Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4056. 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\Isomer4_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 4 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. Br 2.47079 0. 1.95162 Cl 2.3842 0. -1.82913 Cl -2.3842 0. 1.82913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5432 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 2.39 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 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(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0898 estimate D2E/DX2 ! ! A3 A(4,1,7) 114.0898 estimate D2E/DX2 ! ! A4 A(5,1,6) 114.0898 estimate D2E/DX2 ! ! A5 A(5,1,7) 114.0898 estimate D2E/DX2 ! ! A6 A(6,1,7) 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(3,2,8) 109.4872 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.0 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0898 estimate D2E/DX2 ! ! A12 A(5,2,8) 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(6,1,4,2) -116.5583 estimate D2E/DX2 ! ! D3 D(7,1,4,2) 116.5583 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,5,2) 116.5583 estimate D2E/DX2 ! ! D6 D(7,1,5,2) -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(8,2,4,1) 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(8,2,5,1) -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 35 0 2.470787 0.000000 1.951619 7 17 0 2.384201 0.000000 -1.829132 8 17 0 -2.384201 0.000000 1.829132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 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 Br 2.390000 4.061589 6.153453 3.332312 3.332312 7 Cl 2.240000 3.927350 4.768403 3.197005 3.197005 8 Cl 3.927350 2.240000 3.658265 3.197005 3.197005 6 7 8 6 Br 0.000000 7 Cl 3.781742 0.000000 8 Cl 4.856533 6.010039 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 3.174136 1.110988 -0.176036 4 17 0 0.320932 0.112599 -1.216845 5 35 0 0.350434 0.138792 0.965181 6 35 0 -2.623494 -0.948583 -0.072927 7 17 0 -1.351542 2.612332 -0.132870 8 17 0 2.022908 -2.360942 -0.118794 --------------------------------------------------------------------- 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 171.1019747839 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 -0.036855 -0.055429 0.159014 0.480593 2 Al -1.466776 3.185422 0.422217 0.030106 0.249388 -0.048604 3 Cl -0.036855 0.422217 7.004015 -0.046819 -0.056946 -0.000042 4 Cl -0.055429 0.030106 -0.046819 7.861787 -0.807152 -0.051933 5 Br 0.159014 0.249388 -0.056946 -0.807152 7.239618 -0.061842 6 Br 0.480593 -0.048604 -0.000042 -0.051933 -0.061842 6.909801 7 Cl 0.420900 -0.036366 0.000123 -0.046094 -0.055198 -0.023070 8 Cl -0.029700 0.410614 -0.019091 -0.046286 -0.054990 0.000160 7 8 1 Al 0.420900 -0.029700 2 Al -0.036366 0.410614 3 Cl 0.000123 -0.019091 4 Cl -0.046094 -0.046286 5 Br -0.055198 -0.054990 6 Br -0.023070 0.000160 7 Cl 7.001215 -0.000018 8 Cl -0.000018 7.005246 Mulliken charges: 1 1 Al 0.195164 2 Al 0.253999 3 Cl -0.266601 4 Cl 0.161820 5 Br 0.388106 6 Br -0.205062 7 Cl -0.261492 8 Cl -0.265934 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 -0.266601 4 Cl 0.161820 5 Br 0.388106 6 Br -0.205062 7 Cl -0.261492 8 Cl -0.265934 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= 1.711019747839D+02 E-N=-5.165439542231D+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 0.000143658 3 17 0.003593594 0.002141076 0.008365573 4 17 -0.001821520 1.253798728 -0.001298546 5 35 -0.001594484 -1.646958327 -0.001264416 6 35 0.000662886 0.002000968 -0.003300641 7 17 -0.003968789 0.002155426 0.007906057 8 17 0.004095326 0.002138974 -0.008750090 ------------------------------------------------------------------- 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 4.51645 -0.00231 0.00000 -0.00077 -0.00077 4.51568 R4 4.23299 -0.00875 0.00000 -0.00274 -0.00274 4.23025 R5 4.23299 -0.00891 0.00000 -0.00279 -0.00279 4.23020 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 -0.00951 0.00000 -0.00298 -0.00298 4.23001 A1 1.57080 0.08228 0.00000 0.02468 0.02466 1.59546 A2 1.99124 -0.02004 0.00000 -0.00592 -0.00595 1.98529 A3 1.99124 -0.02217 0.00000 -0.00658 -0.00660 1.98464 A4 1.99124 -0.01356 0.00000 -0.00389 -0.00389 1.98736 A5 1.99124 -0.01562 0.00000 -0.00453 -0.00453 1.98672 A6 1.91091 -0.00173 0.00000 -0.00091 -0.00096 1.90995 A7 1.99124 -0.02166 0.00000 -0.00637 -0.00640 1.98485 A8 1.99124 -0.01516 0.00000 -0.00433 -0.00433 1.98691 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 -0.02133 0.00000 -0.00628 -0.00630 1.98494 A12 1.99124 -0.01483 0.00000 -0.00424 -0.00424 1.98700 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 -0.02092 0.00000 -0.00649 -0.00646 -2.04078 D3 2.03433 0.01929 0.00000 0.00598 0.00594 2.04027 D4 0.00000 -0.00058 0.00000 -0.00018 -0.00018 -0.00018 D5 2.03433 0.01512 0.00000 0.00467 0.00467 2.03899 D6 -2.03433 -0.01344 0.00000 -0.00414 -0.00413 -2.03846 D7 -2.03433 -0.02055 0.00000 -0.00635 -0.00631 -2.04064 D8 0.00000 -0.00058 0.00000 -0.00018 -0.00018 -0.00018 D9 2.03433 0.01983 0.00000 0.00611 0.00607 2.04040 D10 2.03433 0.01474 0.00000 0.00452 0.00451 2.03884 D11 0.00000 0.00058 0.00000 0.00018 0.00018 0.00018 D12 -2.03433 -0.01402 0.00000 -0.00429 -0.00428 -2.03861 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 -2.421012 0.020296 -1.827840 4 17 0 0.000016 1.120701 0.000265 5 35 0 -0.000433 -1.193953 -0.000471 6 35 0 2.508812 0.019694 1.950769 7 17 0 2.421046 0.019419 -1.827167 8 17 0 -2.421662 0.019142 1.826821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.257045 0.000000 3 Cl 3.992657 2.238523 0.000000 4 Cl 1.592386 1.592253 3.227109 0.000000 5 Br 1.641055 1.640876 3.266938 2.314654 0.000000 6 Br 2.389593 4.127678 6.211364 3.363144 3.402438 7 Cl 2.238550 3.992277 4.842058 3.227029 3.266902 8 Cl 3.992456 2.238423 3.654661 3.227114 3.266947 6 7 8 6 Br 0.000000 7 Cl 3.778956 0.000000 8 Cl 4.932032 6.066585 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 3.195502 1.141251 -0.220300 4 17 0 0.318496 0.110385 -1.256829 5 35 0 0.357559 0.147785 1.057194 6 35 0 -2.642509 -0.975696 -0.089090 7 17 0 -1.421372 2.599694 -0.165997 8 17 0 2.095805 -2.343230 -0.145426 --------------------------------------------------------------------- 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 167.6653946274 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\Isomer4_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 -0.000131351 3 17 0.004574225 0.001236565 0.008098383 4 17 -0.001379431 1.005368709 -0.000965971 5 35 -0.001597252 -1.179624345 -0.001626780 6 35 -0.000547888 0.001230803 -0.003507516 7 17 -0.004877703 0.001239214 0.007562754 8 17 0.004996444 0.001223883 -0.008379545 ------------------------------------------------------------------- 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 4.51568 -0.00317 -0.00154 0.00000 -0.00154 4.51414 R4 4.23025 -0.00898 -0.00548 0.00000 -0.00548 4.22477 R5 4.23020 -0.00924 -0.00558 0.00000 -0.00558 4.22462 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 4.23001 -0.00971 -0.00596 0.00000 -0.00596 4.22405 A1 1.59546 0.05099 0.04932 0.00000 0.04900 1.64446 A2 1.98529 -0.01233 -0.01190 0.00000 -0.01202 1.97327 A3 1.98464 -0.01435 -0.01320 0.00000 -0.01326 1.97138 A4 1.98736 -0.00819 -0.00777 0.00000 -0.00774 1.97961 A5 1.98672 -0.01024 -0.00905 0.00000 -0.00899 1.97773 A6 1.90995 -0.00079 -0.00193 0.00000 -0.00224 1.90771 A7 1.98485 -0.01383 -0.01279 0.00000 -0.01287 1.97197 A8 1.98691 -0.00973 -0.00867 0.00000 -0.00862 1.97829 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 1.98494 -0.01352 -0.01261 0.00000 -0.01270 1.97224 A12 1.98700 -0.00943 -0.00848 0.00000 -0.00841 1.97859 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 -2.04078 -0.01297 -0.01291 0.00000 -0.01266 -2.05345 D3 2.04027 0.01124 0.01188 0.00000 0.01162 2.05189 D4 -0.00018 -0.00054 -0.00036 0.00000 -0.00036 -0.00054 D5 2.03899 0.00948 0.00933 0.00000 0.00927 2.04826 D6 -2.03846 -0.00774 -0.00826 0.00000 -0.00816 -2.04662 D7 -2.04064 -0.01247 -0.01262 0.00000 -0.01237 -2.05300 D8 -0.00018 -0.00056 -0.00037 0.00000 -0.00039 -0.00058 D9 2.04040 0.01177 0.01215 0.00000 0.01188 2.05227 D10 2.03884 0.00898 0.00902 0.00000 0.00892 2.04776 D11 0.00018 0.00054 0.00036 0.00000 0.00036 0.00054 D12 -2.03861 -0.00833 -0.00856 0.00000 -0.00848 -2.04709 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 -2.487967 0.057420 -1.824962 4 17 0 0.000019 1.186889 0.000749 5 35 0 -0.001342 -1.399566 -0.001563 6 35 0 2.578176 0.055831 1.948864 7 17 0 2.487988 0.054955 -1.823016 8 17 0 -2.489760 0.054233 1.822073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.393971 0.000000 3 Cl 4.112795 2.235570 0.000000 4 Cl 1.689310 1.688909 3.286182 0.000000 5 Br 1.838184 1.837643 3.410409 2.586456 0.000000 6 Br 2.388780 4.249490 6.317243 3.423644 3.546303 7 Cl 2.235649 4.111618 4.975955 3.285937 3.410291 8 Cl 4.112170 2.235270 3.647037 3.286204 3.410485 6 7 8 6 Br 0.000000 7 Cl 3.772958 0.000000 8 Cl 5.069523 6.169656 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 3.236334 1.186853 -0.307781 4 17 0 0.313024 0.101302 -1.344521 5 35 0 0.373253 0.168561 1.240359 6 35 0 -2.680067 -1.019356 -0.116974 7 17 0 -1.541261 2.575770 -0.232756 8 17 0 2.220753 -2.314050 -0.193096 --------------------------------------------------------------------- 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 161.5352250600 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\Isomer4_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 -0.000457330 3 17 0.006071487 -0.000153350 0.007114890 4 17 -0.000912741 0.648226264 -0.000618728 5 35 -0.001481589 -0.584517707 -0.001605398 6 35 -0.002581337 0.000022009 -0.003420664 7 17 -0.006191169 -0.000153660 0.006427879 8 17 0.006321185 -0.000162830 -0.007205536 ------------------------------------------------------------------- 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 4.51414 -0.00428 -0.00259 0.00000 -0.00259 4.51155 R4 4.22477 -0.00882 -0.00922 0.00000 -0.00922 4.21554 R5 4.22462 -0.00932 -0.00939 0.00000 -0.00939 4.21522 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 4.22405 -0.00953 -0.01003 0.00000 -0.01003 4.21402 A1 1.64446 0.00454 0.08247 0.00000 0.08108 1.72554 A2 1.97327 -0.00085 -0.02023 0.00000 -0.02046 1.95281 A3 1.97138 -0.00264 -0.02232 0.00000 -0.02239 1.94899 A4 1.97961 -0.00036 -0.01303 0.00000 -0.01286 1.96675 A5 1.97773 -0.00224 -0.01513 0.00000 -0.01485 1.96288 A6 1.90771 0.00157 -0.00378 0.00000 -0.00472 1.90299 A7 1.97197 -0.00217 -0.02167 0.00000 -0.02180 1.95017 A8 1.97829 -0.00175 -0.01451 0.00000 -0.01429 1.96400 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 1.97224 -0.00188 -0.02137 0.00000 -0.02152 1.95073 A12 1.97859 -0.00147 -0.01416 0.00000 -0.01391 1.96468 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 -2.05345 -0.00119 -0.02131 0.00000 -0.02052 -2.07397 D3 2.05189 -0.00049 0.01956 0.00000 0.01871 2.07060 D4 -0.00054 -0.00047 -0.00060 0.00000 -0.00062 -0.00116 D5 2.04826 0.00083 0.01560 0.00000 0.01537 2.06363 D6 -2.04662 0.00082 -0.01373 0.00000 -0.01337 -2.05999 D7 -2.05300 -0.00061 -0.02082 0.00000 -0.02000 -2.07300 D8 -0.00058 -0.00050 -0.00066 0.00000 -0.00072 -0.00130 D9 2.05227 0.00003 0.01999 0.00000 0.01913 2.07141 D10 2.04776 0.00027 0.01502 0.00000 0.01470 2.06246 D11 0.00054 0.00047 0.00060 0.00000 0.00062 0.00116 D12 -2.04709 0.00026 -0.01427 0.00000 -0.01397 -2.06106 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 -2.583866 0.111046 -1.819307 4 17 0 -0.000040 1.317523 0.001451 5 35 0 -0.002978 -1.744951 -0.003766 6 35 0 2.678098 0.108315 1.945024 7 17 0 2.583660 0.106335 -1.815393 8 17 0 -2.587212 0.105140 1.813662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.591083 0.000000 3 Cl 4.286793 2.230600 0.000000 4 Cl 1.849426 1.848568 3.383328 0.000000 5 Br 2.172531 2.171367 3.660861 3.062481 0.000000 6 Br 2.387410 4.426578 6.469812 3.523079 3.797440 7 Cl 2.230768 4.284192 5.167530 3.382810 3.660594 8 Cl 4.285381 2.229963 3.632975 3.383407 3.661167 6 7 8 6 Br 0.000000 7 Cl 3.761603 0.000000 8 Cl 5.266949 6.317274 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 3.298001 1.229095 -0.459286 4 17 0 0.300746 0.065646 -1.512736 5 35 0 0.404180 0.221865 1.544008 6 35 0 -2.740389 -1.072689 -0.146070 7 17 0 -1.700457 2.536137 -0.357200 8 17 0 2.385041 -2.281021 -0.249284 --------------------------------------------------------------------- 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 152.9632238673 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\Isomer4_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 -0.000609454 3 17 0.007890021 -0.001657331 0.005222086 4 17 -0.000699470 0.315161743 -0.000473425 5 35 -0.001117487 -0.144594375 -0.000925971 6 35 -0.005349234 -0.001403051 -0.002871728 7 17 -0.007760049 -0.001619365 0.004407335 8 17 0.007933885 -0.001635915 -0.005114397 ------------------------------------------------------------------- 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)= 0.04364513 RMS(Int)= 0.00562690 Iteration 4 RMS(Cart)= 0.00112552 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 4.51155 -0.00550 -0.00259 0.00000 -0.00259 4.50896 R4 4.21554 -0.00815 -0.00924 0.00000 -0.00924 4.20631 R5 4.21522 -0.00889 -0.00940 0.00000 -0.00940 4.20582 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 4.21402 -0.00883 -0.01004 0.00000 -0.01004 4.20398 A1 1.72554 -0.02925 0.08117 0.00000 0.07949 1.80503 A2 1.95281 0.00773 -0.02049 0.00000 -0.02076 1.93205 A3 1.94899 0.00625 -0.02242 0.00000 -0.02250 1.92649 A4 1.96675 0.00410 -0.01288 0.00000 -0.01272 1.95403 A5 1.96288 0.00276 -0.01487 0.00000 -0.01455 1.94833 A6 1.90299 0.00618 -0.00472 0.00000 -0.00585 1.89714 A7 1.95017 0.00660 -0.02182 0.00000 -0.02199 1.92818 A8 1.96400 0.00310 -0.01431 0.00000 -0.01407 1.94993 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 1.95073 0.00685 -0.02154 0.00000 -0.02171 1.92901 A12 1.96468 0.00338 -0.01392 0.00000 -0.01366 1.95102 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 -2.07397 0.00852 -0.02055 0.00000 -0.01962 -2.09359 D3 2.07060 -0.00971 0.01873 0.00000 0.01772 2.08833 D4 -0.00116 -0.00037 -0.00062 0.00000 -0.00066 -0.00181 D5 2.06363 -0.00612 0.01539 0.00000 0.01514 2.07877 D6 -2.05999 0.00745 -0.01339 0.00000 -0.01300 -2.07299 D7 -2.07300 0.00891 -0.02002 0.00000 -0.01905 -2.09205 D8 -0.00130 -0.00038 -0.00072 0.00000 -0.00078 -0.00208 D9 2.07141 -0.00927 0.01915 0.00000 0.01816 2.08956 D10 2.06246 -0.00664 0.01471 0.00000 0.01438 2.07683 D11 0.00116 0.00037 0.00062 0.00000 0.00066 0.00181 D12 -2.06106 0.00700 -0.01399 0.00000 -0.01367 -2.07473 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 -2.662156 0.156191 -1.812704 4 17 0 -0.000157 1.468483 0.002038 5 35 0 -0.004719 -2.090077 -0.006301 6 35 0 2.760398 0.152836 1.940376 7 17 0 2.661474 0.149677 -1.807041 8 17 0 -2.666665 0.148267 1.804714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.751027 0.000000 3 Cl 4.429174 2.225623 0.000000 4 Cl 2.007415 2.006094 3.478740 0.000000 5 Br 2.509112 2.507316 3.920558 3.558573 0.000000 6 Br 2.386040 4.572338 6.594673 3.620600 4.057843 7 Cl 2.225881 4.425076 5.323637 3.477974 3.920172 8 Cl 4.426894 2.224650 3.617429 3.478919 3.921213 6 7 8 6 Br 0.000000 7 Cl 3.748724 0.000000 8 Cl 5.428760 6.436913 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 3.348981 1.223213 -0.647134 4 17 0 0.282297 -0.036406 -1.700911 5 35 0 0.442160 0.346695 1.833367 6 35 0 -2.795681 -1.114233 -0.128307 7 17 0 -1.822916 2.481446 -0.549913 8 17 0 2.507565 -2.270294 -0.230945 --------------------------------------------------------------------- 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\Isomer4_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 -0.000585533 3 17 0.009183243 -0.002670268 0.003550987 4 17 -0.000730808 0.147819566 -0.000468151 5 35 -0.000850278 0.000491038 -0.000362882 6 35 -0.007481901 -0.002460165 -0.002316969 7 17 -0.008929332 -0.002573846 0.002734148 8 17 0.009116968 -0.002633446 -0.003335134 ------------------------------------------------------------------- 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)= 0.05442193 Iteration 3 RMS(Cart)= 0.04102152 RMS(Int)= 0.00606375 Iteration 4 RMS(Cart)= 0.00376421 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 4.50896 -0.00638 -0.00259 0.00000 -0.00259 4.50637 R4 4.20631 -0.00755 -0.00924 0.00000 -0.00924 4.19706 R5 4.20582 -0.00837 -0.00941 0.00000 -0.00941 4.19641 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 4.20398 -0.00816 -0.01005 0.00000 -0.01005 4.19393 A1 1.80503 -0.03618 0.07956 0.00000 0.07817 1.88320 A2 1.93205 0.00986 -0.02078 0.00000 -0.02110 1.91095 A3 1.92649 0.00856 -0.02252 0.00000 -0.02265 1.90383 A4 1.95403 0.00338 -0.01273 0.00000 -0.01268 1.94136 A5 1.94833 0.00258 -0.01456 0.00000 -0.01433 1.93400 A6 1.89714 0.01043 -0.00585 0.00000 -0.00691 1.89022 A7 1.92818 0.00885 -0.02201 0.00000 -0.02223 1.90596 A8 1.94993 0.00274 -0.01408 0.00000 -0.01393 1.93600 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 1.92901 0.00903 -0.02173 0.00000 -0.02195 1.90706 A12 1.95102 0.00300 -0.01367 0.00000 -0.01353 1.93749 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 -2.09359 0.01223 -0.01963 0.00000 -0.01881 -2.11239 D3 2.08833 -0.01288 0.01774 0.00000 0.01682 2.10514 D4 -0.00181 -0.00026 -0.00066 0.00000 -0.00071 -0.00252 D5 2.07877 -0.00840 0.01515 0.00000 0.01497 2.09374 D6 -2.07299 0.00943 -0.01301 0.00000 -0.01273 -2.08572 D7 -2.09205 0.01234 -0.01906 0.00000 -0.01818 -2.11022 D8 -0.00208 -0.00029 -0.00078 0.00000 -0.00083 -0.00292 D9 2.08956 -0.01258 0.01817 0.00000 0.01728 2.10685 D10 2.07683 -0.00881 0.01439 0.00000 0.01414 2.09098 D11 0.00181 0.00027 0.00066 0.00000 0.00071 0.00252 D12 -2.07473 0.00906 -0.01368 0.00000 -0.01344 -2.08817 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 -2.724700 0.195125 -1.805228 4 17 0 -0.000319 1.635898 0.002521 5 35 0 -0.006554 -2.435493 -0.009067 6 35 0 2.826960 0.191535 1.934935 7 17 0 2.723334 0.187158 -1.798028 8 17 0 -2.730063 0.185721 1.795240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.876612 0.000000 3 Cl 4.541974 2.220643 0.000000 4 Cl 2.164168 2.162383 3.572959 0.000000 5 Br 2.846992 2.844559 4.187441 4.071412 0.000000 6 Br 2.384668 4.688767 6.694009 3.716707 4.325415 7 Cl 2.220990 4.536334 5.448045 3.571990 4.187000 8 Cl 4.538752 2.219333 3.600484 3.573284 4.188530 6 7 8 6 Br 0.000000 7 Cl 3.734403 0.000000 8 Cl 5.558782 6.530782 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 3.386942 0.948741 -1.097107 4 17 0 0.254084 -0.617381 -1.803149 5 35 0 0.490551 0.997858 1.926661 6 35 0 -2.845069 -1.133125 0.182594 7 17 0 -1.918692 2.171051 -1.290502 8 17 0 2.596744 -2.256474 0.340137 --------------------------------------------------------------------- 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\Isomer4_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 -0.000530319 3 17 0.009915259 -0.003465127 0.001981643 4 17 -0.000782421 0.056398851 -0.000444777 5 35 -0.000629295 0.041794702 -0.000043698 6 35 -0.008924373 -0.003291812 -0.001669666 7 17 -0.009608202 -0.003307267 0.001221895 8 17 0.009780372 -0.003416813 -0.001677094 ------------------------------------------------------------------- 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 4.50637 -0.00679 0.00001 -0.05746 -0.05745 4.44891 R4 4.19706 -0.00681 0.00002 -0.03393 -0.03391 4.16316 R5 4.19641 -0.00762 0.00002 -0.03797 -0.03795 4.15846 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 4.19393 -0.00730 0.00002 -0.03637 -0.03635 4.15758 A1 1.88320 -0.03476 -0.00018 -0.12714 -0.12825 1.75495 A2 1.91095 0.01009 0.00005 0.03375 0.03098 1.94193 A3 1.90383 0.00894 0.00005 0.02876 0.02583 1.92966 A4 1.94136 0.00130 0.00003 -0.00307 -0.00402 1.93734 A5 1.93400 0.00093 0.00003 -0.00496 -0.00622 1.92777 A6 1.89022 0.01382 0.00002 0.07356 0.07182 1.96204 A7 1.90596 0.00923 0.00005 0.03071 0.02789 1.93385 A8 1.93600 0.00093 0.00003 -0.00414 -0.00524 1.93075 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 1.90706 0.00934 0.00005 0.03106 0.02821 1.93527 A12 1.93749 0.00114 0.00003 -0.00342 -0.00456 1.93293 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 -2.11239 0.01383 0.00004 0.06227 0.06334 -2.04905 D3 2.10514 -0.01406 -0.00004 -0.06347 -0.06425 2.04090 D4 -0.00252 -0.00017 0.00000 -0.00082 -0.00072 -0.00324 D5 2.09374 -0.00912 -0.00003 -0.04210 -0.04066 2.05308 D6 -2.08572 0.00986 0.00003 0.04556 0.04407 -2.04165 D7 -2.11022 0.01374 0.00004 0.06203 0.06294 -2.04729 D8 -0.00292 -0.00021 0.00000 -0.00104 -0.00098 -0.00389 D9 2.10685 -0.01392 -0.00004 -0.06337 -0.06427 2.04258 D10 2.09098 -0.00937 -0.00003 -0.04349 -0.04206 2.04892 D11 0.00252 0.00018 0.00000 0.00082 0.00072 0.00324 D12 -2.08817 0.00955 0.00003 0.04467 0.04322 -2.04495 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 -2.775017 0.177750 -1.834437 4 17 0 0.000136 1.552806 0.001931 5 35 0 -0.004778 -2.329170 -0.007156 6 35 0 2.873041 0.172664 1.959712 7 17 0 2.775356 0.172450 -1.827382 8 17 0 -2.782402 0.170816 1.824567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.127006 0.000000 3 Cl 4.715532 2.200561 0.000000 4 Cl 2.175648 2.173634 3.600624 0.000000 5 Br 2.841215 2.838216 4.159065 3.881989 0.000000 6 Br 2.354264 4.852700 6.804127 3.740492 4.290640 7 Cl 2.203047 4.708685 5.550379 3.599113 4.159384 8 Cl 4.712328 2.200097 3.659017 3.602001 4.161770 6 7 8 6 Br 0.000000 7 Cl 3.788354 0.000000 8 Cl 5.657058 6.650218 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 3.445496 1.210146 -0.830102 4 17 0 0.279457 -0.203005 -1.801541 5 35 0 0.469339 0.556626 2.000661 6 35 0 -2.878000 -1.177054 -0.048550 7 17 0 -1.970747 2.422716 -0.803650 8 17 0 2.668550 -2.288823 -0.093908 --------------------------------------------------------------------- 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 139.6551994559 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\Isomer4_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 0.006320012 -0.001853150 0.000541752 4 17 -0.000852206 0.050050457 -0.000347267 5 35 -0.000698693 0.039187039 0.000031758 6 35 -0.004773811 -0.001710813 0.001072199 7 17 -0.006351043 -0.001797285 0.000069781 8 17 0.006323435 -0.001834216 -0.000345045 ------------------------------------------------------------------- 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 4.44891 -0.00186 -0.11491 0.08424 -0.03067 4.41824 R4 4.16316 -0.00366 -0.06782 0.01265 -0.05517 4.10799 R5 4.15846 -0.00404 -0.07590 0.01498 -0.06092 4.09753 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 4.15758 -0.00390 -0.07270 0.01402 -0.05868 4.09890 A1 1.75495 -0.02318 -0.25650 -0.00950 -0.27150 1.48346 A2 1.94193 0.00491 0.06196 -0.00996 0.03329 1.97522 A3 1.92966 0.00393 0.05166 -0.01315 0.01866 1.94832 A4 1.93734 0.00080 -0.00804 0.00355 -0.01082 1.92652 A5 1.92777 0.00032 -0.01245 0.00088 -0.02033 1.90744 A6 1.96204 0.00989 0.14363 0.02412 0.15640 2.11844 A7 1.93385 0.00427 0.05579 -0.01059 0.02669 1.96054 A8 1.93075 0.00052 -0.01049 0.00409 -0.01361 1.91715 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 1.93527 0.00426 0.05642 -0.01236 0.02483 1.96010 A12 1.93293 0.00057 -0.00911 0.00244 -0.01463 1.91831 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 -2.04905 0.00960 0.12668 0.00480 0.13332 -1.91573 D3 2.04090 -0.00988 -0.12849 -0.00944 -0.13731 1.90358 D4 -0.00324 -0.00009 -0.00143 0.00027 -0.00048 -0.00372 D5 2.05308 -0.00647 -0.08132 -0.01475 -0.08663 1.96646 D6 -2.04165 0.00717 0.08814 0.01976 0.09737 -1.94427 D7 -2.04729 0.00943 0.12587 0.00472 0.13147 -1.91582 D8 -0.00389 -0.00010 -0.00195 0.00034 -0.00108 -0.00497 D9 2.04258 -0.00964 -0.12854 -0.00671 -0.13547 1.90711 D10 2.04892 -0.00662 -0.08412 -0.01545 -0.09018 1.95874 D11 0.00324 0.00009 0.00143 -0.00027 0.00048 0.00372 D12 -2.04495 0.00687 0.08644 0.01765 0.09406 -1.95089 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 -2.854660 0.150886 -1.898296 4 17 0 -0.000690 1.335662 -0.001292 5 35 0 -0.003513 -2.073446 -0.006687 6 35 0 2.961897 0.144640 2.037391 7 17 0 2.843566 0.148429 -1.895899 8 17 0 -2.861348 0.147441 1.883564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.599033 0.000000 3 Cl 5.031290 2.168321 0.000000 4 Cl 2.199567 2.196838 3.625943 0.000000 5 Br 2.803529 2.798758 4.081038 3.409113 0.000000 6 Br 2.338032 5.181210 7.022963 3.788362 4.229872 7 Cl 2.173854 5.012911 5.698227 3.617851 4.075747 8 Cl 5.024612 2.169044 3.781867 3.626006 4.083211 6 7 8 6 Br 0.000000 7 Cl 3.935071 0.000000 8 Cl 5.825278 6.843273 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 3.555921 1.359538 -0.599557 4 17 0 0.322892 0.036089 -1.570881 5 35 0 0.445751 0.309291 1.825045 6 35 0 -2.963562 -1.214640 -0.161419 7 17 0 -2.007511 2.587538 -0.499349 8 17 0 2.754275 -2.322279 -0.276898 --------------------------------------------------------------------- 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 139.3084590230 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\Isomer4_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 -0.000537971 0.000502771 -0.002459432 4 17 -0.000615700 0.049856931 0.000098940 5 35 -0.000656386 0.020350964 0.000214601 6 35 -0.000896147 0.000367774 0.000142080 7 17 0.000195578 0.000460799 -0.002173353 8 17 -0.000388058 0.000478549 0.002406429 ------------------------------------------------------------------- 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 4.41824 -0.00031 -0.00206 -0.00791 -0.00997 4.40827 R4 4.10799 0.00201 -0.00370 0.00942 0.00572 4.11371 R5 4.09753 0.00243 -0.00408 0.01164 0.00755 4.10509 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 4.09890 0.00230 -0.00393 0.01100 0.00707 4.10597 A1 1.48346 0.00094 -0.01820 0.00558 -0.01293 1.47052 A2 1.97522 -0.00145 0.00223 -0.00879 -0.00746 1.96777 A3 1.94832 -0.00131 0.00125 -0.00841 -0.00812 1.94020 A4 1.92652 -0.00016 -0.00073 -0.00322 -0.00435 1.92217 A5 1.90744 0.00001 -0.00136 -0.00276 -0.00466 1.90278 A6 2.11844 0.00174 0.01049 0.01441 0.02444 2.14289 A7 1.96054 -0.00126 0.00179 -0.00766 -0.00674 1.95380 A8 1.91715 0.00009 -0.00091 -0.00194 -0.00329 1.91386 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 1.96010 -0.00147 0.00166 -0.00892 -0.00818 1.95192 A12 1.91831 -0.00020 -0.00098 -0.00330 -0.00478 1.91353 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 -1.91573 -0.00028 0.00894 0.00101 0.00987 -1.90586 D3 1.90358 0.00018 -0.00921 -0.00184 -0.01084 1.89274 D4 -0.00372 0.00006 -0.00003 0.00049 0.00049 -0.00323 D5 1.96646 -0.00116 -0.00581 -0.00706 -0.01235 1.95410 D6 -1.94427 0.00113 0.00653 0.00762 0.01358 -1.93070 D7 -1.91582 -0.00039 0.00881 0.00083 0.00954 -1.90628 D8 -0.00497 0.00015 -0.00007 0.00069 0.00064 -0.00433 D9 1.90711 0.00036 -0.00908 -0.00100 -0.00992 1.89719 D10 1.95874 -0.00095 -0.00605 -0.00667 -0.01222 1.94651 D11 0.00372 -0.00006 0.00003 -0.00049 -0.00049 0.00324 D12 -1.95089 0.00107 0.00631 0.00709 0.01285 -1.93803 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 -2.861500 0.152178 -1.913897 4 17 0 0.000270 1.337720 -0.000173 5 35 0 -0.002675 -2.078366 -0.005372 6 35 0 2.963735 0.145193 2.048005 7 17 0 2.850064 0.149533 -1.910040 8 17 0 -2.867039 0.148300 1.899130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.654612 0.000000 3 Cl 5.070898 2.172318 0.000000 4 Cl 2.223946 2.220951 3.641096 0.000000 5 Br 2.825191 2.819734 4.097643 3.416092 0.000000 6 Br 2.332755 5.211626 7.044862 3.794638 4.237943 7 Cl 2.176881 5.048815 5.711566 3.630524 4.090160 8 Cl 5.062094 2.172784 3.813033 3.639167 4.097530 6 7 8 6 Br 0.000000 7 Cl 3.959679 0.000000 8 Cl 5.832675 6.869865 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 3.567050 1.374252 -0.598964 4 17 0 0.322533 0.039522 -1.573226 5 35 0 0.444979 0.305570 1.830288 6 35 0 -2.967584 -1.221962 -0.165012 7 17 0 -2.009263 2.605638 -0.496899 8 17 0 2.756135 -2.338008 -0.281536 --------------------------------------------------------------------- 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\Isomer4_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 -0.000291593 0.000464583 -0.000992193 4 17 -0.000674054 0.043141180 0.000096563 5 35 -0.000709836 0.020987804 0.000184367 6 35 -0.000026536 0.000400912 0.000738726 7 17 0.000076292 0.000424467 -0.000984185 8 17 -0.000216194 0.000448260 0.001019232 ------------------------------------------------------------------- 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 4.40827 0.00064 -0.01994 0.01866 -0.00128 4.40699 R4 4.11371 0.00092 0.01144 -0.00007 0.01136 4.12507 R5 4.10509 0.00103 0.01510 -0.00129 0.01381 4.11890 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 4.10597 0.00101 0.01414 -0.00056 0.01358 4.11954 A1 1.47052 0.00223 -0.02587 0.01882 -0.00717 1.46335 A2 1.96777 -0.00125 -0.01491 -0.00879 -0.02393 1.94384 A3 1.94020 -0.00114 -0.01624 -0.00817 -0.02463 1.91557 A4 1.92217 -0.00012 -0.00871 0.00016 -0.00893 1.91324 A5 1.90278 0.00002 -0.00932 0.00072 -0.00902 1.89377 A6 2.14289 0.00079 0.04889 0.00307 0.05189 2.19478 A7 1.95380 -0.00109 -0.01348 -0.00715 -0.02077 1.93303 A8 1.91386 0.00011 -0.00658 0.00229 -0.00460 1.90926 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 1.95192 -0.00124 -0.01636 -0.00836 -0.02494 1.92698 A12 1.91353 -0.00012 -0.00956 0.00078 -0.00915 1.90437 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 -1.90586 -0.00085 0.01974 -0.00845 0.01098 -1.89488 D3 1.89274 0.00072 -0.02168 0.00670 -0.01464 1.87811 D4 -0.00323 0.00004 0.00098 0.00063 0.00160 -0.00163 D5 1.95410 -0.00051 -0.02471 -0.00206 -0.02660 1.92750 D6 -1.93070 0.00051 0.02715 0.00304 0.03002 -1.90067 D7 -1.90628 -0.00097 0.01908 -0.00887 0.00997 -1.89631 D8 -0.00433 0.00011 0.00127 0.00095 0.00218 -0.00215 D9 1.89719 0.00095 -0.01984 0.00905 -0.01050 1.88669 D10 1.94651 -0.00031 -0.02445 -0.00145 -0.02583 1.92068 D11 0.00324 -0.00004 -0.00098 -0.00063 -0.00160 0.00163 D12 -1.93803 0.00039 0.02570 0.00155 0.02710 -1.91093 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 -2.858875 0.151631 -1.944377 4 17 0 0.001964 1.369237 0.001447 5 35 0 -0.001337 -2.083507 -0.002983 6 35 0 2.953205 0.143293 2.076407 7 17 0 2.842518 0.148162 -1.941056 8 17 0 -2.859688 0.146541 1.928870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.733974 0.000000 3 Cl 5.119628 2.179628 0.000000 4 Cl 2.280884 2.277042 3.667860 0.000000 5 Br 2.848223 2.840456 4.114654 3.452749 0.000000 6 Br 2.332078 5.248077 7.067322 3.810278 4.244033 7 Cl 2.182895 5.087480 5.701394 3.651450 4.101705 8 Cl 5.105307 2.179968 3.873250 3.660464 4.107960 6 7 8 6 Br 0.000000 7 Cl 4.018991 0.000000 8 Cl 5.814765 6.891406 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 3.579202 1.390136 -0.592160 4 17 0 0.320420 0.045303 -1.604565 5 35 0 0.443423 0.296026 1.836871 6 35 0 -2.970802 -1.230148 -0.169539 7 17 0 -1.979862 2.651773 -0.487377 8 17 0 2.728679 -2.376255 -0.287242 --------------------------------------------------------------------- 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 137.7428256506 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\Isomer4_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 -0.000058131 0.000167189 0.001561221 4 17 -0.000700879 0.028919743 0.000091874 5 35 -0.000783208 0.022077568 0.000092529 6 35 0.000743078 0.000221507 0.000106348 7 17 0.000100842 0.000141704 0.001283323 8 17 -0.000119962 0.000165384 -0.001473227 ------------------------------------------------------------------- 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=-2.58600183D-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 4.40699 0.00045 -0.00133 -0.00893 -0.01027 4.39672 R4 4.12507 -0.00110 0.01184 -0.00539 0.00645 4.13152 R5 4.11890 -0.00135 0.01439 -0.00610 0.00830 4.12720 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 4.11954 -0.00125 0.01415 -0.00555 0.00859 4.12814 A1 1.46335 0.00308 -0.00747 0.00586 -0.00168 1.46167 A2 1.94384 -0.00027 -0.02493 -0.00524 -0.03044 1.91340 A3 1.91557 -0.00014 -0.02566 -0.00434 -0.03020 1.88537 A4 1.91324 0.00009 -0.00930 0.00003 -0.00969 1.90355 A5 1.89377 0.00017 -0.00940 0.00020 -0.00969 1.88407 A6 2.19478 -0.00129 0.05407 0.00424 0.05807 2.25285 A7 1.93303 -0.00021 -0.02164 -0.00362 -0.02538 1.90766 A8 1.90926 0.00016 -0.00479 0.00166 -0.00349 1.90578 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 1.92698 -0.00018 -0.02599 -0.00457 -0.03082 1.89617 A12 1.90437 0.00013 -0.00954 0.00029 -0.00963 1.89474 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 -1.89488 -0.00131 0.01144 -0.00330 0.00791 -1.88697 D3 1.87811 0.00118 -0.01525 0.00106 -0.01388 1.86423 D4 -0.00163 0.00002 0.00167 0.00085 0.00257 0.00094 D5 1.92750 0.00079 -0.02772 -0.00272 -0.03035 1.89715 D6 -1.90067 -0.00081 0.03128 0.00356 0.03481 -1.86586 D7 -1.89631 -0.00138 0.01039 -0.00290 0.00735 -1.88896 D8 -0.00215 0.00005 0.00228 0.00116 0.00334 0.00119 D9 1.88669 0.00142 -0.01094 0.00372 -0.00706 1.87963 D10 1.92068 0.00092 -0.02692 -0.00248 -0.02950 1.89118 D11 0.00163 -0.00002 -0.00167 -0.00085 -0.00257 -0.00094 D12 -1.91093 -0.00097 0.02824 0.00185 0.03004 -1.88089 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 -2.838696 0.143711 -1.973323 4 17 0 0.004186 1.418366 0.004374 5 35 0 0.000294 -2.059051 0.000652 6 35 0 2.923331 0.133962 2.102342 7 17 0 2.815953 0.138986 -1.971346 8 17 0 -2.834275 0.136955 1.956560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.790949 0.000000 3 Cl 5.142247 2.184019 0.000000 4 Cl 2.344121 2.339039 3.690259 0.000000 5 Br 2.836512 2.825191 4.099830 3.477422 0.000000 6 Br 2.326645 5.254938 7.057769 3.817404 4.215513 7 Cl 2.186309 5.097003 5.654652 3.666922 4.080206 8 Cl 5.121572 2.184516 3.929892 3.675583 4.084459 6 7 8 6 Br 0.000000 7 Cl 4.075106 0.000000 8 Cl 5.759453 6.881391 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 3.576882 1.401501 -0.566192 4 17 0 0.316732 0.054336 -1.649969 5 35 0 0.437211 0.276560 1.818253 6 35 0 -2.959833 -1.230552 -0.171537 7 17 0 -1.925506 2.700543 -0.459895 8 17 0 2.675623 -2.413512 -0.287887 --------------------------------------------------------------------- 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 137.3304045390 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\Isomer4_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 -0.000450697 -0.000209803 0.003268055 4 17 -0.000727594 0.016156476 0.000016983 5 35 -0.000872994 0.020773428 -0.000058415 6 35 0.002247783 -0.000000316 0.000585397 7 17 0.000736485 -0.000220606 0.002817312 8 17 -0.000662089 -0.000196627 -0.003173855 ------------------------------------------------------------------- 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=-2.71727139D-03 EMin= 6.15815551D-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 4.39672 0.00151 -0.00886 0.01092 0.00206 4.39878 R4 4.13152 -0.00226 0.00557 -0.00228 0.00329 4.13481 R5 4.12720 -0.00275 0.00716 -0.00269 0.00447 4.13167 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 4.12814 -0.00258 0.00741 -0.00235 0.00506 4.13320 A1 1.46167 0.00365 -0.00145 0.01012 0.00869 1.47037 A2 1.91340 0.00108 -0.02626 0.00000 -0.02652 1.88688 A3 1.88537 0.00114 -0.02605 0.00082 -0.02536 1.86002 A4 1.90355 0.00042 -0.00836 0.00130 -0.00723 1.89632 A5 1.88407 0.00034 -0.00836 0.00088 -0.00778 1.87629 A6 2.25285 -0.00367 0.05010 -0.00642 0.04332 2.29617 A7 1.90766 0.00091 -0.02189 0.00074 -0.02124 1.88642 A8 1.90578 0.00020 -0.00301 0.00172 -0.00148 1.90429 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 1.89617 0.00120 -0.02658 0.00083 -0.02601 1.87015 A12 1.89474 0.00045 -0.00831 0.00142 -0.00702 1.88772 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 -1.88697 -0.00164 0.00683 -0.00565 0.00125 -1.88571 D3 1.86423 0.00150 -0.01197 0.00318 -0.00875 1.85548 D4 0.00094 -0.00003 0.00222 0.00068 0.00303 0.00397 D5 1.89715 0.00231 -0.02618 0.00400 -0.02216 1.87498 D6 -1.86586 -0.00234 0.03003 -0.00325 0.02690 -1.83896 D7 -1.88896 -0.00162 0.00634 -0.00458 0.00186 -1.88710 D8 0.00119 -0.00004 0.00288 0.00084 0.00358 0.00477 D9 1.87963 0.00174 -0.00609 0.00578 -0.00047 1.87916 D10 1.89118 0.00234 -0.02545 0.00368 -0.02196 1.86923 D11 -0.00094 0.00003 -0.00222 -0.00068 -0.00304 -0.00398 D12 -1.88089 -0.00253 0.02592 -0.00498 0.02096 -1.85992 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 -2.807738 0.126903 -1.992906 4 17 0 0.005815 1.482628 0.007440 5 35 0 0.001113 -2.008947 0.003687 6 35 0 2.887798 0.116685 2.123403 7 17 0 2.777217 0.120723 -1.993813 8 17 0 -2.799643 0.118633 1.973863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.798973 0.000000 3 Cl 5.127889 2.186384 0.000000 4 Cl 2.399588 2.393099 3.708834 0.000000 5 Br 2.788322 2.772820 4.054366 3.491580 0.000000 6 Br 2.327734 5.232765 7.027321 3.827392 4.164667 7 Cl 2.188048 5.070085 5.584958 3.679738 4.028926 8 Cl 5.102911 2.187194 3.966786 3.687532 4.031430 6 7 8 6 Br 0.000000 7 Cl 4.118703 0.000000 8 Cl 5.689407 6.844255 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 3.565357 1.398613 -0.524743 4 17 0 0.314000 0.062964 -1.708030 5 35 0 0.429520 0.254397 1.776383 6 35 0 -2.945608 -1.221020 -0.166838 7 17 0 -1.854511 2.742440 -0.420227 8 17 0 2.609810 -2.443447 -0.277976 --------------------------------------------------------------------- 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 137.4694247102 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\Isomer4_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) = -90.4601232182 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 -0.012756015 -0.010795888 -0.003692811 2 13 0.012099670 -0.010976180 0.000268530 3 17 -0.000934916 -0.000536827 0.004142158 4 17 -0.000687209 0.006336838 -0.000084585 5 35 -0.000864781 0.017260417 -0.000201017 6 35 0.002947580 -0.000249192 0.000037532 7 17 0.001467395 -0.000526595 0.003608955 8 17 -0.001271724 -0.000512573 -0.004078762 ------------------------------------------------------------------- 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=-2.59730677D-03 EMin= 4.10196060D-02 Quartic linear search produced a step of 1.04935. Iteration 1 RMS(Cart)= 0.05216569 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 4.39878 0.00126 0.00216 -0.00024 0.00192 4.40070 R4 4.13481 -0.00275 0.00345 -0.00317 0.00028 4.13509 R5 4.13167 -0.00339 0.00469 -0.00430 0.00039 4.13206 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 4.13320 -0.00320 0.00531 -0.00407 0.00125 4.13444 A1 1.47037 0.00335 0.00912 0.01032 0.01952 1.48989 A2 1.88688 0.00229 -0.02783 0.00783 -0.02025 1.86663 A3 1.86002 0.00231 -0.02661 0.00887 -0.01775 1.84226 A4 1.89632 0.00080 -0.00759 0.00404 -0.00341 1.89291 A5 1.87629 0.00059 -0.00816 0.00331 -0.00493 1.87136 A6 2.29617 -0.00552 0.04546 -0.02098 0.02411 2.32028 A7 1.88642 0.00190 -0.02228 0.00727 -0.01509 1.87133 A8 1.90429 0.00028 -0.00156 0.00251 0.00091 1.90520 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 1.87015 0.00242 -0.02730 0.00898 -0.01859 1.85156 A12 1.88772 0.00079 -0.00737 0.00399 -0.00323 1.88449 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 -1.88571 -0.00177 0.00131 -0.00765 -0.00594 -1.89165 D3 1.85548 0.00162 -0.00918 0.00601 -0.00337 1.85211 D4 0.00397 -0.00007 0.00318 0.00023 0.00364 0.00761 D5 1.87498 0.00342 -0.02326 0.01181 -0.01144 1.86355 D6 -1.83896 -0.00349 0.02823 -0.01210 0.01636 -1.82261 D7 -1.88710 -0.00160 0.00195 -0.00590 -0.00369 -1.89079 D8 0.00477 -0.00011 0.00376 0.00020 0.00376 0.00853 D9 1.87916 0.00182 -0.00049 0.00754 0.00659 1.88575 D10 1.86923 0.00334 -0.02304 0.01110 -0.01213 1.85709 D11 -0.00398 0.00007 -0.00319 -0.00023 -0.00365 -0.00763 D12 -1.85992 -0.00366 0.02200 -0.01307 0.00894 -1.85099 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 -2.767828 0.098172 -2.001809 4 17 0 0.006991 1.568386 0.011797 5 35 0 0.001105 -1.929688 0.006739 6 35 0 2.847909 0.088532 2.133732 7 17 0 2.730719 0.090294 -2.006398 8 17 0 -2.760282 0.088480 1.979730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.754772 0.000000 3 Cl 5.076841 2.186590 0.000000 4 Cl 2.451769 2.443599 3.730384 0.000000 5 Br 2.701092 2.680482 3.976616 3.498083 0.000000 6 Br 2.328753 5.178410 6.974188 3.842316 4.086760 7 Cl 2.188198 5.008526 5.498555 3.698184 3.947638 8 Cl 5.051318 2.187853 3.981558 3.704144 3.948539 6 7 8 6 Br 0.000000 7 Cl 4.141789 0.000000 8 Cl 5.610305 6.785302 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 3.543161 1.386214 -0.464119 4 17 0 0.312134 0.070298 -1.784948 5 35 0 0.419318 0.229670 1.707859 6 35 0 -2.925423 -1.202243 -0.153307 7 17 0 -1.777110 2.771521 -0.365434 8 17 0 2.540837 -2.461376 -0.253873 --------------------------------------------------------------------- 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 138.1482274406 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\Isomer4_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) = -90.4635138616 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 -0.002321909 0.000507651 3 17 -0.001397049 -0.000728779 0.004176523 4 17 -0.000602312 -0.002509273 -0.000230399 5 35 -0.000650675 0.009855671 -0.000320544 6 35 0.003466324 -0.000419713 -0.000215947 7 17 0.002104575 -0.000697193 0.003694748 8 17 -0.001809049 -0.000696999 -0.004180232 ------------------------------------------------------------------- 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 0.008311133 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=-1.71608717D-03 EMin= 3.50012662D-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 4.40070 0.00121 0.00091 0.00704 0.00795 4.40866 R4 4.13509 -0.00263 0.00013 -0.00453 -0.00440 4.13069 R5 4.13206 -0.00325 0.00018 -0.00596 -0.00577 4.12628 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 4.13444 -0.00310 0.00059 -0.00584 -0.00525 4.12919 A1 1.48989 0.00204 0.00926 0.00913 0.01836 1.50825 A2 1.86663 0.00324 -0.00961 0.01406 0.00431 1.87094 A3 1.84226 0.00314 -0.00842 0.01435 0.00588 1.84814 A4 1.89291 0.00127 -0.00162 0.00682 0.00520 1.89811 A5 1.87136 0.00091 -0.00234 0.00579 0.00335 1.87472 A6 2.32028 -0.00673 0.01144 -0.03216 -0.02081 2.29947 A7 1.87133 0.00261 -0.00716 0.01182 0.00456 1.87588 A8 1.90520 0.00046 0.00043 0.00339 0.00372 1.90892 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 1.85156 0.00333 -0.00882 0.01486 0.00587 1.85743 A12 1.88449 0.00117 -0.00153 0.00650 0.00493 1.88942 A13 1.74832 -0.00336 -0.03891 -0.01176 -0.05008 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 -1.89165 -0.00180 -0.00282 -0.00928 -0.01203 -1.90368 D3 1.85211 0.00166 -0.00160 0.00914 0.00757 1.85968 D4 0.00761 -0.00014 0.00173 -0.00062 0.00118 0.00879 D5 1.86355 0.00395 -0.00543 0.01726 0.01192 1.87547 D6 -1.82261 -0.00403 0.00776 -0.01836 -0.01058 -1.83319 D7 -1.89079 -0.00145 -0.00175 -0.00745 -0.00922 -1.90001 D8 0.00853 -0.00017 0.00179 -0.00072 0.00100 0.00953 D9 1.88575 0.00178 0.00313 0.00889 0.01198 1.89773 D10 1.85709 0.00373 -0.00576 0.01640 0.01066 1.86776 D11 -0.00763 0.00014 -0.00173 0.00062 -0.00119 -0.00882 D12 -1.85099 -0.00413 0.00424 -0.01805 -0.01390 -1.86489 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 -2.756983 0.077166 -1.990025 4 17 0 0.006217 1.617255 0.013473 5 35 0 -0.000378 -1.882016 0.007090 6 35 0 2.845358 0.068699 2.125353 7 17 0 2.719484 0.068305 -1.997302 8 17 0 -2.755138 0.066867 1.965901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.694077 0.000000 3 Cl 5.033795 2.183534 0.000000 4 Cl 2.464903 2.455953 3.744483 0.000000 5 Br 2.642648 2.619712 3.927561 3.499283 0.000000 6 Br 2.332960 5.144708 6.951448 3.862484 4.048523 7 Cl 2.185870 4.966522 5.476479 3.715411 3.901151 8 Cl 5.013344 2.185075 3.955940 3.720317 3.901768 6 7 8 6 Br 0.000000 7 Cl 4.124576 0.000000 8 Cl 5.602767 6.758585 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 3.531461 1.377418 -0.426742 4 17 0 0.314278 0.072249 -1.829391 5 35 0 0.415494 0.219917 1.665309 6 35 0 -2.921265 -1.192261 -0.140884 7 17 0 -1.766126 2.762579 -0.333287 8 17 0 2.538421 -2.446965 -0.233300 --------------------------------------------------------------------- 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 138.6800368832 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\Isomer4_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) = -90.4653941412 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 -0.001431273 -0.000571914 0.003049339 4 17 -0.000476095 -0.005609685 -0.000242616 5 35 -0.000313797 0.004160740 -0.000283292 6 35 0.002812978 -0.000360801 -0.000815859 7 17 0.002078700 -0.000536518 0.002801269 8 17 -0.001767265 -0.000543196 -0.003140047 ------------------------------------------------------------------- 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=-1.18382588D-03 EMin= 4.00270779D-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 4.40866 0.00044 0.00592 -0.00106 0.00487 4.41352 R4 4.13069 -0.00178 -0.00328 -0.00377 -0.00705 4.12365 R5 4.12628 -0.00218 -0.00430 -0.00470 -0.00900 4.11728 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 4.12919 -0.00212 -0.00391 -0.00507 -0.00898 4.12021 A1 1.50825 0.00050 0.01368 0.00175 0.01526 1.52351 A2 1.87094 0.00296 0.00321 0.01686 0.01983 1.89076 A3 1.84814 0.00284 0.00438 0.01674 0.02091 1.86906 A4 1.89811 0.00141 0.00387 0.00842 0.01197 1.91008 A5 1.87472 0.00109 0.00250 0.00788 0.01002 1.88474 A6 2.29947 -0.00605 -0.01551 -0.03594 -0.05150 2.24797 A7 1.87588 0.00236 0.00340 0.01370 0.01690 1.89279 A8 1.90892 0.00062 0.00277 0.00413 0.00657 1.91550 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 1.85743 0.00300 0.00438 0.01726 0.02138 1.87881 A12 1.88942 0.00127 0.00367 0.00794 0.01123 1.90065 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 -1.90368 -0.00159 -0.00897 -0.00867 -0.01789 -1.92158 D3 1.85968 0.00149 0.00564 0.01037 0.01630 1.87598 D4 0.00879 -0.00014 0.00088 -0.00131 -0.00045 0.00835 D5 1.87547 0.00320 0.00888 0.01741 0.02648 1.90194 D6 -1.83319 -0.00330 -0.00789 -0.01957 -0.02761 -1.86080 D7 -1.90001 -0.00117 -0.00687 -0.00687 -0.01399 -1.91400 D8 0.00953 -0.00015 0.00074 -0.00133 -0.00062 0.00891 D9 1.89773 0.00151 0.00893 0.00809 0.01732 1.91505 D10 1.86776 0.00294 0.00795 0.01657 0.02463 1.89239 D11 -0.00882 0.00014 -0.00089 0.00132 0.00045 -0.00837 D12 -1.86489 -0.00331 -0.01036 -0.01766 -0.02819 -1.89308 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 -2.769403 0.060773 -1.963968 4 17 0 0.004223 1.641965 0.013954 5 35 0 -0.002836 -1.849812 0.006410 6 35 0 2.870567 0.053625 2.100561 7 17 0 2.736817 0.051304 -1.971959 8 17 0 -2.777175 0.050152 1.938191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.632062 0.000000 3 Cl 5.004344 2.178771 0.000000 4 Cl 2.455627 2.446385 3.755708 0.000000 5 Br 2.601228 2.577617 3.897001 3.491792 0.000000 6 Br 2.335535 5.129921 6.951957 3.884931 4.032987 7 Cl 2.182141 4.945898 5.506234 3.733782 3.877355 8 Cl 4.992501 2.180322 3.902181 3.738011 3.877963 6 7 8 6 Br 0.000000 7 Cl 4.074717 0.000000 8 Cl 5.650076 6.759688 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 3.527843 1.377862 -0.401234 4 17 0 0.319129 0.071974 -1.851806 5 35 0 0.414952 0.217000 1.635658 6 35 0 -2.926733 -1.190149 -0.130146 7 17 0 -1.810451 2.724451 -0.312201 8 17 0 2.590413 -2.405511 -0.215937 --------------------------------------------------------------------- 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 139.0855605654 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\Isomer4_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 0.003496148 0.000449808 3 17 -0.001193724 -0.000233076 0.001164125 4 17 -0.000344396 -0.005434708 -0.000168662 5 35 0.000027662 -0.000263875 -0.000167867 6 35 0.001730469 -0.000142043 -0.000764476 7 17 0.001610002 -0.000211942 0.001243664 8 17 -0.001376346 -0.000214168 -0.001315815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434708 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=-6.00355126D-04 EMin= 4.66847087D-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 4.41352 0.00009 0.00294 0.00119 0.00413 4.41766 R4 4.12365 -0.00047 -0.00425 -0.00004 -0.00430 4.11935 R5 4.11728 -0.00052 -0.00543 0.00023 -0.00520 4.11208 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 4.12021 -0.00057 -0.00542 -0.00038 -0.00580 4.11441 A1 1.52351 -0.00085 0.00922 -0.00514 0.00392 1.52743 A2 1.89076 0.00192 0.01197 0.01160 0.02336 1.91412 A3 1.86906 0.00183 0.01263 0.01112 0.02354 1.89260 A4 1.91008 0.00126 0.00723 0.00619 0.01309 1.92317 A5 1.88474 0.00106 0.00605 0.00612 0.01183 1.89657 A6 2.24797 -0.00400 -0.03109 -0.02294 -0.05408 2.19389 A7 1.89279 0.00148 0.01021 0.00892 0.01898 1.91177 A8 1.91550 0.00068 0.00397 0.00307 0.00677 1.92226 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 1.87881 0.00188 0.01291 0.01134 0.02403 1.90284 A12 1.90065 0.00111 0.00678 0.00571 0.01213 1.91278 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 -1.92158 -0.00108 -0.01080 -0.00444 -0.01550 -1.93708 D3 1.87598 0.00104 0.00984 0.00654 0.01666 1.89265 D4 0.00835 -0.00010 -0.00027 -0.00122 -0.00151 0.00683 D5 1.90194 0.00172 0.01598 0.00970 0.02583 1.92778 D6 -1.86080 -0.00181 -0.01667 -0.01156 -0.02836 -1.88916 D7 -1.91400 -0.00069 -0.00845 -0.00319 -0.01183 -1.92584 D8 0.00891 -0.00010 -0.00037 -0.00117 -0.00158 0.00733 D9 1.91505 0.00095 0.01045 0.00378 0.01450 1.92954 D10 1.89239 0.00145 0.01487 0.00886 0.02379 1.91618 D11 -0.00837 0.00010 0.00027 0.00122 0.00152 -0.00685 D12 -1.89308 -0.00171 -0.01702 -0.00920 -0.02634 -1.91942 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 -2.797546 0.055945 -1.938482 4 17 0 0.001979 1.634565 0.013360 5 35 0 -0.005183 -1.841677 0.005129 6 35 0 2.910187 0.049691 2.073711 7 17 0 2.771808 0.046367 -1.944381 8 17 0 -2.813752 0.045347 1.911656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.601161 0.000000 3 Cl 5.003508 2.176018 0.000000 4 Cl 2.433148 2.424078 3.760196 0.000000 5 Br 2.590494 2.567789 3.895624 3.476259 0.000000 6 Br 2.337722 5.142475 6.976815 3.900583 4.044216 7 Cl 2.179866 4.956111 5.569366 3.745274 3.882909 8 Cl 4.999220 2.177252 3.850186 3.749331 3.883782 6 7 8 6 Br 0.000000 7 Cl 4.020476 0.000000 8 Cl 5.726234 6.787305 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 3.536286 1.384083 -0.396613 4 17 0 0.324507 0.069743 -1.844390 5 35 0 0.417772 0.220333 1.627353 6 35 0 -2.941217 -1.193624 -0.125816 7 17 0 -1.879552 2.679806 -0.309211 8 17 0 2.664074 -2.361322 -0.209205 --------------------------------------------------------------------- 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 139.1696889383 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\Isomer4_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) = -90.4675442706 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 0.001489592 0.000552051 2 13 0.000708214 0.001903872 0.000244017 3 17 -0.000716796 0.000040698 -0.000248755 4 17 -0.000250699 -0.002362051 -0.000054610 5 35 0.000155125 -0.001217844 -0.000052840 6 35 0.000570183 0.000051674 -0.000540103 7 17 0.000914371 0.000044825 -0.000021433 8 17 -0.000779155 0.000049233 0.000121671 ------------------------------------------------------------------- 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=-1.18362330D-04 EMin= 4.81269185D-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)= 0.00003357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003357 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 4.41766 -0.00021 0.00160 -0.00206 -0.00046 4.41719 R4 4.11935 0.00042 -0.00166 0.00258 0.00092 4.12027 R5 4.11208 0.00055 -0.00201 0.00330 0.00129 4.11337 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 4.11441 0.00047 -0.00224 0.00291 0.00067 4.11508 A1 1.52743 -0.00114 0.00151 -0.00619 -0.00470 1.52273 A2 1.91412 0.00073 0.00902 0.00197 0.01094 1.92506 A3 1.89260 0.00071 0.00909 0.00175 0.01081 1.90341 A4 1.92317 0.00081 0.00505 0.00201 0.00700 1.93017 A5 1.89657 0.00075 0.00457 0.00219 0.00670 1.90327 A6 2.19389 -0.00164 -0.02088 -0.00279 -0.02368 2.17021 A7 1.91177 0.00048 0.00733 0.00096 0.00827 1.92004 A8 1.92226 0.00052 0.00261 0.00111 0.00368 1.92594 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 1.90284 0.00065 0.00928 0.00150 0.01073 1.91357 A12 1.91278 0.00070 0.00469 0.00173 0.00635 1.91913 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 -1.93708 -0.00048 -0.00599 0.00026 -0.00578 -1.94286 D3 1.89265 0.00048 0.00643 0.00065 0.00714 1.89979 D4 0.00683 -0.00004 -0.00058 -0.00033 -0.00092 0.00591 D5 1.92778 0.00038 0.00997 -0.00037 0.00964 1.93741 D6 -1.88916 -0.00044 -0.01095 -0.00022 -0.01120 -1.90036 D7 -1.92584 -0.00021 -0.00457 0.00081 -0.00378 -1.92962 D8 0.00733 -0.00003 -0.00061 -0.00031 -0.00093 0.00640 D9 1.92954 0.00036 0.00560 -0.00066 0.00498 1.93452 D10 1.91618 0.00018 0.00919 -0.00099 0.00819 1.92437 D11 -0.00685 0.00003 0.00059 0.00034 0.00092 -0.00593 D12 -1.91942 -0.00031 -0.01017 0.00097 -0.00922 -1.92864 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 -2.816556 0.058637 -1.929406 4 17 0 0.000889 1.618138 0.013140 5 35 0 -0.006209 -1.844863 0.004608 6 35 0 2.933485 0.052646 2.061128 7 17 0 2.795339 0.049140 -1.932513 8 17 0 -2.836551 0.048137 1.902351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.603268 0.000000 3 Cl 5.017314 2.176701 0.000000 4 Cl 2.420044 2.411151 3.760788 0.000000 5 Br 2.596069 2.574268 3.906632 3.463019 0.000000 6 Br 2.337477 5.160523 6.999098 3.904502 4.058524 7 Cl 2.180353 4.975942 5.611904 3.749169 3.897223 8 Cl 5.016240 2.177608 3.831823 3.753011 3.898168 6 7 8 6 Br 0.000000 7 Cl 3.996031 0.000000 8 Cl 5.772223 6.813543 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 3.545637 1.391192 -0.402414 4 17 0 0.327079 0.067953 -1.828406 5 35 0 0.420163 0.223688 1.629857 6 35 0 -2.951285 -1.197497 -0.126612 7 17 0 -1.920535 2.658740 -0.314365 8 17 0 2.705612 -2.342495 -0.210563 --------------------------------------------------------------------- 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 139.0549691426 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\Isomer4_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 -0.000288127 0.000097982 -0.000364852 4 17 -0.000225031 0.000072891 0.000000887 5 35 0.000119361 -0.000517954 -0.000010403 6 35 0.000168703 0.000097504 -0.000192823 7 17 0.000404398 0.000097615 -0.000219706 8 17 -0.000315481 0.000103999 0.000300901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624954 RMS 0.000281550 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=-1.05298715D-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 4.41719 -0.00009 -0.00010 -0.00030 -0.00040 4.41679 R4 4.12027 0.00038 0.00020 0.00150 0.00170 4.12197 R5 4.11337 0.00046 0.00029 0.00177 0.00205 4.11542 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 4.11508 0.00042 0.00015 0.00164 0.00179 4.11688 A1 1.52273 -0.00064 -0.00104 -0.00245 -0.00349 1.51924 A2 1.92506 0.00016 0.00242 -0.00080 0.00162 1.92669 A3 1.90341 0.00017 0.00239 -0.00081 0.00158 1.90499 A4 1.93017 0.00043 0.00155 0.00080 0.00235 1.93252 A5 1.90327 0.00041 0.00148 0.00081 0.00229 1.90556 A6 2.17021 -0.00053 -0.00524 0.00123 -0.00401 2.16621 A7 1.92004 0.00003 0.00183 -0.00115 0.00068 1.92072 A8 1.92594 0.00027 0.00081 0.00047 0.00129 1.92723 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 1.91357 0.00009 0.00237 -0.00110 0.00128 1.91485 A12 1.91913 0.00035 0.00141 0.00057 0.00198 1.92111 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 -1.94286 -0.00023 -0.00128 0.00009 -0.00118 -1.94404 D3 1.89979 0.00022 0.00158 -0.00011 0.00147 1.90126 D4 0.00591 -0.00001 -0.00020 0.00004 -0.00016 0.00575 D5 1.93741 -0.00004 0.00213 -0.00169 0.00044 1.93786 D6 -1.90036 0.00001 -0.00248 0.00170 -0.00078 -1.90114 D7 -1.92962 -0.00007 -0.00084 0.00061 -0.00023 -1.92985 D8 0.00640 -0.00001 -0.00021 0.00005 -0.00015 0.00624 D9 1.93452 0.00015 0.00110 -0.00036 0.00073 1.93525 D10 1.92437 -0.00017 0.00181 -0.00218 -0.00037 1.92400 D11 -0.00593 0.00001 0.00020 -0.00004 0.00016 -0.00577 D12 -1.92864 0.00011 -0.00204 0.00201 -0.00002 -1.92867 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 -2.822682 0.061220 -1.929314 4 17 0 0.000513 1.611057 0.013313 5 35 0 -0.006557 -1.847875 0.004594 6 35 0 2.940741 0.055285 2.058991 7 17 0 2.803159 0.051689 -1.931035 8 17 0 -2.843833 0.050684 1.902175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.611200 0.000000 3 Cl 5.026267 2.177788 0.000000 4 Cl 2.418372 2.409478 3.761146 0.000000 5 Br 2.600774 2.579248 3.913464 3.458950 0.000000 6 Br 2.337264 5.170265 7.008827 3.905146 4.065603 7 Cl 2.181252 4.986837 5.625849 3.750592 3.905062 8 Cl 5.026091 2.178557 3.831562 3.754047 3.905826 6 7 8 6 Br 0.000000 7 Cl 3.992399 0.000000 8 Cl 5.786701 6.825102 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 3.549740 1.395044 -0.406773 4 17 0 0.327726 0.067097 -1.821483 5 35 0 0.421295 0.224993 1.632594 6 35 0 -2.955214 -1.199458 -0.127875 7 17 0 -1.932474 2.655042 -0.317828 8 17 0 2.717350 -2.339963 -0.212563 --------------------------------------------------------------------- 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 138.9441991422 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\Isomer4_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 0.000133010 2 13 -0.000407516 -0.000263024 0.000048639 3 17 -0.000101995 0.000059263 -0.000112406 4 17 -0.000218620 0.000574862 0.000011864 5 35 0.000089582 -0.000020011 -0.000003322 6 35 0.000103743 0.000066224 -0.000114118 7 17 0.000198479 0.000060294 -0.000043285 8 17 -0.000125722 0.000065784 0.000079617 ------------------------------------------------------------------- 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=-3.39373054D-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 4.41679 -0.00005 -0.00018 -0.00035 -0.00053 4.41626 R4 4.12197 0.00013 0.00085 0.00009 0.00095 4.12292 R5 4.11542 0.00015 0.00102 0.00007 0.00109 4.11651 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 4.11688 0.00013 0.00092 0.00000 0.00092 4.11780 A1 1.51924 -0.00029 -0.00156 -0.00045 -0.00201 1.51723 A2 1.92669 0.00007 0.00012 0.00041 0.00053 1.92722 A3 1.90499 0.00008 0.00011 0.00055 0.00066 1.90565 A4 1.93252 0.00025 0.00079 0.00135 0.00213 1.93465 A5 1.90556 0.00023 0.00078 0.00120 0.00198 1.90753 A6 2.16621 -0.00032 -0.00054 -0.00235 -0.00289 2.16332 A7 1.92072 -0.00002 -0.00020 0.00000 -0.00020 1.92052 A8 1.92723 0.00014 0.00044 0.00071 0.00115 1.92838 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 1.91485 0.00002 -0.00005 0.00030 0.00025 1.91510 A12 1.92111 0.00019 0.00063 0.00108 0.00171 1.92282 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 -1.94404 -0.00016 -0.00024 -0.00138 -0.00162 -1.94566 D3 1.90126 0.00015 0.00030 0.00108 0.00138 1.90264 D4 0.00575 0.00000 -0.00002 0.00007 0.00005 0.00579 D5 1.93786 -0.00002 -0.00042 0.00045 0.00003 1.93789 D6 -1.90114 0.00000 0.00035 -0.00043 -0.00008 -1.90122 D7 -1.92985 -0.00005 0.00014 -0.00053 -0.00040 -1.93025 D8 0.00624 0.00000 -0.00002 0.00007 0.00005 0.00630 D9 1.93525 0.00011 0.00005 0.00110 0.00116 1.93641 D10 1.92400 -0.00011 -0.00076 -0.00017 -0.00093 1.92307 D11 -0.00577 0.00000 0.00002 -0.00007 -0.00005 -0.00581 D12 -1.92867 0.00006 0.00062 -0.00033 0.00029 -1.92838 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 -2.826264 0.062532 -1.929330 4 17 0 0.000108 1.608646 0.013729 5 35 0 -0.006968 -1.848397 0.004724 6 35 0 2.945834 0.056720 2.057195 7 17 0 2.808207 0.052871 -1.929956 8 17 0 -2.848776 0.051881 1.901922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.616485 0.000000 3 Cl 5.031732 2.178363 0.000000 4 Cl 2.419531 2.410533 3.762224 0.000000 5 Br 2.602174 2.580711 3.916713 3.457062 0.000000 6 Br 2.336983 5.176917 7.014951 3.906601 4.069540 7 Cl 2.181753 4.994017 5.634479 3.752835 3.909350 8 Cl 5.032614 2.179045 3.831333 3.755653 3.909768 6 7 8 6 Br 0.000000 7 Cl 3.989528 0.000000 8 Cl 5.796692 6.832624 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 3.551965 1.398015 -0.408856 4 17 0 0.328250 0.066261 -1.818969 5 35 0 0.422106 0.225481 1.633150 6 35 0 -2.957921 -1.200499 -0.128427 7 17 0 -1.940388 2.652362 -0.319257 8 17 0 2.725436 -2.337991 -0.213353 --------------------------------------------------------------------- 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 138.8687924352 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\Isomer4_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 -0.000192616 0.000018868 3 17 -0.000003256 0.000017369 0.000018744 4 17 -0.000205649 0.000500544 0.000015320 5 35 0.000088916 0.000070478 0.000002758 6 35 0.000072248 0.000029381 -0.000028143 7 17 0.000068679 0.000019276 0.000043220 8 17 -0.000022122 0.000023484 -0.000032824 ------------------------------------------------------------------- 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=-1.41116511D-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 4.41626 0.00001 -0.00059 0.00091 0.00033 4.41658 R4 4.12292 -0.00001 0.00044 -0.00034 0.00011 4.12302 R5 4.11651 -0.00001 0.00046 -0.00040 0.00006 4.11657 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 4.11780 -0.00002 0.00035 -0.00039 -0.00004 4.11776 A1 1.51723 -0.00008 -0.00106 0.00028 -0.00078 1.51645 A2 1.92722 0.00003 0.00000 0.00012 0.00012 1.92734 A3 1.90565 0.00005 0.00022 0.00019 0.00041 1.90606 A4 1.93465 0.00011 0.00198 -0.00001 0.00197 1.93661 A5 1.90753 0.00010 0.00176 -0.00003 0.00173 1.90926 A6 2.16332 -0.00017 -0.00238 -0.00034 -0.00272 2.16060 A7 1.92052 -0.00001 -0.00061 0.00005 -0.00056 1.91996 A8 1.92838 0.00004 0.00105 -0.00017 0.00088 1.92926 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 1.91510 0.00001 -0.00022 0.00013 -0.00010 1.91501 A12 1.92282 0.00007 0.00154 -0.00007 0.00147 1.92430 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 -1.94566 -0.00009 -0.00187 -0.00018 -0.00205 -1.94771 D3 1.90264 0.00007 0.00135 0.00000 0.00136 1.90399 D4 0.00579 0.00000 0.00016 0.00007 0.00022 0.00602 D5 1.93789 0.00002 -0.00008 0.00030 0.00022 1.93810 D6 -1.90122 -0.00002 0.00018 -0.00023 -0.00005 -1.90127 D7 -1.93025 -0.00002 -0.00053 0.00015 -0.00039 -1.93063 D8 0.00630 0.00000 0.00016 0.00007 0.00024 0.00653 D9 1.93641 0.00006 0.00142 0.00011 0.00153 1.93794 D10 1.92307 -0.00004 -0.00109 0.00007 -0.00102 1.92205 D11 -0.00581 0.00000 -0.00016 -0.00007 -0.00022 -0.00604 D12 -1.92838 0.00000 0.00032 -0.00030 0.00002 -1.92836 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 -2.828338 0.062937 -1.929112 4 17 0 -0.000428 1.609520 0.014333 5 35 0 -0.007492 -1.847879 0.004927 6 35 0 2.950281 0.057324 2.055563 7 17 0 2.811650 0.053055 -1.928866 8 17 0 -2.852611 0.052106 1.901196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619900 0.000000 3 Cl 5.034731 2.178393 0.000000 4 Cl 2.422428 2.413220 3.763771 0.000000 5 Br 2.601989 2.580527 3.917767 3.457419 0.000000 6 Br 2.337156 5.182253 7.019267 3.909299 4.072264 7 Cl 2.181810 4.998889 5.639997 3.755848 3.911607 8 Cl 5.037070 2.179024 3.830400 3.757757 3.911582 6 7 8 6 Br 0.000000 7 Cl 3.986843 0.000000 8 Cl 5.804947 6.837633 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 3.553057 1.400187 -0.409584 4 17 0 0.328846 0.065226 -1.819661 5 35 0 0.422878 0.225572 1.632758 6 35 0 -2.960431 -1.200880 -0.128433 7 17 0 -1.945981 2.650004 -0.319501 8 17 0 2.731823 -2.335986 -0.213230 --------------------------------------------------------------------- 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 138.8089503110 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\Isomer4_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 0.000020674 -0.000017313 0.000012849 4 17 -0.000181929 0.000043302 0.000015746 5 35 0.000107294 0.000025176 0.000011471 6 35 -0.000005293 -0.000006965 -0.000027344 7 17 0.000000099 -0.000014828 0.000020190 8 17 0.000010227 -0.000012850 -0.000019179 ------------------------------------------------------------------- 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=-6.61792900D-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 4.41658 -0.00003 -0.00006 -0.00019 -0.00025 4.41634 R4 4.12302 -0.00002 -0.00001 -0.00009 -0.00011 4.12292 R5 4.11657 -0.00002 -0.00002 -0.00010 -0.00013 4.11644 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 4.11776 -0.00002 -0.00003 -0.00011 -0.00014 4.11762 A1 1.51645 -0.00001 0.00001 -0.00009 -0.00009 1.51636 A2 1.92734 0.00002 0.00000 0.00008 0.00008 1.92742 A3 1.90606 0.00003 0.00002 0.00016 0.00018 1.90624 A4 1.93661 -0.00001 0.00013 -0.00008 0.00005 1.93667 A5 1.90926 -0.00001 0.00011 -0.00006 0.00005 1.90931 A6 2.16060 -0.00002 -0.00020 -0.00002 -0.00022 2.16037 A7 1.91996 0.00001 -0.00003 0.00007 0.00003 1.92000 A8 1.92926 -0.00003 0.00007 -0.00017 -0.00010 1.92916 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 1.91501 0.00002 -0.00001 0.00011 0.00010 1.91511 A12 1.92430 -0.00002 0.00010 -0.00011 0.00000 1.92429 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 -1.94771 0.00001 -0.00016 0.00003 -0.00012 -1.94784 D3 1.90399 -0.00002 0.00011 -0.00017 -0.00006 1.90393 D4 0.00602 0.00001 0.00001 0.00008 0.00009 0.00611 D5 1.93810 0.00002 0.00003 0.00012 0.00015 1.93825 D6 -1.90127 -0.00002 -0.00002 -0.00006 -0.00008 -1.90135 D7 -1.93063 0.00004 -0.00007 0.00029 0.00023 -1.93040 D8 0.00653 0.00001 0.00001 0.00008 0.00010 0.00663 D9 1.93794 -0.00001 0.00013 -0.00006 0.00007 1.93801 D10 1.92205 0.00000 -0.00004 -0.00006 -0.00009 1.92196 D11 -0.00604 -0.00001 -0.00001 -0.00008 -0.00009 -0.00613 D12 -1.92836 -0.00003 -0.00002 -0.00015 -0.00017 -1.92853 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=-6.783658D-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 -2.828275 0.062738 -1.929114 4 17 0 -0.000505 1.609830 0.014500 5 35 0 -0.007533 -1.847446 0.005030 6 35 0 2.950606 0.057154 2.055259 7 17 0 2.811823 0.052825 -1.928764 8 17 0 -2.852943 0.051883 1.901088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620134 0.000000 3 Cl 5.034723 2.178326 0.000000 4 Cl 2.422725 2.413457 3.763963 0.000000 5 Br 2.601764 2.580353 3.917436 3.457296 0.000000 6 Br 2.337024 5.182563 7.019311 3.909547 4.072042 7 Cl 2.181754 4.999187 5.640107 3.756292 3.911440 8 Cl 5.037398 2.178951 3.830297 3.758034 3.911373 6 7 8 6 Br 0.000000 7 Cl 3.986442 0.000000 8 Cl 5.805599 6.837934 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 3.552886 1.400584 -0.409232 4 17 0 0.328930 0.065118 -1.819928 5 35 0 0.422859 0.225389 1.632374 6 35 0 -2.960516 -1.200845 -0.128350 7 17 0 -1.946418 2.649728 -0.319156 8 17 0 2.732461 -2.335669 -0.213042 --------------------------------------------------------------------- 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 138.8086042590 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\Isomer4_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 0.000011212 -0.000013273 -0.000003346 4 17 -0.000178336 0.000006844 0.000014317 5 35 0.000108310 -0.000008994 0.000011819 6 35 0.000005693 -0.000003580 0.000002316 7 17 0.000001471 -0.000010694 0.000002854 8 17 0.000002176 -0.000009156 -0.000002594 ------------------------------------------------------------------- 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=-4.93992997D-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 4.41634 0.00000 -0.00008 0.00008 0.00000 4.41633 R4 4.12292 0.00000 -0.00016 0.00009 -0.00008 4.12284 R5 4.11644 0.00000 -0.00019 0.00010 -0.00009 4.11635 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 4.11762 0.00000 -0.00019 0.00009 -0.00011 4.11751 A1 1.51636 0.00000 -0.00002 0.00001 0.00000 1.51636 A2 1.92742 0.00001 0.00012 -0.00002 0.00011 1.92752 A3 1.90624 0.00002 0.00022 0.00006 0.00029 1.90653 A4 1.93667 -0.00001 -0.00001 -0.00007 -0.00008 1.93659 A5 1.90931 -0.00001 -0.00001 -0.00005 -0.00005 1.90926 A6 2.16037 -0.00001 -0.00023 0.00005 -0.00019 2.16019 A7 1.92000 0.00001 0.00009 0.00000 0.00008 1.92008 A8 1.92916 -0.00002 -0.00015 -0.00014 -0.00029 1.92888 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 1.91511 0.00001 0.00016 0.00003 0.00019 1.91530 A12 1.92429 -0.00002 -0.00005 -0.00009 -0.00014 1.92416 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 -1.94784 0.00000 -0.00009 -0.00004 -0.00012 -1.94796 D3 1.90393 -0.00002 -0.00009 -0.00015 -0.00023 1.90370 D4 0.00611 0.00001 0.00009 0.00010 0.00018 0.00629 D5 1.93825 0.00002 0.00021 0.00008 0.00029 1.93854 D6 -1.90135 -0.00001 -0.00014 0.00003 -0.00012 -1.90146 D7 -1.93040 0.00003 0.00025 0.00026 0.00050 -1.92990 D8 0.00663 0.00001 0.00009 0.00011 0.00020 0.00682 D9 1.93801 0.00000 0.00004 0.00002 0.00006 1.93807 D10 1.92196 0.00000 -0.00001 -0.00012 -0.00013 1.92183 D11 -0.00613 -0.00001 -0.00009 -0.00010 -0.00018 -0.00631 D12 -1.92853 -0.00002 -0.00024 -0.00013 -0.00037 -1.92889 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=-4.651283D-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 -2.827960 0.062448 -1.929245 4 17 0 -0.000622 1.610257 0.014797 5 35 0 -0.007567 -1.847098 0.005230 6 35 0 2.951002 0.056906 2.054983 7 17 0 2.811816 0.052492 -1.928789 8 17 0 -2.853330 0.051557 1.900996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620281 0.000000 3 Cl 5.034447 2.178280 0.000000 4 Cl 2.422984 2.413598 3.764154 0.000000 5 Br 2.601646 2.580378 3.917037 3.457375 0.000000 6 Br 2.337023 5.182922 7.019295 3.909903 4.071836 7 Cl 2.181714 4.999362 5.639785 3.756856 3.911238 8 Cl 5.037732 2.178895 3.830341 3.758356 3.911162 6 7 8 6 Br 0.000000 7 Cl 3.986206 0.000000 8 Cl 5.806377 6.838211 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 3.552543 1.401111 -0.408763 4 17 0 0.329050 0.064911 -1.820328 5 35 0 0.422819 0.225086 1.632061 6 35 0 -2.960686 -1.200747 -0.128262 7 17 0 -1.946579 2.649598 -0.318703 8 17 0 2.733116 -2.335418 -0.212807 --------------------------------------------------------------------- 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 138.8067969639 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\Isomer4_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 0.000002365 -0.000004513 -0.000012855 4 17 -0.000171931 -0.000023882 0.000011903 5 35 0.000106503 -0.000012659 0.000012166 6 35 0.000003284 0.000003439 0.000005929 7 17 0.000000828 -0.000001466 -0.000009685 8 17 -0.000004670 -0.000000842 0.000007928 ------------------------------------------------------------------- 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=-4.46760785D-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 4.41633 0.00001 0.00002 -0.00003 -0.00001 4.41632 R4 4.12284 0.00001 -0.00004 0.00004 0.00000 4.12284 R5 4.11635 0.00001 -0.00004 0.00004 0.00000 4.11635 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 4.11751 0.00001 -0.00006 0.00003 -0.00003 4.11748 A1 1.51636 0.00000 -0.00001 0.00003 0.00002 1.51638 A2 1.92752 0.00000 0.00012 -0.00005 0.00007 1.92759 A3 1.90653 0.00000 0.00031 0.00001 0.00032 1.90685 A4 1.93659 0.00000 -0.00014 0.00002 -0.00012 1.93647 A5 1.90926 0.00000 -0.00010 0.00004 -0.00007 1.90919 A6 2.16019 0.00000 -0.00013 -0.00003 -0.00016 2.16003 A7 1.92008 0.00000 0.00012 -0.00003 0.00009 1.92017 A8 1.92888 -0.00001 -0.00034 -0.00005 -0.00039 1.92849 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 1.91530 0.00000 0.00022 0.00002 0.00024 1.91554 A12 1.92416 -0.00001 -0.00019 0.00001 -0.00019 1.92397 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 -1.94796 -0.00001 -0.00007 -0.00015 -0.00022 -1.94818 D3 1.90370 -0.00001 -0.00030 -0.00007 -0.00038 1.90332 D4 0.00629 0.00001 0.00020 0.00011 0.00031 0.00660 D5 1.93854 0.00000 0.00031 0.00007 0.00038 1.93892 D6 -1.90146 0.00001 -0.00013 0.00009 -0.00003 -1.90150 D7 -1.92990 0.00001 0.00058 0.00017 0.00075 -1.92915 D8 0.00682 0.00001 0.00021 0.00012 0.00033 0.00716 D9 1.93807 0.00001 0.00001 0.00014 0.00015 1.93822 D10 1.92183 -0.00001 -0.00011 -0.00014 -0.00025 1.92157 D11 -0.00631 -0.00001 -0.00020 -0.00011 -0.00031 -0.00662 D12 -1.92889 -0.00001 -0.00041 -0.00014 -0.00054 -1.92944 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 -2.827363 0.062173 -1.929524 4 17 0 -0.000762 1.610585 0.015287 5 35 0 -0.007567 -1.846837 0.005583 6 35 0 2.951461 0.056685 2.054624 7 17 0 2.811613 0.052169 -1.928950 8 17 0 -2.853856 0.051230 1.900901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620352 0.000000 3 Cl 5.033917 2.178280 0.000000 4 Cl 2.423144 2.413561 3.764245 0.000000 5 Br 2.601549 2.580551 3.916658 3.457442 0.000000 6 Br 2.337017 5.183261 7.019136 3.910131 4.071586 7 Cl 2.181713 4.999397 5.638984 3.757415 3.911063 8 Cl 5.038155 2.178877 3.830533 3.758626 3.911042 6 7 8 6 Br 0.000000 7 Cl 3.986030 0.000000 8 Cl 5.807354 6.838515 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 3.551956 1.401896 -0.408288 4 17 0 0.329166 0.064564 -1.820629 5 35 0 0.422723 0.224616 1.631839 6 35 0 -2.960876 -1.200578 -0.128245 7 17 0 -1.946535 2.649546 -0.318224 8 17 0 2.733944 -2.335157 -0.212632 --------------------------------------------------------------------- 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 138.8054351487 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\Isomer4_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 -0.000002674 0.000005348 -0.000010027 4 17 -0.000163246 -0.000031225 0.000008259 5 35 0.000099807 -0.000003537 0.000011881 6 35 0.000003080 0.000011562 0.000010251 7 17 -0.000004489 0.000009123 -0.000012548 8 17 -0.000007161 0.000008508 0.000007335 ------------------------------------------------------------------- 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=-4.66059770D-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 4.41632 0.00001 -0.00003 0.00007 0.00004 4.41636 R4 4.12284 0.00001 0.00004 -0.00003 0.00001 4.12285 R5 4.11635 0.00001 0.00005 -0.00003 0.00002 4.11637 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 4.11748 0.00001 0.00001 -0.00004 -0.00003 4.11745 A1 1.51638 0.00000 0.00001 0.00002 0.00003 1.51641 A2 1.92759 -0.00002 0.00005 -0.00007 -0.00002 1.92757 A3 1.90685 -0.00002 0.00031 -0.00003 0.00029 1.90714 A4 1.93647 0.00001 -0.00010 0.00004 -0.00006 1.93642 A5 1.90919 0.00001 -0.00004 0.00004 0.00000 1.90919 A6 2.16003 0.00001 -0.00017 0.00000 -0.00016 2.15986 A7 1.92017 -0.00001 0.00008 -0.00003 0.00005 1.92022 A8 1.92849 0.00001 -0.00040 -0.00005 -0.00045 1.92804 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 1.91554 -0.00001 0.00024 0.00002 0.00026 1.91580 A12 1.92397 0.00001 -0.00017 0.00001 -0.00016 1.92381 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 -1.94818 -0.00002 -0.00029 -0.00021 -0.00050 -1.94868 D3 1.90332 0.00000 -0.00040 -0.00012 -0.00052 1.90281 D4 0.00660 0.00001 0.00035 0.00015 0.00051 0.00710 D5 1.93892 -0.00001 0.00040 0.00009 0.00049 1.93941 D6 -1.90150 0.00003 0.00002 0.00017 0.00019 -1.90130 D7 -1.92915 -0.00001 0.00082 0.00022 0.00103 -1.92812 D8 0.00716 0.00001 0.00038 0.00016 0.00055 0.00771 D9 1.93822 0.00002 0.00021 0.00018 0.00039 1.93861 D10 1.92157 -0.00002 -0.00032 -0.00019 -0.00051 1.92107 D11 -0.00662 -0.00001 -0.00036 -0.00015 -0.00051 -0.00713 D12 -1.92944 0.00000 -0.00059 -0.00017 -0.00076 -1.93020 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=-5.286536D-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 -2.826380 0.061966 -1.929966 4 17 0 -0.000943 1.610812 0.016077 5 35 0 -0.007530 -1.846647 0.006179 6 35 0 2.952165 0.056555 2.054116 7 17 0 2.811108 0.051910 -1.929265 8 17 0 -2.854675 0.050943 1.900694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620379 0.000000 3 Cl 5.033054 2.178290 0.000000 4 Cl 2.423318 2.413406 3.764187 0.000000 5 Br 2.601362 2.580821 3.916296 3.457480 0.000000 6 Br 2.337037 5.183745 7.018869 3.910264 4.071366 7 Cl 2.181720 4.999230 5.637497 3.757947 3.910906 8 Cl 5.038779 2.178861 3.830780 3.758824 3.911044 6 7 8 6 Br 0.000000 7 Cl 3.985881 0.000000 8 Cl 5.808869 6.838836 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 3.551031 1.403006 -0.407844 4 17 0 0.329287 0.063979 -1.820811 5 35 0 0.422569 0.223887 1.631709 6 35 0 -2.961216 -1.200269 -0.128349 7 17 0 -1.946186 2.649548 -0.317741 8 17 0 2.735163 -2.334787 -0.212570 --------------------------------------------------------------------- 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\Isomer4_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 -0.000008312 0.000013579 -0.000004475 4 17 -0.000150122 -0.000029865 0.000003477 5 35 0.000087312 0.000005661 0.000011272 6 35 0.000000675 0.000017688 0.000009368 7 17 -0.000010776 0.000018225 -0.000013703 8 17 -0.000009167 0.000016028 0.000004828 ------------------------------------------------------------------- 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=-5.61374970D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03526 0.00000 -2.25281 1.55688 -0.33933 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 4.41636 0.00001 -0.00005 0.00011 0.00005 4.41641 R4 4.12285 0.00001 0.00007 -0.00004 0.00003 4.12288 R5 4.11637 0.00001 0.00008 -0.00005 0.00003 4.11640 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 4.11745 0.00001 0.00002 -0.00006 -0.00004 4.11741 A1 1.51641 0.00000 0.00002 0.00004 0.00006 1.51647 A2 1.92757 -0.00002 -0.00005 -0.00011 -0.00015 1.92742 A3 1.90714 -0.00004 0.00034 -0.00008 0.00026 1.90740 A4 1.93642 0.00002 -0.00007 0.00008 0.00001 1.93643 A5 1.90919 0.00002 0.00001 0.00006 0.00007 1.90926 A6 2.15986 0.00002 -0.00018 0.00001 -0.00017 2.15969 A7 1.92022 -0.00002 0.00006 -0.00005 0.00001 1.92023 A8 1.92804 0.00003 -0.00055 -0.00004 -0.00059 1.92745 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 1.91580 -0.00002 0.00032 0.00001 0.00033 1.91612 A12 1.92381 0.00002 -0.00019 0.00003 -0.00016 1.92365 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 -1.94868 -0.00003 -0.00063 -0.00033 -0.00096 -1.94964 D3 1.90281 0.00001 -0.00066 -0.00016 -0.00082 1.90198 D4 0.00710 0.00000 0.00065 0.00022 0.00087 0.00797 D5 1.93941 -0.00002 0.00060 0.00013 0.00073 1.94014 D6 -1.90130 0.00005 0.00028 0.00029 0.00056 -1.90074 D7 -1.92812 -0.00002 0.00131 0.00028 0.00159 -1.92653 D8 0.00771 0.00000 0.00070 0.00024 0.00094 0.00865 D9 1.93861 0.00003 0.00051 0.00028 0.00079 1.93940 D10 1.92107 -0.00002 -0.00066 -0.00027 -0.00094 1.92013 D11 -0.00713 0.00000 -0.00065 -0.00022 -0.00087 -0.00800 D12 -1.93020 0.00001 -0.00096 -0.00024 -0.00119 -1.93139 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=-8.988671D-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 -2.824701 0.061814 -1.930702 4 17 0 -0.001200 1.610961 0.017422 5 35 0 -0.007424 -1.846546 0.007227 6 35 0 2.953324 0.056523 2.053306 7 17 0 2.810070 0.051701 -1.929850 8 17 0 -2.856040 0.050660 1.900276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620363 0.000000 3 Cl 5.031608 2.178307 0.000000 4 Cl 2.423566 2.413078 3.763935 0.000000 5 Br 2.601038 2.581296 3.915924 3.457528 0.000000 6 Br 2.337065 5.184499 7.018399 3.910283 4.071136 7 Cl 2.181733 4.998717 5.634780 3.758510 3.910739 8 Cl 5.039790 2.178839 3.831123 3.758962 3.911220 6 7 8 6 Br 0.000000 7 Cl 3.985734 0.000000 8 Cl 5.811383 6.839201 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 3.549487 1.404749 -0.407356 4 17 0 0.329427 0.062974 -1.820884 5 35 0 0.422294 0.222652 1.631706 6 35 0 -2.961819 -1.199699 -0.128646 7 17 0 -1.945320 2.649622 -0.317165 8 17 0 2.737131 -2.334191 -0.212670 --------------------------------------------------------------------- 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 138.8045880208 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\Isomer4_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 -0.000016102 0.000020963 0.000004012 4 17 -0.000128913 -0.000020793 -0.000003584 5 35 0.000064176 0.000020851 0.000009931 6 35 -0.000001402 0.000022297 0.000007481 7 17 -0.000018227 0.000026704 -0.000013998 8 17 -0.000011468 0.000022359 0.000000852 ------------------------------------------------------------------- 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=-6.23267512D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.51244 -7.43385 -0.71161 4.99072 -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 4.41641 0.00001 0.00016 -0.00013 0.00004 4.41645 R4 4.12288 0.00000 -0.00002 0.00006 0.00004 4.12292 R5 4.11640 0.00000 -0.00002 0.00007 0.00005 4.11645 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 4.11741 0.00001 -0.00012 0.00007 -0.00005 4.11736 A1 1.51647 0.00000 0.00013 0.00001 0.00014 1.51661 A2 1.92742 -0.00003 -0.00076 0.00005 -0.00071 1.92672 A3 1.90740 -0.00006 -0.00044 -0.00009 -0.00053 1.90687 A4 1.93643 0.00003 0.00055 0.00003 0.00058 1.93702 A5 1.90926 0.00002 0.00051 -0.00002 0.00048 1.90975 A6 2.15969 0.00003 0.00002 0.00002 0.00004 2.15973 A7 1.92023 -0.00002 -0.00034 0.00010 -0.00023 1.92000 A8 1.92745 0.00004 -0.00032 0.00004 -0.00027 1.92718 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 1.91612 -0.00003 0.00010 0.00007 0.00018 1.91630 A12 1.92365 0.00003 0.00025 -0.00002 0.00023 1.92388 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 -1.94964 -0.00003 -0.00228 -0.00016 -0.00243 -1.95208 D3 1.90198 0.00002 -0.00115 -0.00014 -0.00129 1.90069 D4 0.00797 0.00000 0.00157 0.00011 0.00168 0.00965 D5 1.94014 -0.00003 0.00086 0.00017 0.00103 1.94117 D6 -1.90074 0.00006 0.00196 0.00020 0.00216 -1.89858 D7 -1.92653 -0.00005 0.00210 0.00006 0.00216 -1.92437 D8 0.00865 0.00000 0.00171 0.00012 0.00182 0.01047 D9 1.93940 0.00004 0.00196 0.00010 0.00207 1.94146 D10 1.92013 -0.00002 -0.00199 0.00001 -0.00199 1.91814 D11 -0.00800 0.00000 -0.00158 -0.00011 -0.00169 -0.00970 D12 -1.93139 0.00002 -0.00170 -0.00018 -0.00188 -1.93327 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=-7.223332D-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 -2.821671 0.062284 -1.931962 4 17 0 -0.001455 1.610404 0.019952 5 35 0 -0.007027 -1.846999 0.009391 6 35 0 2.955562 0.057151 2.051965 7 17 0 2.807356 0.052237 -1.931087 8 17 0 -2.858638 0.050914 1.899072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620068 0.000000 3 Cl 5.029150 2.178331 0.000000 4 Cl 2.423977 2.412318 3.763012 0.000000 5 Br 2.600157 2.582003 3.916176 3.457423 0.000000 6 Br 2.337085 5.185809 7.017700 3.909683 4.071219 7 Cl 2.181754 4.996723 5.629036 3.758172 3.910666 8 Cl 5.041565 2.178814 3.831229 3.758536 3.912116 6 7 8 6 Br 0.000000 7 Cl 3.985811 0.000000 8 Cl 5.816213 6.839124 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 3.546874 1.407361 -0.407305 4 17 0 0.329449 0.061143 -1.820153 5 35 0 0.421688 0.220204 1.632378 6 35 0 -2.963218 -1.198354 -0.129702 7 17 0 -1.942545 2.650005 -0.316924 8 17 0 2.740615 -2.333064 -0.213714 --------------------------------------------------------------------- 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 138.8096736666 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\Isomer4_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 -0.000020832 0.000006835 0.000009518 4 17 -0.000093267 0.000004086 -0.000011057 5 35 0.000014028 0.000008681 0.000006286 6 35 0.000000555 0.000006531 0.000003417 7 17 -0.000017203 0.000012550 -0.000011544 8 17 -0.000009712 0.000007196 0.000000255 ------------------------------------------------------------------- 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=-3.19715866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87052 -1.52479 -0.42052 2.66207 -1.58729 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 4.41645 0.00000 -0.00006 0.00011 0.00005 4.41650 R4 4.12292 0.00000 0.00000 0.00003 0.00003 4.12294 R5 4.11645 0.00000 0.00000 0.00002 0.00002 4.11647 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 4.11736 0.00000 -0.00004 0.00003 0.00000 4.11736 A1 1.51661 -0.00001 0.00007 -0.00001 0.00006 1.51667 A2 1.92672 0.00000 -0.00037 0.00007 -0.00030 1.92641 A3 1.90687 -0.00004 -0.00043 -0.00012 -0.00054 1.90633 A4 1.93702 0.00001 0.00037 0.00002 0.00039 1.93740 A5 1.90975 0.00000 0.00027 -0.00005 0.00022 1.90997 A6 2.15973 0.00002 0.00007 0.00006 0.00013 2.15986 A7 1.92000 0.00001 -0.00011 0.00010 -0.00001 1.91999 A8 1.92718 0.00003 0.00000 0.00006 0.00006 1.92724 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 1.91630 -0.00001 0.00004 0.00004 0.00008 1.91638 A12 1.92388 0.00001 0.00018 -0.00004 0.00013 1.92402 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 -1.95208 -0.00001 -0.00130 -0.00008 -0.00139 -1.95346 D3 1.90069 0.00000 -0.00062 -0.00013 -0.00076 1.89993 D4 0.00965 0.00000 0.00084 0.00006 0.00090 0.01056 D5 1.94117 0.00000 0.00050 0.00013 0.00063 1.94180 D6 -1.89858 0.00004 0.00125 0.00019 0.00144 -1.89714 D7 -1.92437 -0.00004 0.00093 0.00000 0.00093 -1.92344 D8 0.01047 0.00000 0.00091 0.00007 0.00098 0.01145 D9 1.94146 0.00001 0.00110 0.00002 0.00111 1.94258 D10 1.91814 0.00001 -0.00097 0.00005 -0.00092 1.91722 D11 -0.00970 0.00000 -0.00085 -0.00006 -0.00091 -0.01060 D12 -1.93327 0.00001 -0.00090 -0.00010 -0.00099 -1.93426 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=-6.601532D-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 -2.820299 0.062550 -1.932584 4 17 0 -0.001515 1.610108 0.021253 5 35 0 -0.006743 -1.847251 0.010632 6 35 0 2.956958 0.057452 2.051349 7 17 0 2.805711 0.052644 -1.931763 8 17 0 -2.860106 0.051098 1.898240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619967 0.000000 3 Cl 5.028206 2.178340 0.000000 4 Cl 2.424292 2.411958 3.762706 0.000000 5 Br 2.599655 2.582364 3.916572 3.457380 0.000000 6 Br 2.337109 5.186727 7.017725 3.909552 4.071357 7 Cl 2.181767 4.995383 5.626019 3.757723 3.910550 8 Cl 5.042573 2.178812 3.831048 3.758342 3.912604 6 7 8 6 Br 0.000000 7 Cl 3.985986 0.000000 8 Cl 5.819082 6.838889 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 3.545826 1.408485 -0.407147 4 17 0 0.329457 0.060355 -1.819761 5 35 0 0.421296 0.218703 1.632770 6 35 0 -2.964223 -1.197490 -0.130354 7 17 0 -1.940680 2.650327 -0.316762 8 17 0 2.742488 -2.332431 -0.214459 --------------------------------------------------------------------- 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 138.8110828252 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\Isomer4_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 -0.000017169 -0.000002971 0.000008142 4 17 -0.000075084 0.000004817 -0.000012259 5 35 -0.000014097 -0.000001304 0.000003791 6 35 -0.000001675 -0.000003134 -0.000004277 7 17 -0.000011768 0.000001671 -0.000008476 8 17 -0.000005115 -0.000002482 0.000001996 ------------------------------------------------------------------- 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 0.000053100 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=-1.36902984D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.66591 -2.70311 2.17854 -2.25642 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 4.41650 0.00000 0.00005 -0.00014 -0.00009 4.41641 R4 4.12294 0.00000 0.00002 0.00001 0.00003 4.12297 R5 4.11647 0.00000 0.00000 0.00001 0.00001 4.11647 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 4.11736 0.00000 0.00003 0.00002 0.00005 4.11741 A1 1.51667 -0.00001 -0.00001 0.00000 -0.00001 1.51666 A2 1.92641 0.00002 0.00008 0.00006 0.00013 1.92655 A3 1.90633 -0.00002 -0.00038 -0.00007 -0.00045 1.90588 A4 1.93740 0.00000 0.00012 -0.00003 0.00009 1.93750 A5 1.90997 -0.00001 -0.00005 -0.00006 -0.00010 1.90986 A6 2.15986 0.00001 0.00017 0.00007 0.00024 2.16010 A7 1.91999 0.00002 0.00018 0.00008 0.00026 1.92025 A8 1.92724 0.00001 0.00021 0.00003 0.00024 1.92747 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 1.91638 0.00000 0.00004 0.00002 0.00006 1.91644 A12 1.92402 -0.00001 -0.00002 -0.00007 -0.00009 1.92393 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 -1.95346 0.00001 -0.00034 0.00001 -0.00032 -1.95379 D3 1.89993 -0.00001 -0.00028 -0.00008 -0.00036 1.89958 D4 0.01056 0.00000 0.00018 0.00001 0.00020 0.01075 D5 1.94180 0.00001 0.00027 0.00007 0.00035 1.94215 D6 -1.89714 0.00002 0.00060 0.00009 0.00069 -1.89645 D7 -1.92344 -0.00002 -0.00004 -0.00002 -0.00006 -1.92350 D8 0.01145 0.00000 0.00020 0.00002 0.00022 0.01167 D9 1.94258 -0.00001 0.00018 -0.00005 0.00013 1.94271 D10 1.91722 0.00002 0.00002 0.00008 0.00010 1.91731 D11 -0.01060 0.00000 -0.00019 -0.00001 -0.00020 -0.01080 D12 -1.93426 0.00000 -0.00022 -0.00003 -0.00025 -1.93451 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=-1.231414D-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 -2.820345 0.062521 -1.932677 4 17 0 -0.001424 1.610099 0.021445 5 35 0 -0.006565 -1.847243 0.011048 6 35 0 2.957467 0.057343 2.051356 7 17 0 2.805025 0.052829 -1.931937 8 17 0 -2.860448 0.051116 1.897817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.619979 0.000000 3 Cl 5.028527 2.178343 0.000000 4 Cl 2.424431 2.411859 3.762965 0.000000 5 Br 2.599524 2.582450 3.916966 3.457362 0.000000 6 Br 2.337061 5.187137 7.018237 3.909811 4.071338 7 Cl 2.181782 4.994614 5.625378 3.757252 3.910308 8 Cl 5.042778 2.178840 3.830722 3.758354 3.912583 6 7 8 6 Br 0.000000 7 Cl 3.986211 0.000000 8 Cl 5.819944 6.838465 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 3.546111 1.408351 -0.406723 4 17 0 0.329477 0.060543 -1.819729 5 35 0 0.421064 0.218006 1.632831 6 35 0 -2.964746 -1.197056 -0.130599 7 17 0 -1.939648 2.650603 -0.316533 8 17 0 2.742786 -2.332275 -0.214865 --------------------------------------------------------------------- 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 138.8108318056 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\Isomer4_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 -0.000006851 -0.000004266 0.000004017 4 17 -0.000071539 0.000001836 -0.000008793 5 35 -0.000022633 -0.000004498 0.000001548 6 35 0.000001851 -0.000002401 -0.000000333 7 17 -0.000003672 -0.000001441 -0.000002868 8 17 0.000000922 -0.000002563 0.000002500 ------------------------------------------------------------------- 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 4.41641 0.00000 -0.00007 0.00004 -0.00003 4.41637 R4 4.12297 0.00000 0.00002 0.00000 0.00002 4.12299 R5 4.11647 0.00000 0.00000 -0.00001 -0.00001 4.11646 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 4.11741 0.00000 0.00005 0.00000 0.00005 4.11746 A1 1.51666 -0.00001 -0.00002 -0.00001 -0.00003 1.51663 A2 1.92655 0.00001 0.00022 0.00002 0.00024 1.92679 A3 1.90588 0.00000 -0.00029 -0.00002 -0.00031 1.90557 A4 1.93750 0.00000 -0.00001 0.00000 0.00000 1.93749 A5 1.90986 0.00000 -0.00017 0.00000 -0.00016 1.90970 A6 2.16010 0.00000 0.00019 0.00000 0.00018 2.16029 A7 1.92025 0.00001 0.00028 0.00001 0.00029 1.92054 A8 1.92747 0.00000 0.00017 0.00001 0.00018 1.92766 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 1.91644 0.00000 0.00008 -0.00003 0.00005 1.91649 A12 1.92393 -0.00001 -0.00014 -0.00003 -0.00017 1.92376 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 -1.95379 0.00001 -0.00006 0.00002 -0.00004 -1.95382 D3 1.89958 -0.00001 -0.00025 0.00001 -0.00024 1.89934 D4 0.01075 0.00000 0.00005 -0.00001 0.00003 0.01079 D5 1.94215 0.00001 0.00027 0.00000 0.00028 1.94243 D6 -1.89645 0.00001 0.00037 0.00001 0.00038 -1.89607 D7 -1.92350 -0.00001 -0.00016 -0.00003 -0.00019 -1.92369 D8 0.01167 0.00000 0.00005 -0.00002 0.00004 0.01170 D9 1.94271 -0.00001 -0.00010 -0.00005 -0.00015 1.94256 D10 1.91731 0.00002 0.00027 0.00002 0.00029 1.91760 D11 -0.01080 0.00000 -0.00005 0.00001 -0.00003 -0.01084 D12 -1.93451 0.00000 -0.00012 0.00005 -0.00007 -1.93459 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=-1.440023D-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 -2.820662 0.062393 -1.932679 4 17 0 -0.001358 1.610192 0.021382 5 35 0 -0.006462 -1.847159 0.011235 6 35 0 2.957771 0.057123 2.051489 7 17 0 2.804685 0.052899 -1.931969 8 17 0 -2.860498 0.051055 1.897571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620059 0.000000 3 Cl 5.029051 2.178339 0.000000 4 Cl 2.424541 2.411825 3.763311 0.000000 5 Br 2.599520 2.582505 3.917258 3.457369 0.000000 6 Br 2.337044 5.187476 7.018825 3.910218 4.071315 7 Cl 2.181792 4.994161 5.625356 3.756943 3.910091 8 Cl 5.042790 2.178864 3.830473 3.758414 3.912416 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 5.820308 6.838105 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 3.546628 1.408021 -0.406247 4 17 0 0.329549 0.060906 -1.819821 5 35 0 0.420922 0.217556 1.632788 6 35 0 -2.965137 -1.196763 -0.130705 7 17 0 -1.938986 2.650829 -0.316270 8 17 0 2.742709 -2.332261 -0.215114 --------------------------------------------------------------------- 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 138.8094380406 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\Isomer4_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 0.000001639 -0.000002059 -0.000000144 4 17 -0.000068522 -0.000002511 -0.000005206 5 35 -0.000024875 -0.000000585 -0.000000479 6 35 0.000000976 0.000001715 -0.000001562 7 17 0.000002915 -0.000000774 0.000001418 8 17 0.000004659 0.000000887 0.000002578 ------------------------------------------------------------------- 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 4.41637 0.00000 -0.00001 -0.00001 -0.00002 4.41635 R4 4.12299 0.00000 0.00000 0.00000 0.00000 4.12299 R5 4.11646 0.00000 0.00000 0.00000 0.00000 4.11646 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 4.11746 0.00000 0.00001 0.00000 0.00001 4.11747 A1 1.51663 -0.00001 -0.00001 0.00000 -0.00001 1.51662 A2 1.92679 0.00000 0.00004 0.00002 0.00006 1.92685 A3 1.90557 0.00000 -0.00004 -0.00001 -0.00005 1.90552 A4 1.93749 0.00000 -0.00001 0.00001 0.00000 1.93749 A5 1.90970 0.00000 -0.00003 0.00001 -0.00002 1.90968 A6 2.16029 -0.00001 0.00002 -0.00002 0.00001 2.16030 A7 1.92054 0.00000 0.00004 0.00000 0.00005 1.92058 A8 1.92766 0.00000 0.00002 0.00001 0.00003 1.92769 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 1.91649 -0.00001 0.00001 -0.00002 -0.00001 1.91648 A12 1.92376 -0.00001 -0.00003 -0.00002 -0.00005 1.92371 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 -1.95382 0.00000 0.00000 0.00001 0.00001 -1.95381 D3 1.89934 0.00000 -0.00004 0.00003 -0.00001 1.89933 D4 0.01079 0.00000 0.00000 -0.00002 -0.00001 0.01077 D5 1.94243 0.00000 0.00004 0.00000 0.00004 1.94247 D6 -1.89607 0.00000 0.00004 0.00000 0.00004 -1.89603 D7 -1.92369 0.00000 -0.00002 -0.00003 -0.00006 -1.92375 D8 0.01170 0.00000 0.00000 -0.00002 -0.00002 0.01169 D9 1.94256 0.00000 -0.00003 -0.00004 -0.00007 1.94249 D10 1.91760 0.00000 0.00005 0.00002 0.00007 1.91767 D11 -0.01084 0.00000 0.00000 0.00002 0.00001 -0.01082 D12 -1.93459 0.00000 -0.00001 0.00004 0.00003 -1.93456 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 -2.820741 0.062368 -1.932678 4 17 0 -0.001371 1.610208 0.021334 5 35 0 -0.006463 -1.847146 0.011244 6 35 0 2.957793 0.057078 2.051515 7 17 0 2.804673 0.052918 -1.931943 8 17 0 -2.860437 0.051049 1.897561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620064 0.000000 3 Cl 5.029151 2.178337 0.000000 4 Cl 2.424565 2.411806 3.763352 0.000000 5 Br 2.599527 2.582506 3.917300 3.457372 0.000000 6 Br 2.337034 5.187517 7.018923 3.910306 4.071313 7 Cl 2.181794 4.994113 5.625421 3.756904 3.910077 8 Cl 5.042725 2.178869 3.830461 3.758385 3.912352 6 7 8 6 Br 0.000000 7 Cl 3.986402 0.000000 8 Cl 5.820269 6.838024 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 3.546739 1.407946 -0.406164 4 17 0 0.329587 0.060998 -1.819840 5 35 0 0.420916 0.217493 1.632781 6 35 0 -2.965185 -1.196714 -0.130717 7 17 0 -1.938920 2.650853 -0.316228 8 17 0 2.742607 -2.332284 -0.215161 --------------------------------------------------------------------- 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 138.8093554861 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\Isomer4_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 0.000002524 -0.000001737 -0.000000596 4 17 -0.000065929 -0.000002657 -0.000004657 5 35 -0.000023949 0.000000104 -0.000001151 6 35 0.000001104 0.000002622 -0.000000137 7 17 0.000003384 -0.000000681 0.000001937 8 17 0.000004405 0.000001474 0.000002059 ------------------------------------------------------------------- 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: 9.59573 -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 4.41635 0.00000 -0.00008 0.00007 -0.00001 4.41634 R4 4.12299 0.00000 0.00002 -0.00001 0.00001 4.12300 R5 4.11646 0.00000 -0.00002 -0.00001 -0.00003 4.11643 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 4.11747 0.00000 0.00003 0.00000 0.00003 4.11749 A1 1.51662 -0.00001 -0.00005 -0.00002 -0.00007 1.51655 A2 1.92685 0.00000 0.00022 -0.00001 0.00021 1.92706 A3 1.90552 0.00000 -0.00010 -0.00002 -0.00011 1.90541 A4 1.93749 0.00000 0.00003 0.00001 0.00004 1.93753 A5 1.90968 0.00001 0.00006 0.00001 0.00007 1.90975 A6 2.16030 -0.00001 -0.00013 0.00001 -0.00012 2.16018 A7 1.92058 0.00000 0.00009 -0.00001 0.00008 1.92067 A8 1.92769 0.00000 0.00006 0.00002 0.00008 1.92777 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 1.91648 -0.00001 -0.00015 -0.00002 -0.00016 1.91631 A12 1.92371 0.00000 -0.00027 0.00001 -0.00026 1.92345 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 -1.95381 0.00000 0.00003 0.00009 0.00011 -1.95370 D3 1.89933 0.00000 0.00010 0.00009 0.00019 1.89952 D4 0.01077 0.00000 -0.00006 -0.00008 -0.00014 0.01063 D5 1.94247 0.00000 0.00016 -0.00009 0.00007 1.94254 D6 -1.89603 0.00000 0.00005 -0.00005 0.00000 -1.89603 D7 -1.92375 0.00000 -0.00016 -0.00011 -0.00027 -1.92402 D8 0.01169 0.00000 -0.00007 -0.00008 -0.00015 0.01154 D9 1.94249 0.00000 -0.00034 -0.00007 -0.00041 1.94208 D10 1.91767 0.00000 0.00019 0.00007 0.00027 1.91794 D11 -0.01082 0.00000 0.00006 0.00008 0.00014 -0.01068 D12 -1.93456 0.00000 0.00021 0.00009 0.00031 -1.93425 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=-7.870443D-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 -2.821062 0.062301 -1.932692 4 17 0 -0.001581 1.610224 0.021006 5 35 0 -0.006585 -1.847136 0.011153 6 35 0 2.957736 0.056939 2.051633 7 17 0 2.804883 0.053034 -1.931706 8 17 0 -2.859878 0.051072 1.897713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620048 0.000000 3 Cl 5.029461 2.178323 0.000000 4 Cl 2.424715 2.411634 3.763306 0.000000 5 Br 2.599566 2.582470 3.917367 3.457378 0.000000 6 Br 2.337026 5.187601 7.019215 3.910716 4.071395 7 Cl 2.181799 4.994164 5.625953 3.756883 3.910204 8 Cl 5.042187 2.178883 3.830618 3.758037 3.911980 6 7 8 6 Br 0.000000 7 Cl 3.986272 0.000000 8 Cl 5.819653 6.837688 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 3.547165 1.407633 -0.405945 4 17 0 0.329882 0.061398 -1.819880 5 35 0 0.421030 0.217396 1.632774 6 35 0 -2.965267 -1.196567 -0.130733 7 17 0 -1.938970 2.650860 -0.316162 8 17 0 2.741818 -2.332516 -0.215328 --------------------------------------------------------------------- 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 138.8096808771 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\Isomer4_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 0.000000425 -0.000002001 -0.000001189 4 17 -0.000041340 -0.000000364 -0.000003305 5 35 -0.000012741 0.000000416 -0.000004701 6 35 -0.000003707 0.000005121 0.000001681 7 17 0.000001380 -0.000001462 0.000001303 8 17 -0.000002478 0.000002196 -0.000001790 ------------------------------------------------------------------- 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 -1.34037 0.58417 0.27595 -0.10447 Iteration 1 RMS(Cart)= 0.00016432 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 4.41634 0.00000 0.00000 -0.00001 -0.00001 4.41633 R4 4.12300 0.00000 0.00000 0.00000 0.00000 4.12300 R5 4.11643 0.00000 -0.00001 0.00001 0.00000 4.11643 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 4.11749 0.00000 0.00001 0.00000 0.00001 4.11750 A1 1.51655 -0.00001 -0.00003 -0.00001 -0.00004 1.51651 A2 1.92706 -0.00001 0.00006 -0.00002 0.00003 1.92709 A3 1.90541 0.00000 -0.00003 0.00001 -0.00002 1.90539 A4 1.93753 0.00000 0.00003 0.00000 0.00003 1.93757 A5 1.90975 0.00000 0.00007 0.00000 0.00007 1.90982 A6 2.16018 0.00000 -0.00008 0.00001 -0.00007 2.16011 A7 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A8 1.92777 0.00000 0.00002 -0.00001 0.00001 1.92778 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 1.91631 0.00000 -0.00009 0.00002 -0.00007 1.91624 A12 1.92345 0.00001 -0.00009 0.00002 -0.00008 1.92337 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 -1.95370 0.00000 0.00003 0.00005 0.00008 -1.95362 D3 1.89952 0.00000 0.00012 0.00005 0.00017 1.89969 D4 0.01063 0.00000 -0.00006 -0.00004 -0.00010 0.01053 D5 1.94254 -0.00001 0.00000 -0.00007 -0.00008 1.94246 D6 -1.89603 0.00000 -0.00002 -0.00005 -0.00007 -1.89610 D7 -1.92402 0.00000 -0.00009 -0.00004 -0.00013 -1.92415 D8 0.01154 0.00000 -0.00006 -0.00005 -0.00011 0.01143 D9 1.94208 0.00001 -0.00015 -0.00002 -0.00018 1.94190 D10 1.91794 0.00000 0.00006 0.00005 0.00011 1.91805 D11 -0.01068 0.00000 0.00006 0.00004 0.00010 -0.01059 D12 -1.93425 0.00000 0.00014 0.00002 0.00016 -1.93409 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=-4.670558D-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 -2.821197 0.062299 -1.932663 4 17 0 -0.001699 1.610209 0.020829 5 35 0 -0.006660 -1.847163 0.011040 6 35 0 2.957615 0.056934 2.051686 7 17 0 2.805078 0.053089 -1.931583 8 17 0 -2.859595 0.051102 1.897834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620028 0.000000 3 Cl 5.029555 2.178320 0.000000 4 Cl 2.424805 2.411531 3.763207 0.000000 5 Br 2.599589 2.582445 3.917352 3.457389 0.000000 6 Br 2.337020 5.187532 7.019241 3.910829 4.071456 7 Cl 2.181798 4.994284 5.626283 3.756931 3.910322 8 Cl 5.041945 2.178887 3.830706 3.757862 3.911858 6 7 8 6 Br 0.000000 7 Cl 3.986191 0.000000 8 Cl 5.819247 6.837614 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 3.547297 1.407501 -0.405962 4 17 0 0.330013 0.061523 -1.819877 5 35 0 0.421114 0.217493 1.632790 6 35 0 -2.965207 -1.196589 -0.130716 7 17 0 -1.939157 2.650816 -0.316229 8 17 0 2.741447 -2.332629 -0.215336 --------------------------------------------------------------------- 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 138.8099471386 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\Isomer4_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 -0.000001437 -0.000002865 -0.000000661 4 17 -0.000027051 0.000000271 -0.000002941 5 35 -0.000005855 0.000000603 -0.000005621 6 35 -0.000005089 0.000005056 0.000003521 7 17 -0.000000605 -0.000002469 0.000000544 8 17 -0.000005475 0.000001545 -0.000003440 ------------------------------------------------------------------- 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: 3.57692 -3.44794 0.04620 1.15577 -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 4.41633 0.00000 -0.00001 0.00002 0.00001 4.41634 R4 4.12300 0.00000 -0.00001 -0.00001 -0.00002 4.12298 R5 4.11643 0.00000 0.00001 0.00000 0.00001 4.11644 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 4.11750 0.00000 0.00001 0.00000 0.00000 4.11750 A1 1.51651 0.00000 -0.00004 -0.00002 -0.00006 1.51646 A2 1.92709 -0.00001 -0.00007 -0.00001 -0.00008 1.92701 A3 1.90539 0.00000 -0.00002 0.00004 0.00003 1.90542 A4 1.93757 0.00000 0.00005 -0.00004 0.00001 1.93758 A5 1.90982 0.00000 0.00009 -0.00002 0.00006 1.90989 A6 2.16011 0.00001 -0.00002 0.00004 0.00001 2.16012 A7 1.92066 0.00000 -0.00004 0.00001 -0.00003 1.92063 A8 1.92778 0.00000 -0.00002 -0.00003 -0.00005 1.92773 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 1.91624 0.00001 -0.00001 0.00003 0.00002 1.91626 A12 1.92337 0.00001 0.00001 0.00000 0.00001 1.92338 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 -1.95362 0.00001 0.00009 0.00014 0.00022 -1.95339 D3 1.89969 0.00000 0.00020 0.00006 0.00026 1.89994 D4 0.01053 0.00000 -0.00011 -0.00008 -0.00019 0.01034 D5 1.94246 -0.00001 -0.00020 -0.00011 -0.00030 1.94216 D6 -1.89610 0.00000 -0.00009 -0.00011 -0.00020 -1.89630 D7 -1.92415 0.00000 -0.00012 -0.00006 -0.00017 -1.92433 D8 0.01143 0.00000 -0.00012 -0.00009 -0.00021 0.01122 D9 1.94190 0.00001 -0.00009 -0.00008 -0.00017 1.94173 D10 1.91805 0.00000 0.00009 0.00009 0.00018 1.91823 D11 -0.01059 0.00000 0.00011 0.00008 0.00019 -0.01039 D12 -1.93409 -0.00001 0.00010 0.00005 0.00015 -1.93394 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=-2.091702D-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 -2.821402 0.062304 -1.932509 4 17 0 -0.001785 1.610186 0.020576 5 35 0 -0.006725 -1.847180 0.010763 6 35 0 2.957284 0.056994 2.051824 7 17 0 2.805415 0.053091 -1.931482 8 17 0 -2.859316 0.051116 1.898003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620020 0.000000 3 Cl 5.029688 2.178327 0.000000 4 Cl 2.424918 2.411405 3.763072 0.000000 5 Br 2.599623 2.582398 3.917249 3.457383 0.000000 6 Br 2.337024 5.187235 7.019127 3.910814 4.071506 7 Cl 2.181789 4.994533 5.626824 3.757053 3.910431 8 Cl 5.041804 2.178890 3.830716 3.757780 3.911838 6 7 8 6 Br 0.000000 7 Cl 3.986202 0.000000 8 Cl 5.818637 6.837700 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 3.547405 1.407275 -0.406130 4 17 0 0.330085 0.061577 -1.819870 5 35 0 0.421210 0.217901 1.632775 6 35 0 -2.964960 -1.196825 -0.130620 7 17 0 -1.939568 2.650752 -0.316441 8 17 0 2.741095 -2.332748 -0.215143 --------------------------------------------------------------------- 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 138.8101634159 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\Isomer4_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 -0.000002822 -0.000003283 0.000000056 4 17 -0.000011362 0.000001639 -0.000002248 5 35 0.000003112 -0.000000846 -0.000004269 6 35 -0.000005259 0.000004014 0.000002271 7 17 -0.000001472 -0.000003014 -0.000000195 8 17 -0.000005838 0.000000898 -0.000003252 ------------------------------------------------------------------- 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= 4.80D+01 Trust test= 4.80D+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: 3.31133 -3.10889 0.04920 2.96813 -2.21978 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 4.41634 0.00000 0.00000 0.00000 0.00000 4.41633 R4 4.12298 0.00000 -0.00004 0.00000 -0.00004 4.12294 R5 4.11644 0.00000 0.00004 0.00000 0.00004 4.11648 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 4.11750 0.00000 0.00000 0.00000 0.00000 4.11750 A1 1.51646 0.00000 -0.00008 0.00001 -0.00007 1.51639 A2 1.92701 -0.00001 -0.00025 -0.00001 -0.00026 1.92675 A3 1.90542 0.00000 0.00006 0.00003 0.00009 1.90551 A4 1.93758 0.00000 -0.00003 -0.00001 -0.00004 1.93754 A5 1.90989 0.00000 0.00001 0.00000 0.00000 1.90989 A6 2.16012 0.00001 0.00020 -0.00001 0.00019 2.16031 A7 1.92063 0.00000 -0.00002 0.00001 -0.00001 1.92062 A8 1.92773 0.00000 -0.00011 -0.00002 -0.00013 1.92759 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 1.91626 0.00001 0.00019 0.00001 0.00020 1.91646 A12 1.92338 0.00001 0.00018 -0.00001 0.00017 1.92355 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 -1.95339 0.00001 0.00039 0.00000 0.00039 -1.95300 D3 1.89994 0.00000 0.00030 -0.00001 0.00028 1.90023 D4 0.01034 0.00000 -0.00029 0.00001 -0.00028 0.01006 D5 1.94216 -0.00001 -0.00059 0.00000 -0.00059 1.94157 D6 -1.89630 0.00000 -0.00033 -0.00003 -0.00035 -1.89665 D7 -1.92433 0.00000 -0.00022 0.00003 -0.00018 -1.92451 D8 0.01122 0.00000 -0.00031 0.00001 -0.00030 0.01092 D9 1.94173 0.00001 -0.00009 0.00001 -0.00008 1.94165 D10 1.91823 0.00000 0.00028 0.00000 0.00028 1.91851 D11 -0.01039 0.00000 0.00029 -0.00001 0.00028 -0.01011 D12 -1.93394 -0.00001 0.00005 -0.00002 0.00003 -1.93391 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=-1.995748D-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 -2.821685 0.062306 -1.932167 4 17 0 -0.001774 1.610193 0.020292 5 35 0 -0.006717 -1.847182 0.010303 6 35 0 2.956708 0.057140 2.052056 7 17 0 2.805870 0.052977 -1.931467 8 17 0 -2.859194 0.051076 1.898165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620046 0.000000 3 Cl 5.029889 2.178350 0.000000 4 Cl 2.425065 2.411282 3.762971 0.000000 5 Br 2.599677 2.582366 3.917062 3.457392 0.000000 6 Br 2.337023 5.186628 7.018824 3.910582 4.071497 7 Cl 2.181768 4.994897 5.627563 3.757280 3.910463 8 Cl 5.041948 2.178890 3.830532 3.757939 3.912036 6 7 8 6 Br 0.000000 7 Cl 3.986380 0.000000 8 Cl 5.817941 6.838058 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 3.547457 1.406955 -0.406487 4 17 0 0.330020 0.061469 -1.819893 5 35 0 0.421258 0.218717 1.632716 6 35 0 -2.964470 -1.197365 -0.130419 7 17 0 -1.940220 2.650672 -0.316833 8 17 0 2.740977 -2.332799 -0.214631 --------------------------------------------------------------------- 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 138.8097284927 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\Isomer4_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 -0.000001181 -0.000002226 0.000000667 4 17 0.000001877 0.000000322 -0.000001328 5 35 0.000011116 0.000000556 0.000000653 6 35 -0.000000486 0.000002271 0.000000149 7 17 0.000000178 -0.000001864 -0.000000123 8 17 0.000000170 0.000001038 0.000000453 ------------------------------------------------------------------- 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= -5.68D-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 0.01002 -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 4.41633 0.00000 0.00000 0.00000 0.00000 4.41633 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11648 0.00000 0.00000 0.00000 0.00000 4.11649 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 4.11750 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51639 0.00000 0.00000 0.00000 0.00000 1.51638 A2 1.92675 0.00000 -0.00001 0.00000 -0.00002 1.92673 A3 1.90551 0.00000 0.00000 0.00001 0.00002 1.90552 A4 1.93754 0.00000 -0.00001 0.00000 -0.00001 1.93753 A5 1.90989 0.00000 -0.00001 0.00000 -0.00001 1.90988 A6 2.16031 0.00000 0.00002 0.00000 0.00001 2.16032 A7 1.92062 0.00000 0.00000 0.00000 0.00001 1.92063 A8 1.92759 0.00000 -0.00001 0.00000 0.00000 1.92759 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 1.91646 0.00000 0.00002 0.00000 0.00001 1.91647 A12 1.92355 0.00000 0.00001 0.00000 0.00001 1.92356 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 -1.95300 0.00000 0.00002 0.00001 0.00003 -1.95297 D3 1.90023 0.00000 0.00000 0.00000 0.00001 1.90024 D4 0.01006 0.00000 -0.00001 0.00000 -0.00002 0.01005 D5 1.94157 0.00000 -0.00003 -0.00001 -0.00004 1.94154 D6 -1.89665 0.00000 -0.00002 -0.00002 -0.00003 -1.89669 D7 -1.92451 0.00000 -0.00001 -0.00001 -0.00001 -1.92453 D8 0.01092 0.00000 -0.00001 0.00000 -0.00002 0.01090 D9 1.94165 0.00000 0.00000 -0.00001 -0.00001 1.94165 D10 1.91851 0.00000 0.00002 0.00001 0.00002 1.91853 D11 -0.01011 0.00000 0.00001 0.00000 0.00002 -0.01010 D12 -1.93391 0.00000 -0.00001 0.00001 0.00000 -1.93391 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=-1.494262D-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 -2.821720 0.062305 -1.932140 4 17 0 -0.001769 1.610196 0.020277 5 35 0 -0.006707 -1.847171 0.010270 6 35 0 2.956668 0.057147 2.052074 7 17 0 2.805908 0.052956 -1.931466 8 17 0 -2.859189 0.051067 1.898173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620054 0.000000 3 Cl 5.029917 2.178351 0.000000 4 Cl 2.425070 2.411280 3.762980 0.000000 5 Br 2.599674 2.582366 3.917059 3.457385 0.000000 6 Br 2.337023 5.186591 7.018814 3.910563 4.071484 7 Cl 2.181767 4.994930 5.627635 3.757306 3.910450 8 Cl 5.041963 2.178890 3.830514 3.757956 3.912051 6 7 8 6 Br 0.000000 7 Cl 3.986394 0.000000 8 Cl 5.817896 6.838089 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 3.547475 1.406927 -0.406509 4 17 0 0.330014 0.061453 -1.819896 5 35 0 0.421250 0.218782 1.632702 6 35 0 -2.964434 -1.197406 -0.130402 7 17 0 -1.940270 2.650666 -0.316857 8 17 0 2.740977 -2.332800 -0.214578 --------------------------------------------------------------------- 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 138.8096535455 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\Isomer4_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 -0.000000763 -0.000002074 0.000000679 4 17 0.000002062 0.000000489 -0.000001556 5 35 0.000010752 0.000000006 0.000000877 6 35 -0.000000089 0.000002355 -0.000000101 7 17 0.000000273 -0.000001446 -0.000000065 8 17 0.000000737 0.000001118 0.000000647 ------------------------------------------------------------------- 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= 2.73D-10 DEPred=-1.49D-10 R=-1.83D+00 Trust test=-1.83D+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: 3.15570 -2.12952 -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 4.41633 0.00000 0.00000 0.00001 0.00000 4.41634 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11649 0.00000 0.00000 0.00000 0.00000 4.11649 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51638 0.00000 -0.00001 0.00001 0.00000 1.51638 A2 1.92673 0.00000 -0.00002 -0.00001 -0.00003 1.92671 A3 1.90552 0.00000 0.00003 0.00000 0.00003 1.90556 A4 1.93753 0.00000 -0.00001 0.00000 -0.00001 1.93752 A5 1.90988 0.00000 -0.00001 0.00000 -0.00001 1.90987 A6 2.16032 0.00000 0.00001 0.00000 0.00002 2.16034 A7 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A8 1.92759 0.00000 0.00000 0.00001 0.00001 1.92760 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 1.91647 0.00000 0.00001 -0.00001 0.00000 1.91648 A12 1.92356 0.00000 0.00001 0.00000 0.00001 1.92357 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 -1.95297 0.00000 0.00004 0.00001 0.00005 -1.95292 D3 1.90024 0.00000 0.00001 0.00001 0.00002 1.90026 D4 0.01005 0.00000 -0.00002 -0.00001 -0.00003 0.01002 D5 1.94154 0.00000 -0.00004 -0.00002 -0.00006 1.94147 D6 -1.89669 0.00000 -0.00005 -0.00002 -0.00006 -1.89675 D7 -1.92453 0.00000 -0.00002 -0.00002 -0.00005 -1.92457 D8 0.01090 0.00000 -0.00002 -0.00001 -0.00003 0.01087 D9 1.94165 0.00000 -0.00002 -0.00001 -0.00003 1.94162 D10 1.91853 0.00000 0.00004 0.00001 0.00005 1.91858 D11 -0.01010 0.00000 0.00002 0.00001 0.00003 -0.01007 D12 -1.93391 0.00000 0.00001 0.00002 0.00003 -1.93388 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=-2.985927D-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 -2.821808 0.062313 -1.932093 4 17 0 -0.001766 1.610203 0.020242 5 35 0 -0.006678 -1.847160 0.010203 6 35 0 2.956582 0.057162 2.052113 7 17 0 2.805985 0.052914 -1.931452 8 17 0 -2.859145 0.051054 1.898195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620063 0.000000 3 Cl 5.029987 2.178352 0.000000 4 Cl 2.425078 2.411278 3.763005 0.000000 5 Br 2.599662 2.582378 3.917085 3.457381 0.000000 6 Br 2.337025 5.186523 7.018812 3.910532 4.071456 7 Cl 2.181765 4.994989 5.627801 3.757356 3.910420 8 Cl 5.041951 2.178891 3.830487 3.757961 3.912071 6 7 8 6 Br 0.000000 7 Cl 3.986414 0.000000 8 Cl 5.817766 6.838121 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 3.547542 1.406851 -0.406558 4 17 0 0.330015 0.061421 -1.819904 5 35 0 0.421226 0.218912 1.632684 6 35 0 -2.964365 -1.197474 -0.130375 7 17 0 -1.940358 2.650656 -0.316911 8 17 0 2.740925 -2.332815 -0.214472 --------------------------------------------------------------------- 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 138.8095044159 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\Isomer4_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 0.000000057 -0.000002065 0.000000435 4 17 0.000002416 0.000000277 -0.000002422 5 35 0.000008927 -0.000000008 0.000000861 6 35 0.000000547 0.000002567 -0.000000517 7 17 0.000000352 -0.000000600 -0.000000066 8 17 0.000001345 0.000001030 0.000000776 ------------------------------------------------------------------- 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= 4.41D-10 DEPred=-2.99D-10 R=-1.48D+00 Trust test=-1.48D+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 -3.57099 1.38242 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 4.41634 0.00000 0.00001 0.00000 0.00000 4.41634 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11649 0.00000 0.00000 0.00000 -0.00001 4.11648 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51638 0.00000 0.00001 0.00000 0.00001 1.51639 A2 1.92671 0.00000 -0.00002 -0.00001 -0.00003 1.92668 A3 1.90556 0.00000 0.00004 0.00000 0.00004 1.90560 A4 1.93752 0.00000 -0.00001 0.00001 -0.00001 1.93751 A5 1.90987 0.00000 -0.00001 0.00000 -0.00001 1.90986 A6 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A7 1.92065 0.00000 0.00003 0.00000 0.00003 1.92067 A8 1.92760 0.00000 0.00004 0.00000 0.00003 1.92764 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 1.91648 0.00000 -0.00003 0.00000 -0.00003 1.91644 A12 1.92357 0.00000 -0.00002 0.00000 -0.00002 1.92355 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 -1.95292 0.00000 0.00005 0.00002 0.00007 -1.95286 D3 1.90026 0.00000 0.00003 0.00003 0.00006 1.90031 D4 0.01002 0.00000 -0.00003 -0.00002 -0.00006 0.00996 D5 1.94147 0.00000 -0.00005 -0.00003 -0.00008 1.94139 D6 -1.89675 0.00000 -0.00008 -0.00002 -0.00010 -1.89685 D7 -1.92457 0.00000 -0.00008 -0.00002 -0.00010 -1.92467 D8 0.01087 0.00000 -0.00004 -0.00002 -0.00006 0.01081 D9 1.94162 0.00000 -0.00006 -0.00002 -0.00009 1.94153 D10 1.91858 0.00000 0.00007 0.00002 0.00008 1.91867 D11 -0.01007 0.00000 0.00003 0.00002 0.00006 -0.01001 D12 -1.93388 0.00000 0.00007 0.00002 0.00010 -1.93379 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=-2.204848D-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 -2.821963 0.062335 -1.932036 4 17 0 -0.001774 1.610202 0.020162 5 35 0 -0.006643 -1.847158 0.010095 6 35 0 2.956446 0.057188 2.052176 7 17 0 2.806116 0.052871 -1.931400 8 17 0 -2.859005 0.051048 1.898251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620066 0.000000 3 Cl 5.030101 2.178349 0.000000 4 Cl 2.425081 2.411276 3.763036 0.000000 5 Br 2.599637 2.582401 3.917150 3.457379 0.000000 6 Br 2.337027 5.186438 7.018830 3.910499 4.071428 7 Cl 2.181764 4.995083 5.628087 3.757408 3.910387 8 Cl 5.041846 2.178894 3.830483 3.757918 3.912069 6 7 8 6 Br 0.000000 7 Cl 3.986414 0.000000 8 Cl 5.817490 6.838115 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 3.547681 1.406708 -0.406640 4 17 0 0.330033 0.061401 -1.819906 5 35 0 0.421203 0.219103 1.632670 6 35 0 -2.964267 -1.197550 -0.130342 7 17 0 -1.940485 2.650635 -0.316999 8 17 0 2.740746 -2.332874 -0.214333 --------------------------------------------------------------------- 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 138.8094445664 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\Isomer4_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 0.000000704 -0.000002488 0.000000003 4 17 0.000002659 0.000000286 -0.000003849 5 35 0.000005690 -0.000000119 0.000000331 6 35 0.000000925 0.000002693 -0.000000767 7 17 0.000000070 0.000000197 -0.000000248 8 17 0.000001055 0.000000554 0.000000354 ------------------------------------------------------------------- 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= 4.52D-10 DEPred=-2.20D-10 R=-2.05D+00 Trust test=-2.05D+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: 2.25001 -2.20757 1.19866 -0.20449 -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 4.41634 0.00000 0.00000 0.00000 0.00000 4.41635 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11648 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51639 0.00000 0.00001 0.00000 0.00001 1.51640 A2 1.92668 0.00000 -0.00002 0.00000 -0.00002 1.92666 A3 1.90560 0.00000 0.00002 -0.00001 0.00002 1.90561 A4 1.93751 0.00000 0.00000 0.00001 0.00001 1.93752 A5 1.90986 0.00000 0.00000 0.00000 0.00000 1.90986 A6 2.16034 0.00000 -0.00001 0.00000 -0.00001 2.16033 A7 1.92067 0.00000 0.00001 0.00000 0.00002 1.92069 A8 1.92764 0.00000 0.00003 -0.00001 0.00002 1.92766 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 1.91644 0.00000 -0.00003 0.00001 -0.00003 1.91642 A12 1.92355 0.00000 -0.00002 0.00000 -0.00002 1.92353 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 -1.95286 0.00000 0.00006 0.00000 0.00006 -1.95280 D3 1.90031 0.00000 0.00006 0.00002 0.00008 1.90040 D4 0.00996 0.00000 -0.00005 -0.00001 -0.00007 0.00989 D5 1.94139 0.00000 -0.00007 -0.00001 -0.00009 1.94131 D6 -1.89685 0.00000 -0.00008 -0.00001 -0.00009 -1.89694 D7 -1.92467 0.00000 -0.00009 -0.00001 -0.00009 -1.92476 D8 0.01081 0.00000 -0.00006 -0.00001 -0.00007 0.01073 D9 1.94153 0.00000 -0.00008 -0.00002 -0.00010 1.94143 D10 1.91867 0.00000 0.00007 0.00002 0.00009 1.91875 D11 -0.01001 0.00000 0.00005 0.00001 0.00007 -0.00994 D12 -1.93379 0.00000 0.00009 0.00001 0.00010 -1.93369 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 -2.822106 0.062349 -1.931983 4 17 0 -0.001780 1.610200 0.020066 5 35 0 -0.006623 -1.847163 0.009983 6 35 0 2.956317 0.057214 2.052236 7 17 0 2.806242 0.052849 -1.931338 8 17 0 -2.858857 0.051045 1.898316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620064 0.000000 3 Cl 5.030201 2.178345 0.000000 4 Cl 2.425085 2.411272 3.763054 0.000000 5 Br 2.599611 2.582427 3.917194 3.457381 0.000000 6 Br 2.337029 5.186361 7.018847 3.910476 4.071421 7 Cl 2.181764 4.995175 5.628356 3.757434 3.910370 8 Cl 5.041727 2.178894 3.830492 3.757882 3.912062 6 7 8 6 Br 0.000000 7 Cl 3.986403 0.000000 8 Cl 5.817214 6.838099 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 3.547810 1.406569 -0.406715 4 17 0 0.330048 0.061406 -1.819908 5 35 0 0.421199 0.219284 1.632663 6 35 0 -2.964180 -1.197617 -0.130309 7 17 0 -1.940608 2.650607 -0.317088 8 17 0 2.740552 -2.332942 -0.214218 --------------------------------------------------------------------- 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 138.8094373812 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\Isomer4_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 -0.000003955 -0.000002319 0.000002833 2 13 -0.000003813 0.000001705 0.000003171 3 17 0.000000837 -0.000002765 -0.000000341 4 17 0.000002578 0.000000139 -0.000004553 5 35 0.000003149 0.000000039 0.000000160 6 35 0.000000918 0.000002515 -0.000000821 7 17 -0.000000216 0.000000436 -0.000000492 8 17 0.000000503 0.000000250 0.000000043 ------------------------------------------------------------------- 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= 5.57D-10 DEPred=-3.10D-10 R=-1.80D+00 Trust test=-1.80D+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=-1.63532608D-10. DidBck=F Rises=F RFO-DIIS coefs: 4.59776 -6.13066 2.39014 1.25307 -1.11030 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 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11648 0.00000 -0.00001 0.00000 -0.00001 4.11647 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51640 0.00000 0.00001 0.00000 0.00002 1.51641 A2 1.92666 0.00000 -0.00002 0.00001 -0.00001 1.92665 A3 1.90561 0.00000 -0.00002 -0.00001 -0.00003 1.90558 A4 1.93752 0.00000 0.00004 -0.00001 0.00004 1.93756 A5 1.90986 0.00000 0.00003 -0.00001 0.00002 1.90988 A6 2.16033 0.00000 -0.00003 0.00000 -0.00003 2.16030 A7 1.92069 0.00000 0.00001 0.00000 0.00001 1.92070 A8 1.92766 0.00000 -0.00002 0.00000 -0.00002 1.92763 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 1.91642 0.00000 0.00000 0.00000 0.00001 1.91643 A12 1.92353 0.00000 -0.00003 0.00000 -0.00003 1.92350 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 -1.95280 0.00000 0.00007 0.00001 0.00008 -1.95271 D3 1.90040 0.00000 0.00016 0.00000 0.00016 1.90055 D4 0.00989 0.00000 -0.00012 -0.00001 -0.00012 0.00977 D5 1.94131 0.00000 -0.00013 0.00001 -0.00012 1.94119 D6 -1.89694 0.00000 -0.00010 0.00000 -0.00010 -1.89703 D7 -1.92476 0.00000 -0.00010 -0.00001 -0.00011 -1.92487 D8 0.01073 0.00000 -0.00013 -0.00001 -0.00013 0.01060 D9 1.94143 0.00000 -0.00015 -0.00001 -0.00017 1.94126 D10 1.91875 0.00000 0.00012 0.00001 0.00013 1.91888 D11 -0.00994 0.00000 0.00012 0.00001 0.00012 -0.00982 D12 -1.93369 0.00000 0.00012 0.00001 0.00012 -1.93357 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=-8.772786D-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 -2.822260 0.062335 -1.931917 4 17 0 -0.001769 1.610198 0.019898 5 35 0 -0.006627 -1.847169 0.009828 6 35 0 2.956169 0.057237 2.052313 7 17 0 2.806392 0.052864 -1.931249 8 17 0 -2.858677 0.051041 1.898411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Cl 5.030301 2.178342 0.000000 4 Cl 2.425088 2.411267 3.763062 0.000000 5 Br 2.599573 2.582460 3.917189 3.457385 0.000000 6 Br 2.337031 5.186272 7.018857 3.910472 4.071445 7 Cl 2.181767 4.995287 5.628660 3.757396 3.910368 8 Cl 5.041576 2.178893 3.830518 3.757886 3.912050 6 7 8 6 Br 0.000000 7 Cl 3.986379 0.000000 8 Cl 5.816886 6.838078 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 3.547946 1.406403 -0.406774 4 17 0 0.330048 0.061489 -1.819916 5 35 0 0.421231 0.219490 1.632653 6 35 0 -2.964087 -1.197695 -0.130263 7 17 0 -1.940757 2.650560 -0.317191 8 17 0 2.740307 -2.333046 -0.214124 --------------------------------------------------------------------- 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 138.8095058247 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\Isomer4_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 0.000000212 -0.000002367 -0.000000191 4 17 0.000000595 0.000000109 -0.000003259 5 35 0.000001464 -0.000000040 0.000001181 6 35 0.000000379 0.000001867 -0.000000438 7 17 -0.000000311 -0.000000334 -0.000000482 8 17 -0.000000058 0.000000670 -0.000000017 ------------------------------------------------------------------- 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= 1.96D-10 DEPred=-8.77D-10 R=-2.23D-01 Trust test=-2.23D-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=-5.25880183D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.73987 -1.69922 1.32530 -0.32725 -0.03871 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 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51641 0.00000 0.00000 0.00000 0.00001 1.51642 A2 1.92665 0.00000 0.00000 0.00001 0.00001 1.92666 A3 1.90558 0.00000 -0.00002 0.00000 -0.00003 1.90555 A4 1.93756 0.00000 0.00002 -0.00001 0.00001 1.93757 A5 1.90988 0.00000 0.00001 0.00000 0.00001 1.90989 A6 2.16030 0.00000 -0.00001 0.00000 -0.00001 2.16029 A7 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A8 1.92763 0.00000 -0.00002 0.00000 -0.00002 1.92761 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 1.91643 0.00000 0.00002 0.00000 0.00002 1.91645 A12 1.92350 0.00000 -0.00001 0.00000 -0.00001 1.92349 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 -1.95271 0.00000 0.00003 0.00000 0.00004 -1.95268 D3 1.90055 0.00000 0.00006 0.00000 0.00006 1.90061 D4 0.00977 0.00000 -0.00005 0.00000 -0.00005 0.00972 D5 1.94119 0.00000 -0.00004 0.00001 -0.00003 1.94115 D6 -1.89703 0.00000 -0.00002 0.00000 -0.00002 -1.89705 D7 -1.92487 0.00000 -0.00003 0.00000 -0.00003 -1.92489 D8 0.01060 0.00000 -0.00005 0.00000 -0.00005 0.01055 D9 1.94126 0.00000 -0.00006 0.00000 -0.00006 1.94121 D10 1.91888 0.00000 0.00004 0.00000 0.00004 1.91892 D11 -0.00982 0.00000 0.00005 0.00000 0.00005 -0.00977 D12 -1.93357 0.00000 0.00003 0.00000 0.00003 -1.93354 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=-9.441068D-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 -2.822295 0.062316 -1.931897 4 17 0 -0.001759 1.610200 0.019832 5 35 0 -0.006631 -1.847168 0.009784 6 35 0 2.956131 0.057229 2.052336 7 17 0 2.806428 0.052885 -1.931223 8 17 0 -2.858636 0.051042 1.898441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620057 0.000000 3 Cl 5.030322 2.178343 0.000000 4 Cl 2.425089 2.411266 3.763059 0.000000 5 Br 2.599560 2.582473 3.917170 3.457387 0.000000 6 Br 2.337031 5.186248 7.018856 3.910487 4.071450 7 Cl 2.181768 4.995317 5.628731 3.757361 3.910372 8 Cl 5.041542 2.178891 3.830527 3.757911 3.912053 6 7 8 6 Br 0.000000 7 Cl 3.986373 0.000000 8 Cl 5.816807 6.838076 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 3.547975 1.406363 -0.406761 4 17 0 0.330046 0.061549 -1.819922 5 35 0 0.421242 0.219532 1.632649 6 35 0 -2.964064 -1.197718 -0.130250 7 17 0 -1.940795 2.650546 -0.317213 8 17 0 2.740248 -2.333076 -0.214123 --------------------------------------------------------------------- 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 138.8095125922 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\Isomer4_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 -0.000000122 -0.000002017 0.000000098 4 17 -0.000000531 0.000000013 -0.000002020 5 35 0.000001067 0.000000079 0.000001858 6 35 0.000000117 0.000001761 -0.000000256 7 17 -0.000000174 -0.000000810 -0.000000294 8 17 -0.000000003 0.000001057 0.000000121 ------------------------------------------------------------------- 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=-1.11798802D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.06950 -1.70460 1.29850 -0.89975 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 4.41635 0.00000 0.00000 0.00000 0.00000 4.41635 R4 4.12294 0.00000 0.00000 0.00000 0.00000 4.12294 R5 4.11647 0.00000 0.00000 0.00000 0.00000 4.11647 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 4.11751 0.00000 0.00000 0.00000 0.00000 4.11751 A1 1.51642 0.00000 0.00000 0.00000 0.00000 1.51642 A2 1.92666 0.00000 0.00001 0.00000 0.00001 1.92667 A3 1.90555 0.00000 -0.00001 0.00000 -0.00001 1.90555 A4 1.93757 0.00000 0.00000 0.00000 -0.00001 1.93757 A5 1.90989 0.00000 0.00000 0.00000 0.00001 1.90990 A6 2.16029 0.00000 0.00000 0.00000 0.00000 2.16029 A7 1.92070 0.00000 0.00000 0.00000 -0.00001 1.92069 A8 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 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 1.91645 0.00000 0.00001 0.00000 0.00001 1.91645 A12 1.92349 0.00000 0.00000 0.00000 0.00000 1.92350 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 -1.95268 0.00000 0.00001 0.00001 0.00002 -1.95266 D3 1.90061 0.00000 0.00001 0.00001 0.00001 1.90063 D4 0.00972 0.00000 0.00000 0.00000 -0.00001 0.00972 D5 1.94115 0.00000 0.00000 0.00000 0.00000 1.94116 D6 -1.89705 0.00000 0.00000 0.00000 0.00000 -1.89705 D7 -1.92489 0.00000 0.00000 0.00000 0.00000 -1.92490 D8 0.01055 0.00000 0.00000 0.00000 -0.00001 0.01054 D9 1.94121 0.00000 0.00000 0.00000 0.00000 1.94120 D10 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 D11 -0.00977 0.00000 0.00000 0.00000 0.00001 -0.00977 D12 -1.93354 0.00000 0.00000 0.00000 0.00000 -1.93354 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=-6.699512D-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(1,6) 2.337 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1818 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1783 -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(2,8) 2.1789 -DE/DX = 0.0 ! ! A1 A(4,1,5) 86.8845 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.3896 -DE/DX = 0.0 ! ! A3 A(4,1,7) 109.1801 -DE/DX = 0.0 ! ! A4 A(5,1,6) 111.0148 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4289 -DE/DX = 0.0 ! ! A6 A(6,1,7) 123.7757 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.048 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.4439 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.0725 -DE/DX = 0.0 ! ! A10 A(4,2,5) 87.5617 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8043 -DE/DX = 0.0 ! ! A12 A(5,2,8) 110.2081 -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(6,1,4,2) -111.8802 -DE/DX = 0.0 ! ! D3 D(7,1,4,2) 108.8972 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 0.5571 -DE/DX = 0.0 ! ! D5 D(6,1,5,2) 111.2199 -DE/DX = 0.0 ! ! D6 D(7,1,5,2) -108.6932 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -110.2882 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 0.6045 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) 111.223 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 109.9463 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -0.5599 -DE/DX = 0.0 ! ! D12 D(8,2,5,1) -110.7836 -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 -2.822295 0.062316 -1.931897 4 17 0 -0.001759 1.610200 0.019832 5 35 0 -0.006631 -1.847168 0.009784 6 35 0 2.956131 0.057229 2.052336 7 17 0 2.806428 0.052885 -1.931223 8 17 0 -2.858636 0.051042 1.898441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620057 0.000000 3 Cl 5.030322 2.178343 0.000000 4 Cl 2.425089 2.411266 3.763059 0.000000 5 Br 2.599560 2.582473 3.917170 3.457387 0.000000 6 Br 2.337031 5.186248 7.018856 3.910487 4.071450 7 Cl 2.181768 4.995317 5.628731 3.757361 3.910372 8 Cl 5.041542 2.178891 3.830527 3.757911 3.912053 6 7 8 6 Br 0.000000 7 Cl 3.986373 0.000000 8 Cl 5.816807 6.838076 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 3.547975 1.406363 -0.406761 4 17 0 0.330046 0.061549 -1.819922 5 35 0 0.421242 0.219532 1.632649 6 35 0 -2.964064 -1.197718 -0.130250 7 17 0 -1.940795 2.650546 -0.317213 8 17 0 2.740248 -2.333076 -0.214123 --------------------------------------------------------------------- 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 -0.002892 0.113515 0.144132 0.347859 2 Al -0.073010 1.263119 0.312523 0.122791 0.154107 -0.003511 3 Cl -0.002892 0.312523 7.041639 -0.012802 -0.015869 0.000000 4 Cl 0.113515 0.122791 -0.012802 7.213086 -0.047401 -0.014894 5 Br 0.144132 0.154107 -0.015869 -0.047401 7.064683 -0.018239 6 Br 0.347859 -0.003511 0.000000 -0.014894 -0.018239 6.939090 7 Cl 0.310921 -0.002861 0.000003 -0.012888 -0.015990 -0.013880 8 Cl -0.002930 0.312145 -0.011956 -0.012938 -0.016027 0.000008 7 8 1 Al 0.310921 -0.002930 2 Al -0.002861 0.312145 3 Cl 0.000003 -0.011956 4 Cl -0.012888 -0.012938 5 Br -0.015990 -0.016027 6 Br -0.013880 0.000008 7 Cl 7.046608 0.000000 8 Cl 0.000000 7.043774 Mulliken charges: 1 1 Al 0.854235 2 Al 0.914699 3 Cl -0.310647 4 Cl -0.348469 5 Br -0.249396 6 Br -0.236434 7 Cl -0.311913 8 Cl -0.312075 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 -0.310647 4 Cl -0.348469 5 Br -0.249396 6 Br -0.236434 7 Cl -0.311913 8 Cl -0.312075 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= 1.388095125922D+02 E-N=-4.563791853835D+02 KE= 3.285090981936D+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 4 optimisation||0,1|Al,1.8166750555,0. 0057370953,0.0125565679|Al,-1.8033270451,0.0077591273,-0.0073436687|Cl ,-2.822294767,0.0623163834,-1.9318968667|Cl,-0.001759304,1.6102004249, 0.0198322259|Br,-0.0066312987,-1.8471683313,0.0097842165|Br,2.95613131 41,0.0572287807,2.0523359104|Cl,2.8064279033,0.0528847129,-1.931222892 2|Cl,-2.8586363681,0.0510418067,1.8984410469||Version=EM64W-G09RevD.01 |State=1-A|HF=-90.4677144|RMSD=1.891e-010|RMSF=9.014e-007|Dipole=0.184 6769,-0.1906714,0.1942669|Quadrupole=-2.550642,6.2210106,-3.6703686,0. 2215227,1.0608738,0.191971|PG=C01 [X(Al2Br2Cl4)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 8 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 14:25:37 2014.