -0.00001 -0.00002 -1.90026 D3 1.95297 0.00000 -0.00004 -0.00001 -0.00005 1.95292 D4 -0.01005 0.00000 0.00002 0.00001 0.00003 -0.01002 D5 1.89669 0.00000 0.00005 0.00002 0.00006 1.89675 D6 -1.94154 0.00000 0.00004 0.00002 0.00006 -1.94147 D7 -1.94165 0.00000 0.00002 0.00001 0.00003 -1.94162 D8 -0.01090 0.00000 0.00002 0.00001 0.00003 -0.01087 D9 1.92453 0.00000 0.00002 0.00002 0.00005 1.92457 D10 1.93391 0.00000 -0.00001 -0.00002 -0.00003 1.93388 D11 0.01010 0.00000 -0.00002 -0.00001 -0.00003 0.01007 D12 -1.91853 0.00000 -0.00004 -0.00001 -0.00005 -1.91858 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000167 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-2.985912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816712 0.005807 -0.012569 2 13 0 -1.803296 0.007707 0.007290 3 17 0 -2.859145 0.051054 -1.898195 4 17 0 -0.001766 1.610203 -0.020242 5 35 0 -0.006678 -1.847160 -0.010203 6 17 0 -2.821808 0.062313 1.932093 7 17 0 2.805985 0.052914 1.931452 8 35 0 2.956582 0.057162 -2.052113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620063 0.000000 3 Cl 5.041951 2.178891 0.000000 4 Cl 2.425078 2.411278 3.757961 0.000000 5 Br 2.599662 2.582378 3.912071 3.457381 0.000000 6 Cl 5.029987 2.178352 3.830487 3.763005 3.917085 7 Cl 2.181765 4.994989 6.838121 3.757356 3.910420 8 Br 2.337025 5.186523 5.817766 3.910532 4.071456 6 7 8 6 Cl 0.000000 7 Cl 5.627801 0.000000 8 Br 7.018812 3.986414 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 1.402521 0.539921 -0.191910 2 13 0 -2.131885 -0.241016 -0.246355 3 17 0 -2.740925 -2.332815 -0.214472 4 17 0 -0.330015 0.061421 -1.819904 5 35 0 -0.421226 0.218912 1.632684 6 17 0 -3.547542 1.406851 -0.406558 7 17 0 1.940358 2.650656 -0.316911 8 35 0 2.964365 -1.197474 -0.130375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200733 0.2451078 0.2148473 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8095044157 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000001 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144433 A.U. after 6 cycles NFock= 6 Conv=0.29D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000006932 -0.000003711 -0.000001287 2 13 -0.000006711 0.000002510 0.000000354 3 17 0.000001345 0.000001030 -0.000000776 4 17 0.000002416 0.000000277 0.000002422 5 35 0.000008927 -0.000000008 -0.000000861 6 17 0.000000057 -0.000002065 -0.000000435 7 17 0.000000352 -0.000000600 0.000000066 8 35 0.000000547 0.000002567 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008927 RMS 0.000003046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005837 RMS 0.000001653 Search for a local minimum. Step number 36 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 4.40D-10 DEPred=-2.99D-10 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.65D-04 DXMaxT set to 3.57D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 Eigenvalues --- 0.00337 0.02480 0.03551 0.04210 0.05091 Eigenvalues --- 0.05483 0.06548 0.06779 0.09296 0.10440 Eigenvalues --- 0.12676 0.17087 0.17093 0.17136 0.18103 Eigenvalues --- 0.18690 0.20998 0.34446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.08506 -3.57097 1.38240 0.22483 -0.12132 Iteration 1 RMS(Cart)= 0.00011030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58273 0.00000 0.00002 -0.00001 0.00001 4.58274 R2 4.91265 -0.00001 -0.00004 -0.00001 -0.00005 4.91260 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41634 0.00000 0.00001 0.00000 0.00000 4.41634 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55665 0.00000 -0.00001 0.00000 0.00000 4.55665 R7 4.87999 0.00001 0.00004 0.00000 0.00004 4.88003 R8 4.11649 0.00000 0.00000 0.00000 -0.00001 4.11648 A1 1.51638 0.00000 0.00001 0.00000 0.00001 1.51639 A2 1.90556 0.00000 0.00004 0.00000 0.00004 1.90560 A3 1.92671 0.00000 -0.00002 -0.00001 -0.00003 1.92668 A4 1.90987 0.00000 -0.00001 0.00000 -0.00001 1.90986 A5 1.93752 0.00000 -0.00001 0.00001 -0.00001 1.93751 A6 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A7 1.91648 0.00000 -0.00003 0.00000 -0.00003 1.91644 A8 1.92357 0.00000 -0.00002 0.00000 -0.00002 1.92355 A9 2.14797 0.00000 -0.00001 0.00000 0.00000 2.14797 A10 1.52827 0.00000 -0.00001 0.00000 -0.00001 1.52826 A11 1.92065 0.00000 0.00003 0.00000 0.00003 1.92067 A12 1.92760 0.00000 0.00004 0.00000 0.00003 1.92764 A13 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01080 0.00000 -0.00004 -0.00002 -0.00006 0.01074 D2 -1.90026 0.00000 -0.00003 -0.00003 -0.00006 -1.90031 D3 1.95292 0.00000 -0.00005 -0.00002 -0.00007 1.95286 D4 -0.01002 0.00000 0.00003 0.00002 0.00006 -0.00996 D5 1.89675 0.00000 0.00008 0.00002 0.00010 1.89685 D6 -1.94147 0.00000 0.00005 0.00003 0.00008 -1.94139 D7 -1.94162 0.00000 0.00006 0.00002 0.00009 -1.94153 D8 -0.01087 0.00000 0.00004 0.00002 0.00006 -0.01081 D9 1.92457 0.00000 0.00008 0.00002 0.00010 1.92467 D10 1.93388 0.00000 -0.00007 -0.00002 -0.00010 1.93379 D11 0.01007 0.00000 -0.00003 -0.00002 -0.00006 0.01001 D12 -1.91858 0.00000 -0.00007 -0.00002 -0.00008 -1.91867 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000293 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-2.204871D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816710 0.005810 -0.012554 2 13 0 -1.803301 0.007704 0.007316 3 17 0 -2.859005 0.051048 -1.898251 4 17 0 -0.001774 1.610202 -0.020162 5 35 0 -0.006643 -1.847158 -0.010095 6 17 0 -2.821963 0.062335 1.932036 7 17 0 2.806116 0.052871 1.931400 8 35 0 2.956446 0.057188 -2.052176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620066 0.000000 3 Cl 5.041846 2.178894 0.000000 4 Cl 2.425081 2.411276 3.757918 0.000000 5 Br 2.599637 2.582401 3.912069 3.457379 0.000000 6 Cl 5.030101 2.178349 3.830483 3.763036 3.917150 7 Cl 2.181764 4.995083 6.838115 3.757408 3.910387 8 Br 2.337027 5.186438 5.817490 3.910499 4.071428 6 7 8 6 Cl 0.000000 7 Cl 5.628087 0.000000 8 Br 7.018830 3.986414 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 1.402523 0.539935 -0.191941 2 13 0 -2.131883 -0.241023 -0.246333 3 17 0 -2.740746 -2.332874 -0.214333 4 17 0 -0.330033 0.061401 -1.819906 5 35 0 -0.421203 0.219103 1.632670 6 17 0 -3.547681 1.406708 -0.406640 7 17 0 1.940485 2.650635 -0.316999 8 35 0 2.964267 -1.197550 -0.130342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200673 0.2451115 0.2148488 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8094445665 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144428 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000005650 -0.000003329 -0.000002429 2 13 -0.000005453 0.000002208 -0.000001747 3 17 0.000001055 0.000000554 -0.000000354 4 17 0.000002659 0.000000286 0.000003849 5 35 0.000005690 -0.000000119 -0.000000331 6 17 0.000000704 -0.000002488 -0.000000003 7 17 0.000000070 0.000000197 0.000000248 8 35 0.000000925 0.000002693 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005690 RMS 0.000002566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003783 RMS 0.000001460 Search for a local minimum. Step number 37 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 4.50D-10 DEPred=-2.20D-10 R=-2.04D+00 Trust test=-2.04D+00 RLast= 2.84D-04 DXMaxT set to 1.78D-01 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00287 0.02318 0.02985 0.04163 0.04365 Eigenvalues --- 0.05126 0.06460 0.06703 0.08949 0.10205 Eigenvalues --- 0.11393 0.17067 0.17089 0.17126 0.18111 Eigenvalues --- 0.19055 0.21477 0.31508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.24999 -2.20752 1.19858 -0.20445 -0.03660 Iteration 1 RMS(Cart)= 0.00010925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58274 0.00000 0.00000 0.00000 0.00001 4.58275 R2 4.91260 0.00000 -0.00004 -0.00001 -0.00005 4.91255 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41634 0.00000 0.00000 0.00000 0.00000 4.41635 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55665 0.00000 -0.00001 0.00000 -0.00001 4.55664 R7 4.88003 0.00000 0.00003 0.00002 0.00005 4.88008 R8 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11648 A1 1.51639 0.00000 0.00001 0.00000 0.00001 1.51640 A2 1.90560 0.00000 0.00002 -0.00001 0.00002 1.90561 A3 1.92668 0.00000 -0.00002 0.00000 -0.00002 1.92666 A4 1.90986 0.00000 0.00000 0.00000 0.00000 1.90986 A5 1.93751 0.00000 0.00000 0.00001 0.00001 1.93752 A6 2.16034 0.00000 -0.00001 0.00000 -0.00001 2.16033 A7 1.91644 0.00000 -0.00003 0.00001 -0.00003 1.91642 A8 1.92355 0.00000 -0.00002 0.00000 -0.00002 1.92353 A9 2.14797 0.00000 0.00001 0.00000 0.00001 2.14798 A10 1.52826 0.00000 -0.00001 0.00000 -0.00001 1.52825 A11 1.92067 0.00000 0.00001 0.00000 0.00002 1.92069 A12 1.92764 0.00000 0.00003 -0.00001 0.00002 1.92766 A13 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01074 0.00000 -0.00006 -0.00001 -0.00007 0.01067 D2 -1.90031 0.00000 -0.00006 -0.00002 -0.00008 -1.90040 D3 1.95286 0.00000 -0.00006 0.00000 -0.00006 1.95280 D4 -0.00996 0.00000 0.00005 0.00001 0.00007 -0.00989 D5 1.89685 0.00000 0.00008 0.00001 0.00009 1.89694 D6 -1.94139 0.00000 0.00007 0.00001 0.00009 -1.94131 D7 -1.94153 0.00000 0.00008 0.00002 0.00010 -1.94143 D8 -0.01081 0.00000 0.00006 0.00001 0.00007 -0.01073 D9 1.92467 0.00000 0.00009 0.00001 0.00009 1.92476 D10 1.93379 0.00000 -0.00009 -0.00001 -0.00010 1.93369 D11 0.01001 0.00000 -0.00005 -0.00001 -0.00007 0.00994 D12 -1.91867 0.00000 -0.00007 -0.00002 -0.00009 -1.91875 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000279 0.000060 NO RMS Displacement 0.000109 0.000040 NO Predicted change in Energy=-3.102717D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816701 0.005797 -0.012547 2 13 0 -1.803309 0.007709 0.007339 3 17 0 -2.858857 0.051045 -1.898316 4 17 0 -0.001780 1.610200 -0.020066 5 35 0 -0.006623 -1.847163 -0.009983 6 17 0 -2.822106 0.062349 1.931983 7 17 0 2.806242 0.052849 1.931338 8 35 0 2.956317 0.057214 -2.052236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620064 0.000000 3 Cl 5.041727 2.178894 0.000000 4 Cl 2.425085 2.411272 3.757882 0.000000 5 Br 2.599611 2.582427 3.912062 3.457381 0.000000 6 Cl 5.030201 2.178345 3.830492 3.763054 3.917194 7 Cl 2.181764 4.995175 6.838099 3.757434 3.910370 8 Br 2.337029 5.186361 5.817214 3.910476 4.071421 6 7 8 6 Cl 0.000000 7 Cl 5.628356 0.000000 8 Br 7.018847 3.986403 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 1.402519 0.539944 -0.191949 2 13 0 -2.131881 -0.241037 -0.246326 3 17 0 -2.740552 -2.332942 -0.214218 4 17 0 -0.330048 0.061406 -1.819908 5 35 0 -0.421199 0.219284 1.632663 6 17 0 -3.547810 1.406569 -0.406715 7 17 0 1.940608 2.650607 -0.317088 8 35 0 2.964180 -1.197617 -0.130309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200610 0.2451150 0.2148505 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8094373810 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144423 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000003956 -0.000002319 -0.000002833 2 13 -0.000003813 0.000001705 -0.000003171 3 17 0.000000503 0.000000250 -0.000000043 4 17 0.000002578 0.000000139 0.000004553 5 35 0.000003149 0.000000039 -0.000000160 6 17 0.000000837 -0.000002765 0.000000341 7 17 -0.000000216 0.000000436 0.000000492 8 35 0.000000918 0.000002515 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004553 RMS 0.000002151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003315 RMS 0.000001414 Search for a local minimum. Step number 38 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 5.56D-10 DEPred=-3.10D-10 R=-1.79D+00 Trust test=-1.79D+00 RLast= 3.01D-04 DXMaxT set to 8.92D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00234 0.02079 0.02853 0.03879 0.04251 Eigenvalues --- 0.05067 0.06431 0.06789 0.08753 0.09956 Eigenvalues --- 0.10744 0.17011 0.17089 0.17124 0.18111 Eigenvalues --- 0.19011 0.21573 0.28687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.63532858D-10. DidBck=F Rises=F RFO-DIIS coefs: 4.59781 -6.13075 2.39017 1.25312 -1.11036 Iteration 1 RMS(Cart)= 0.00013934 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58275 0.00000 0.00002 -0.00002 0.00001 4.58275 R2 4.91255 0.00000 -0.00006 -0.00001 -0.00007 4.91248 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55664 0.00000 -0.00003 0.00002 -0.00001 4.55663 R7 4.88008 0.00000 0.00006 0.00000 0.00006 4.88014 R8 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11647 A1 1.51640 0.00000 0.00001 0.00000 0.00002 1.51641 A2 1.90561 0.00000 -0.00002 -0.00001 -0.00003 1.90558 A3 1.92666 0.00000 -0.00002 0.00001 -0.00001 1.92665 A4 1.90986 0.00000 0.00003 -0.00001 0.00002 1.90988 A5 1.93752 0.00000 0.00004 -0.00001 0.00004 1.93756 A6 2.16033 0.00000 -0.00003 0.00000 -0.00003 2.16030 A7 1.91642 0.00000 0.00000 0.00000 0.00001 1.91643 A8 1.92353 0.00000 -0.00003 0.00000 -0.00003 1.92350 A9 2.14798 0.00000 0.00003 0.00000 0.00003 2.14801 A10 1.52825 0.00000 0.00000 -0.00001 -0.00001 1.52824 A11 1.92069 0.00000 0.00001 0.00000 0.00001 1.92070 A12 1.92766 0.00000 -0.00002 0.00000 -0.00002 1.92763 A13 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01067 0.00000 -0.00013 -0.00001 -0.00013 0.01054 D2 -1.90040 0.00000 -0.00016 0.00000 -0.00016 -1.90055 D3 1.95280 0.00000 -0.00007 -0.00001 -0.00008 1.95271 D4 -0.00989 0.00000 0.00012 0.00001 0.00012 -0.00977 D5 1.89694 0.00000 0.00010 0.00000 0.00010 1.89703 D6 -1.94131 0.00000 0.00013 -0.00001 0.00012 -1.94119 D7 -1.94143 0.00000 0.00015 0.00001 0.00017 -1.94126 D8 -0.01073 0.00000 0.00013 0.00001 0.00013 -0.01060 D9 1.92476 0.00000 0.00010 0.00001 0.00011 1.92487 D10 1.93369 0.00000 -0.00012 -0.00001 -0.00012 1.93357 D11 0.00994 0.00000 -0.00012 -0.00001 -0.00012 0.00982 D12 -1.91875 0.00000 -0.00012 -0.00001 -0.00013 -1.91888 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000339 0.000060 NO RMS Displacement 0.000139 0.000040 NO Predicted change in Energy=-8.773001D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816681 0.005754 -0.012551 2 13 0 -1.803323 0.007741 0.007349 3 17 0 -2.858677 0.051041 -1.898411 4 17 0 -0.001769 1.610198 -0.019898 5 35 0 -0.006627 -1.847169 -0.009828 6 17 0 -2.822260 0.062335 1.931917 7 17 0 2.806392 0.052864 1.931249 8 35 0 2.956169 0.057237 -2.052313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Cl 5.041576 2.178893 0.000000 4 Cl 2.425088 2.411267 3.757886 0.000000 5 Br 2.599573 2.582460 3.912050 3.457385 0.000000 6 Cl 5.030301 2.178342 3.830518 3.763062 3.917189 7 Cl 2.181767 4.995287 6.838078 3.757396 3.910368 8 Br 2.337031 5.186272 5.816886 3.910472 4.071445 6 7 8 6 Cl 0.000000 7 Cl 5.628660 0.000000 8 Br 7.018857 3.986379 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 1.402510 0.539943 -0.191918 2 13 0 -2.131874 -0.241075 -0.246357 3 17 0 -2.740307 -2.333046 -0.214124 4 17 0 -0.330048 0.061489 -1.819916 5 35 0 -0.421231 0.219490 1.632653 6 17 0 -3.547946 1.406403 -0.406774 7 17 0 1.940757 2.650560 -0.317191 8 35 0 2.964087 -1.197695 -0.130263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200532 0.2451193 0.2148524 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8095058240 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144421 A.U. after 6 cycles NFock= 6 Conv=0.64D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000001079 -0.000000242 -0.000000954 2 13 -0.000001201 0.000000338 -0.000002252 3 17 -0.000000058 0.000000670 0.000000017 4 17 0.000000595 0.000000109 0.000003259 5 35 0.000001464 -0.000000040 -0.000001181 6 17 0.000000212 -0.000002367 0.000000191 7 17 -0.000000311 -0.000000334 0.000000482 8 35 0.000000379 0.000001867 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001613 RMS 0.000000687 Search for a local minimum. Step number 39 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.98D-10 DEPred=-8.77D-10 R=-2.26D-01 Trust test=-2.26D-01 RLast= 4.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.01928 0.02934 0.03905 0.04233 Eigenvalues --- 0.05013 0.06156 0.06678 0.08448 0.09783 Eigenvalues --- 0.10622 0.13671 0.16935 0.17090 0.17140 Eigenvalues --- 0.18111 0.19050 0.21553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.25878612D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.73986 -1.69918 1.32526 -0.32724 -0.03870 Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 R2 4.91248 0.00000 -0.00002 0.00000 -0.00002 4.91246 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55663 0.00000 0.00000 0.00000 0.00000 4.55663 R7 4.88014 0.00000 0.00002 0.00001 0.00002 4.88017 R8 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 A1 1.51641 0.00000 0.00000 0.00000 0.00001 1.51642 A2 1.90558 0.00000 -0.00002 0.00000 -0.00003 1.90555 A3 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A4 1.90988 0.00000 0.00001 0.00000 0.00001 1.90989 A5 1.93756 0.00000 0.00002 -0.00001 0.00001 1.93757 A6 2.16030 0.00000 -0.00001 0.00000 -0.00001 2.16029 A7 1.91643 0.00000 0.00002 0.00000 0.00002 1.91645 A8 1.92350 0.00000 -0.00001 0.00000 -0.00001 1.92349 A9 2.14801 0.00000 0.00001 0.00000 0.00001 2.14802 A10 1.52824 0.00000 0.00000 0.00000 0.00000 1.52824 A11 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A12 1.92763 0.00000 -0.00002 0.00000 -0.00002 1.92761 A13 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01054 0.00000 -0.00005 0.00000 -0.00005 0.01049 D2 -1.90055 0.00000 -0.00006 0.00000 -0.00006 -1.90061 D3 1.95271 0.00000 -0.00003 0.00000 -0.00004 1.95268 D4 -0.00977 0.00000 0.00005 0.00000 0.00005 -0.00972 D5 1.89703 0.00000 0.00002 0.00000 0.00002 1.89705 D6 -1.94119 0.00000 0.00004 -0.00001 0.00003 -1.94115 D7 -1.94126 0.00000 0.00006 0.00000 0.00006 -1.94121 D8 -0.01060 0.00000 0.00005 0.00000 0.00005 -0.01055 D9 1.92487 0.00000 0.00003 0.00000 0.00003 1.92489 D10 1.93357 0.00000 -0.00003 0.00000 -0.00003 1.93354 D11 0.00982 0.00000 -0.00005 0.00000 -0.00005 0.00977 D12 -1.91888 0.00000 -0.00004 0.00000 -0.00004 -1.91892 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000124 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-9.441067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816675 0.005737 -0.012557 2 13 0 -1.803327 0.007759 0.007344 3 17 0 -2.858636 0.051042 -1.898441 4 17 0 -0.001759 1.610200 -0.019832 5 35 0 -0.006631 -1.847168 -0.009784 6 17 0 -2.822295 0.062316 1.931897 7 17 0 2.806428 0.052885 1.931223 8 35 0 2.956131 0.057229 -2.052336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620057 0.000000 3 Cl 5.041542 2.178891 0.000000 4 Cl 2.425089 2.411266 3.757911 0.000000 5 Br 2.599560 2.582473 3.912053 3.457387 0.000000 6 Cl 5.030322 2.178343 3.830527 3.763059 3.917170 7 Cl 2.181768 4.995317 6.838076 3.757361 3.910372 8 Br 2.337031 5.186248 5.816807 3.910487 4.071450 6 7 8 6 Cl 0.000000 7 Cl 5.628731 0.000000 8 Br 7.018856 3.986373 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 1.402509 0.539940 -0.191901 2 13 0 -2.131871 -0.241091 -0.246378 3 17 0 -2.740248 -2.333076 -0.214123 4 17 0 -0.330046 0.061549 -1.819922 5 35 0 -0.421242 0.219532 1.632649 6 17 0 -3.547975 1.406363 -0.406761 7 17 0 1.940795 2.650546 -0.317213 8 35 0 2.964064 -1.197718 -0.130250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200509 0.2451204 0.2148528 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8095125924 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer5_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4677144422 A.U. after 6 cycles NFock= 6 Conv=0.19D-09 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000000180 0.000000401 0.000000381 2 13 -0.000000174 -0.000000484 -0.000000873 3 17 -0.000000003 0.000001057 -0.000000121 4 17 -0.000000531 0.000000013 0.000002020 5 35 0.000001067 0.000000079 -0.000001858 6 17 -0.000000122 -0.000002017 -0.000000098 7 17 -0.000000174 -0.000000810 0.000000294 8 35 0.000000117 0.000001761 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000998 RMS 0.000000360 Search for a local minimum. Step number 40 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.34D-10 DEPred=-9.44D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.01927 0.02951 0.04127 0.04335 Eigenvalues --- 0.05058 0.05923 0.06153 0.06726 0.08392 Eigenvalues --- 0.09885 0.10625 0.16856 0.17090 0.17144 Eigenvalues --- 0.18111 0.19235 0.21345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.11799369D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.06954 -1.70466 1.29854 -0.89977 0.23635 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58275 0.00000 0.00000 0.00000 0.00000 4.58275 R2 4.91246 0.00000 0.00000 0.00000 -0.00001 4.91245 R3 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R4 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R5 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 R6 4.55663 0.00000 0.00000 0.00000 0.00000 4.55663 R7 4.88017 0.00000 0.00001 -0.00001 0.00000 4.88017 R8 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 A1 1.51642 0.00000 0.00000 0.00000 0.00000 1.51642 A2 1.90555 0.00000 -0.00001 0.00000 -0.00001 1.90555 A3 1.92666 0.00000 0.00001 0.00000 0.00001 1.92667 A4 1.90989 0.00000 0.00000 0.00000 0.00001 1.90990 A5 1.93757 0.00000 0.00000 0.00000 -0.00001 1.93757 A6 2.16029 0.00000 0.00000 0.00000 0.00000 2.16029 A7 1.91645 0.00000 0.00001 0.00000 0.00001 1.91645 A8 1.92349 0.00000 0.00000 0.00000 0.00000 1.92350 A9 2.14802 0.00000 0.00000 0.00000 0.00000 2.14802 A10 1.52824 0.00000 0.00000 0.00000 0.00000 1.52824 A11 1.92070 0.00000 0.00000 0.00000 -0.00001 1.92069 A12 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A13 1.69162 0.00000 0.00000 0.00000 0.00000 1.69162 A14 1.54681 0.00000 0.00000 0.00000 0.00000 1.54681 D1 0.01049 0.00000 0.00000 0.00000 -0.00001 0.01048 D2 -1.90061 0.00000 -0.00001 -0.00001 -0.00001 -1.90063 D3 1.95268 0.00000 -0.00001 -0.00001 -0.00002 1.95266 D4 -0.00972 0.00000 0.00000 0.00000 0.00001 -0.00972 D5 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 D6 -1.94115 0.00000 0.00000 0.00000 0.00000 -1.94116 D7 -1.94121 0.00000 0.00000 0.00000 0.00000 -1.94120 D8 -0.01055 0.00000 0.00000 0.00000 0.00001 -0.01054 D9 1.92489 0.00000 0.00000 0.00000 0.00000 1.92490 D10 1.93354 0.00000 0.00000 0.00000 0.00000 1.93354 D11 0.00977 0.00000 0.00000 0.00000 -0.00001 0.00977 D12 -1.91892 0.00000 0.00000 0.00000 0.00000 -1.91892 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-6.698978D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4251 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5996 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1818 -DE/DX = 0.0 ! ! R4 R(1,8) 2.337 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1789 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4113 -DE/DX = 0.0 ! ! R7 R(2,5) 2.5825 -DE/DX = 0.0 ! ! R8 R(2,6) 2.1783 -DE/DX = 0.0 ! ! A1 A(4,1,5) 86.8845 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.1801 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.3896 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.4289 -DE/DX = 0.0 ! ! A5 A(5,1,8) 111.0148 -DE/DX = 0.0 ! ! A6 A(7,1,8) 123.7757 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.8043 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.2081 -DE/DX = 0.0 ! ! A9 A(3,2,6) 123.0725 -DE/DX = 0.0 ! ! A10 A(4,2,5) 87.5617 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.048 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.4439 -DE/DX = 0.0 ! ! A13 A(1,4,2) 96.9224 -DE/DX = 0.0 ! ! A14 A(1,5,2) 88.6255 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 0.6008 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) -108.8972 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 111.8802 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) -0.5571 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) 108.6932 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) -111.2199 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -111.223 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) -0.6045 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) 110.2882 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 110.7836 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 0.5599 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -109.9463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.816675 0.005737 -0.012557 2 13 0 -1.803327 0.007759 0.007344 3 17 0 -2.858636 0.051042 -1.898441 4 17 0 -0.001759 1.610200 -0.019832 5 35 0 -0.006631 -1.847168 -0.009784 6 17 0 -2.822295 0.062316 1.931897 7 17 0 2.806428 0.052885 1.931223 8 35 0 2.956131 0.057229 -2.052336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620057 0.000000 3 Cl 5.041542 2.178891 0.000000 4 Cl 2.425089 2.411266 3.757911 0.000000 5 Br 2.599560 2.582473 3.912053 3.457387 0.000000 6 Cl 5.030322 2.178343 3.830527 3.763059 3.917170 7 Cl 2.181768 4.995317 6.838076 3.757361 3.910372 8 Br 2.337031 5.186248 5.816807 3.910487 4.071450 6 7 8 6 Cl 0.000000 7 Cl 5.628731 0.000000 8 Br 7.018856 3.986373 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 1.402509 0.539940 -0.191901 2 13 0 -2.131871 -0.241091 -0.246378 3 17 0 -2.740248 -2.333076 -0.214123 4 17 0 -0.330046 0.061549 -1.819922 5 35 0 -0.421242 0.219532 1.632649 6 17 0 -3.547975 1.406363 -0.406761 7 17 0 1.940795 2.650546 -0.317213 8 35 0 2.964064 -1.197718 -0.130250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200509 0.2451204 0.2148528 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.89858 -0.85006 -0.84507 -0.83887 -0.83752 Alpha occ. eigenvalues -- -0.79859 -0.51680 -0.49581 -0.45113 -0.43701 Alpha occ. eigenvalues -- -0.43093 -0.41490 -0.40816 -0.39369 -0.39259 Alpha occ. eigenvalues -- -0.37313 -0.36623 -0.36210 -0.35819 -0.35611 Alpha occ. eigenvalues -- -0.35344 -0.35038 -0.33622 -0.33394 Alpha virt. eigenvalues -- -0.12307 -0.10636 -0.07051 -0.02016 -0.01053 Alpha virt. eigenvalues -- -0.00628 0.01198 0.02439 0.14423 0.14603 Alpha virt. eigenvalues -- 0.16004 0.16913 0.18856 0.19995 0.45187 Alpha virt. eigenvalues -- 0.46610 0.49829 0.51866 0.53704 0.55726 Alpha virt. eigenvalues -- 0.64895 0.65991 0.68172 0.69685 0.70227 Alpha virt. eigenvalues -- 0.70677 0.72457 0.73436 0.74582 0.76374 Alpha virt. eigenvalues -- 0.77180 0.80966 3.52746 6.19011 6.78100 Alpha virt. eigenvalues -- 7.61128 8.41205 8.61707 18.68548 19.12842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.308171 -0.073010 -0.002930 0.113515 0.144132 -0.002892 2 Al -0.073010 1.263119 0.312145 0.122791 0.154107 0.312523 3 Cl -0.002930 0.312145 7.043774 -0.012938 -0.016027 -0.011956 4 Cl 0.113515 0.122791 -0.012938 7.213086 -0.047401 -0.012802 5 Br 0.144132 0.154107 -0.016027 -0.047401 7.064683 -0.015869 6 Cl -0.002892 0.312523 -0.011956 -0.012802 -0.015869 7.041639 7 Cl 0.310921 -0.002861 0.000000 -0.012888 -0.015990 0.000003 8 Br 0.347859 -0.003511 0.000008 -0.014894 -0.018239 0.000000 7 8 1 Al 0.310921 0.347859 2 Al -0.002861 -0.003511 3 Cl 0.000000 0.000008 4 Cl -0.012888 -0.014894 5 Br -0.015990 -0.018239 6 Cl 0.000003 0.000000 7 Cl 7.046608 -0.013880 8 Br -0.013880 6.939090 Mulliken charges: 1 1 Al 0.854235 2 Al 0.914699 3 Cl -0.312075 4 Cl -0.348469 5 Br -0.249396 6 Cl -0.310647 7 Cl -0.311913 8 Br -0.236434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.854235 2 Al 0.914699 3 Cl -0.312075 4 Cl -0.348469 5 Br -0.249396 6 Cl -0.310647 7 Cl -0.311913 8 Br -0.236434 Electronic spatial extent (au): = 1704.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5547 Y= -0.3564 Z= 0.5142 Tot= 0.8361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3812 YY= -117.9513 ZZ= -104.2102 XY= -0.9950 XZ= -0.5789 YZ= 0.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8670 YY= -5.4370 ZZ= 8.3040 XY= -0.9950 XZ= -0.5789 YZ= 0.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 98.9119 YYY= -38.3870 ZZZ= 47.1503 XYY= 33.8226 XXY= -16.0710 XXZ= 20.7315 XZZ= 25.7493 YZZ= -10.1615 YYZ= 19.3065 XYZ= 0.1004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3366.8765 YYYY= -1433.1771 ZZZZ= -677.1563 XXXY= -96.3458 XXXZ= -47.2140 YYYX= -177.3205 YYYZ= 18.3428 ZZZX= -31.1083 ZZZY= 15.3159 XXYY= -846.9109 XXZZ= -619.5814 YYZZ= -340.8492 XXYZ= 11.8829 YYXZ= -11.4713 ZZXY= -30.5944 N-N= 1.388095125924D+02 E-N=-4.563791853838D+02 KE= 3.285090981938D+01 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|CKL211|03 -Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Al2Cl4Br2 Isomer 5 optimisation||0,1|Al,1.8166750555,0. 0057370953,-0.0125565692|Al,-1.8033270451,0.0077591272,0.0073436699|Cl ,-2.8586363696,0.0510418024,-1.898441045|Cl,-0.001759304,1.6102004249, -0.0198322297|Br,-0.0066312986,-1.8471683313,-0.0097842126|Cl,-2.82229 47655,0.0623163878,1.9318968686|Cl,2.8064279044,0.0528847172,1.9312228 904|Br,2.956131313,0.0572287764,-2.0523359123||Version=EM64W-G09RevD.0 1|State=1-A|HF=-90.4677144|RMSD=1.891e-010|RMSF=9.014e-007|Dipole=0.18 46769,-0.1906714,-0.1942669|Quadrupole=-2.550642,6.2210106,-3.6703686, 0.2215227,-1.0608738,-0.191971|PG=C01 [X(Al2Br2Cl4)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 9 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 14:37:56 2014.