Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. 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\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Isomer 2 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.83611 2.24811 -0.00027 Al -0.29282 0.70492 0. Cl -2.7508 3.16278 1.82848 Cl -2.74959 3.16124 -1.83039 Cl -0.29288 2.24811 0. Cl 0.62108 -0.20933 1.82935 Br -1.83607 0.70492 0. Br 0.68236 -0.27005 -1.95207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 1.5432 estimate D2E/DX2 ! ! R4 R(1,7) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5139 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0918 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.0921 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0758 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.067 estimate D2E/DX2 ! ! A6 A(5,1,7) 89.9985 estimate D2E/DX2 ! ! A7 A(5,2,6) 114.0896 estimate D2E/DX2 ! ! A8 A(5,2,7) 89.9977 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0763 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0787 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5156 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0807 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,7,2) 90.0016 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5706 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -116.5189 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,7,2) -116.5703 estimate D2E/DX2 ! ! D5 D(4,1,7,2) 116.5268 estimate D2E/DX2 ! ! D6 D(5,1,7,2) -0.01 estimate D2E/DX2 ! ! D7 D(6,2,5,1) -116.5547 estimate D2E/DX2 ! ! D8 D(7,2,5,1) -0.01 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 116.5339 estimate D2E/DX2 ! ! D10 D(5,2,7,1) 0.01 estimate D2E/DX2 ! ! D11 D(6,2,7,1) 116.5645 estimate D2E/DX2 ! ! D12 D(8,2,7,1) -116.53 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.836109 2.248105 -0.000270 2 13 0 -0.292819 0.704918 0.000000 3 17 0 -2.750796 3.162779 1.828478 4 17 0 -2.749588 3.161241 -1.830390 5 17 0 -0.292880 2.248108 0.000000 6 17 0 0.621081 -0.209334 1.829352 7 35 0 -1.836066 0.704918 0.000000 8 35 0 0.682355 -0.270051 -1.952068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 2.240000 3.927603 0.000000 4 Cl 2.240000 3.926775 3.658868 0.000000 5 Cl 1.543229 1.543190 3.197078 3.196804 0.000000 6 Cl 3.927379 2.240000 4.768721 6.009650 3.197011 7 Br 1.543187 1.543247 3.197052 3.196619 2.182397 8 Br 4.061193 2.390000 6.153323 4.854565 3.332083 6 7 8 6 Cl 0.000000 7 Br 3.196867 0.000000 8 Br 3.782404 3.332203 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 -1.371256 -0.218103 -0.135759 2 13 0 0.699904 0.469702 -0.115995 3 17 0 -3.174708 1.109875 -0.176232 4 17 0 -2.020794 -2.361792 -0.118515 5 17 0 -0.320914 0.112784 -1.216893 6 17 0 1.350708 2.613012 -0.132725 7 35 0 -0.350538 0.139067 0.965145 8 35 0 2.623241 -0.948403 -0.072944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375925 0.3864344 0.2911694 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2284647354 Hartrees. Warning! Br atom 7 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= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78182989 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62395-101.52296-101.52266-101.52247 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61434 -9.45503 -9.45472 -9.45454 Alpha occ. eigenvalues -- -7.36760 -7.36752 -7.36120 -7.21467 -7.21437 Alpha occ. eigenvalues -- -7.21417 -7.21015 -7.21007 -7.20985 -7.20977 Alpha occ. eigenvalues -- -7.20967 -7.20959 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88080 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19637 -1.00059 -0.82180 -0.81491 -0.81080 Alpha occ. eigenvalues -- -0.76638 -0.66721 -0.66398 -0.64842 -0.59574 Alpha occ. eigenvalues -- -0.50953 -0.43303 -0.42238 -0.39269 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33502 -0.33335 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31014 -0.30518 Alpha virt. eigenvalues -- -0.05857 -0.00549 -0.00111 0.01079 0.01915 Alpha virt. eigenvalues -- 0.03114 0.04855 0.04999 0.07319 0.08079 Alpha virt. eigenvalues -- 0.11031 0.13912 0.14832 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20008 0.24398 0.25165 0.26414 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31619 0.36331 0.36710 0.39711 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43974 0.45408 0.47631 Alpha virt. eigenvalues -- 0.51688 0.52426 0.53172 0.54318 0.56668 Alpha virt. eigenvalues -- 0.58251 0.60168 0.60376 0.61173 0.63757 Alpha virt. eigenvalues -- 0.66223 0.67343 0.68185 0.69137 0.80042 Alpha virt. eigenvalues -- 0.81560 0.82991 0.86386 0.86927 0.87012 Alpha virt. eigenvalues -- 0.87464 0.87678 0.87979 0.89545 0.91562 Alpha virt. eigenvalues -- 0.92955 0.93347 0.94838 1.00263 1.02470 Alpha virt. eigenvalues -- 1.04057 1.08928 1.12102 1.20597 1.23996 Alpha virt. eigenvalues -- 1.41925 1.50501 1.62177 19.38197 20.43238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.845858 -0.687420 0.391758 0.387394 0.329294 -0.017640 2 Al -0.687420 12.915321 -0.016343 -0.013250 0.301252 0.386495 3 Cl 0.391758 -0.016343 16.964013 -0.021371 -0.025459 -0.000066 4 Cl 0.387394 -0.013250 -0.021371 16.963447 -0.025102 -0.000068 5 Cl 0.329294 0.301252 -0.025459 -0.025102 15.914898 -0.025556 6 Cl -0.017640 0.386495 -0.000066 -0.000068 -0.025556 16.970087 7 Br 0.378501 0.382553 -0.033809 -0.032816 -0.294444 -0.032748 8 Br -0.012854 0.436630 -0.000067 -0.000136 -0.023805 -0.022170 7 8 1 Al 0.378501 -0.012854 2 Al 0.382553 0.436630 3 Cl -0.033809 -0.000067 4 Cl -0.032816 -0.000136 5 Cl -0.294444 -0.023805 6 Cl -0.032748 -0.022170 7 Br 5.214780 -0.033287 8 Br -0.033287 6.860664 Mulliken charges: 1 1 Al -0.614890 2 Al -0.705238 3 Cl -0.258656 4 Cl -0.258097 5 Cl 0.848921 6 Cl -0.258333 7 Br 1.451270 8 Br -0.204977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.614890 2 Al -0.705238 3 Cl -0.258656 4 Cl -0.258097 5 Cl 0.848921 6 Cl -0.258333 7 Br 1.451270 8 Br -0.204977 Electronic spatial extent (au): = 2496.0333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0936 Y= 0.0430 Z= 0.0424 Tot= 0.1114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5585 YY= -117.6040 ZZ= -95.0006 XY= -2.7137 XZ= -0.3573 YZ= 0.2240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8375 YY= -4.8830 ZZ= 17.7204 XY= -2.7137 XZ= -0.3573 YZ= 0.2240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0711 YYY= -31.9663 ZZZ= 27.9729 XYY= 28.8260 XXY= -9.7593 XXZ= 14.0926 XZZ= 21.9095 YZZ= -7.8648 YYZ= 13.0181 XYZ= 0.1161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.4717 YYYY= -1355.9847 ZZZZ= -295.2012 XXXY= -87.0052 XXXZ= -23.4203 YYYX= -124.9209 YYYZ= 8.0669 ZZZX= -17.3424 ZZZY= 6.9164 XXYY= -627.8190 XXZZ= -420.4142 YYZZ= -270.5773 XXYZ= 3.0123 YYXZ= -6.9045 ZZXY= -29.0029 N-N= 9.302284647354D+02 E-N=-7.444026565420D+03 KE= 2.336907332788D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.721989107 1.004314193 0.000096272 2 13 1.000097454 -0.717986301 0.007234758 3 17 0.012438915 -0.009628608 -0.020741260 4 17 0.012560672 -0.009749728 0.020863738 5 17 0.835403849 0.836742775 0.000642629 6 17 -0.009781735 0.012554926 -0.020394342 7 35 -1.124218076 -1.123457894 0.000788965 8 35 -0.004511971 0.007210638 0.011509239 ------------------------------------------------------------------- Cartesian Forces: Max 1.124218076 RMS 0.538979348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028834024 RMS 0.317306545 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18583 0.18655 0.18699 0.18761 Eigenvalues --- 0.19465 0.19725 0.20233 0.25000 1.16682 Eigenvalues --- 1.20883 2.55649 2.61273 RFO step: Lambda=-1.18711087D+00 EMin= 8.88201639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655882 RMS(Int)= 0.00087856 Iteration 2 RMS(Cart)= 0.00120197 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02594 0.00000 -0.00868 -0.00868 4.22430 R2 4.23299 -0.02614 0.00000 -0.00875 -0.00875 4.22423 R3 2.91628 0.79236 0.00000 0.09025 0.08963 3.00591 R4 2.91620 1.02828 0.00000 0.18438 0.18497 3.10117 R5 2.91621 0.79340 0.00000 0.09036 0.08975 3.00595 R6 4.23299 -0.02577 0.00000 -0.00863 -0.00863 4.22436 R7 2.91631 1.02883 0.00000 0.18453 0.18513 3.10144 R8 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 A1 1.91138 0.00391 0.00000 0.00083 0.00077 1.91215 A2 1.99128 -0.02356 0.00000 -0.00741 -0.00743 1.98385 A3 1.99128 -0.01749 0.00000 -0.00537 -0.00537 1.98592 A4 1.99100 -0.02338 0.00000 -0.00735 -0.00737 1.98363 A5 1.99084 -0.01734 0.00000 -0.00533 -0.00532 1.98552 A6 1.57077 0.08595 0.00000 0.02731 0.02729 1.59806 A7 1.99124 -0.02387 0.00000 -0.00754 -0.00755 1.98369 A8 1.57076 0.08540 0.00000 0.02722 0.02720 1.59796 A9 1.99101 -0.02256 0.00000 -0.00710 -0.00713 1.98388 A10 1.99105 -0.01796 0.00000 -0.00556 -0.00555 1.98550 A11 1.91141 0.00354 0.00000 0.00072 0.00065 1.91206 A12 1.99108 -0.01641 0.00000 -0.00504 -0.00504 1.98605 A13 1.57083 -0.00486 0.00000 0.00502 0.00314 1.57397 A14 1.57082 -0.16649 0.00000 -0.05955 -0.05763 1.51319 D1 2.03454 0.01841 0.00000 0.00608 0.00603 2.04057 D2 -2.03364 -0.01806 0.00000 -0.00595 -0.00591 -2.03954 D3 0.00017 0.00027 0.00000 0.00009 0.00009 0.00026 D4 -2.03454 -0.01297 0.00000 -0.00425 -0.00423 -2.03877 D5 2.03378 0.01266 0.00000 0.00414 0.00413 2.03790 D6 -0.00017 -0.00026 0.00000 -0.00008 -0.00008 -0.00026 D7 -2.03426 -0.01754 0.00000 -0.00580 -0.00575 -2.04001 D8 -0.00017 -0.00027 0.00000 -0.00009 -0.00009 -0.00026 D9 2.03390 0.01900 0.00000 0.00629 0.00624 2.04014 D10 0.00017 0.00026 0.00000 0.00008 0.00008 0.00026 D11 2.03443 0.01222 0.00000 0.00401 0.00399 2.03843 D12 -2.03383 -0.01352 0.00000 -0.00445 -0.00444 -2.03827 Item Value Threshold Converged? Maximum Force 1.028834 0.000450 NO RMS Force 0.317307 0.000300 NO Maximum Displacement 0.140665 0.001800 NO RMS Displacement 0.046004 0.001200 NO Predicted change in Energy=-4.705366D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.862919 2.271470 0.000001 2 13 0 -0.269963 0.678031 -0.000109 3 17 0 -2.758357 3.199987 1.825673 4 17 0 -2.758411 3.197918 -1.826652 5 17 0 -0.272261 2.268712 -0.000227 6 17 0 0.657482 -0.217479 1.826110 7 35 0 -1.910503 0.631089 0.000565 8 35 0 0.720112 -0.279045 -1.950258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253122 0.000000 3 Cl 2.235404 3.985706 0.000000 4 Cl 2.235368 3.984779 3.652325 0.000000 5 Cl 1.590661 1.590682 3.222090 3.221831 0.000000 6 Cl 3.985218 2.235434 4.831877 6.056065 3.221967 7 Br 1.641071 1.641211 3.263298 3.262864 2.316386 8 Br 4.120763 2.387326 6.201699 4.919825 3.358346 6 7 8 6 Cl 0.000000 7 Br 3.263009 0.000000 8 Br 3.777390 3.399145 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 -1.410628 -0.212743 -0.146783 2 13 0 0.736648 0.469249 -0.121308 3 17 0 -3.191575 1.136195 -0.221786 4 17 0 -2.085520 -2.343797 -0.145782 5 17 0 -0.317920 0.110097 -1.256722 6 17 0 1.413102 2.599393 -0.166751 7 35 0 -0.357500 0.147926 1.059017 8 35 0 2.639050 -0.972688 -0.089506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162779 0.3721106 0.2860997 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.5191141951 Hartrees. Warning! Br atom 7 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= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001012 0.000476 0.005829 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24437445 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.584766782 0.713039286 0.000178962 2 13 0.708458329 -0.581076150 0.006850676 3 17 0.011812005 -0.010316023 -0.020308640 4 17 0.011911989 -0.010406635 0.020397315 5 17 0.666602185 0.667468005 0.000340249 6 17 -0.010416058 0.011896466 -0.019943505 7 35 -0.798372782 -0.797461118 0.001118080 8 35 -0.005228886 0.006856168 0.011366864 ------------------------------------------------------------------- Cartesian Forces: Max 0.798372782 RMS 0.400800217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730332826 RMS 0.235183903 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0095D-01 Trust test= 9.83D-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)= 0.05570246 RMS(Int)= 0.03930030 Iteration 2 RMS(Cart)= 0.03879803 RMS(Int)= 0.00273778 Iteration 3 RMS(Cart)= 0.00068014 RMS(Int)= 0.00271183 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22430 -0.02560 -0.01737 0.00000 -0.01737 4.20693 R2 4.22423 -0.02576 -0.01750 0.00000 -0.01750 4.20673 R3 3.00591 0.63069 0.17927 0.00000 0.17627 3.18218 R4 3.10117 0.72990 0.36995 0.00000 0.37269 3.47387 R5 3.00595 0.63156 0.17950 0.00000 0.17650 3.18245 R6 4.22436 -0.02538 -0.01726 0.00000 -0.01726 4.20710 R7 3.10144 0.73033 0.37025 0.00000 0.37300 3.47444 R8 4.51139 -0.01420 -0.01011 0.00000 -0.01011 4.50129 A1 1.91215 0.00358 0.00154 0.00000 0.00116 1.91331 A2 1.98385 -0.01589 -0.01485 0.00000 -0.01491 1.96894 A3 1.98592 -0.01167 -0.01074 0.00000 -0.01065 1.97527 A4 1.98363 -0.01568 -0.01475 0.00000 -0.01481 1.96882 A5 1.98552 -0.01151 -0.01064 0.00000 -0.01055 1.97498 A6 1.59806 0.05568 0.05458 0.00000 0.05425 1.65231 A7 1.98369 -0.01618 -0.01511 0.00000 -0.01515 1.96854 A8 1.59796 0.05526 0.05440 0.00000 0.05408 1.65203 A9 1.98388 -0.01496 -0.01425 0.00000 -0.01434 1.96954 A10 1.98550 -0.01209 -0.01109 0.00000 -0.01099 1.97451 A11 1.91206 0.00321 0.00131 0.00000 0.00093 1.91299 A12 1.98605 -0.01068 -0.01007 0.00000 -0.01000 1.97605 A13 1.57397 -0.03239 0.00628 0.00000 -0.00378 1.57020 A14 1.51319 -0.07855 -0.11527 0.00000 -0.10455 1.40864 D1 2.04057 0.01130 0.01206 0.00000 0.01174 2.05230 D2 -2.03954 -0.01099 -0.01181 0.00000 -0.01148 -2.05103 D3 0.00026 0.00027 0.00018 0.00000 0.00019 0.00046 D4 -2.03877 -0.00774 -0.00847 0.00000 -0.00833 -2.04709 D5 2.03790 0.00748 0.00825 0.00000 0.00812 2.04602 D6 -0.00026 -0.00026 -0.00016 0.00000 -0.00017 -0.00043 D7 -2.04001 -0.01054 -0.01150 0.00000 -0.01117 -2.05118 D8 -0.00026 -0.00027 -0.00018 0.00000 -0.00019 -0.00046 D9 2.04014 0.01190 0.01248 0.00000 0.01217 2.05231 D10 0.00026 0.00026 0.00016 0.00000 0.00017 0.00043 D11 2.03843 0.00706 0.00798 0.00000 0.00783 2.04626 D12 -2.03827 -0.00831 -0.00887 0.00000 -0.00876 -2.04703 Item Value Threshold Converged? Maximum Force 0.730333 0.000450 NO RMS Force 0.235184 0.000300 NO Maximum Displacement 0.281171 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-4.924270D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.909380 2.315742 0.000537 2 13 0 -0.226656 0.631454 -0.000328 3 17 0 -2.771099 3.266546 1.819722 4 17 0 -2.773379 3.263530 -1.819010 5 17 0 -0.225444 2.315536 -0.000649 6 17 0 0.722511 -0.231213 1.819373 7 35 0 -2.059292 0.483575 0.001832 8 35 0 0.787918 -0.294486 -1.946375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380838 0.000000 3 Cl 2.226213 4.090291 0.000000 4 Cl 2.226105 4.089159 3.638734 0.000000 5 Cl 1.683936 1.684082 3.270860 3.270642 0.000000 6 Cl 4.089254 2.226303 4.943645 6.137777 3.270632 7 Br 1.838290 1.838594 3.399460 3.399049 2.592120 8 Br 4.228377 2.381979 6.287371 5.035726 3.409540 6 7 8 6 Cl 0.000000 7 Br 3.398942 0.000000 8 Br 3.766848 3.536593 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 -1.480985 -0.205220 -0.172749 2 13 0 0.802478 0.467723 -0.136242 3 17 0 -3.222443 1.174666 -0.311543 4 17 0 -2.194327 -2.313828 -0.194192 5 17 0 -0.311118 0.099993 -1.344883 6 17 0 1.518588 2.573390 -0.235144 7 35 0 -0.372925 0.168724 1.245588 8 35 0 2.669459 -1.011419 -0.117736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726237 0.3462045 0.2773632 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 886.9001818571 Hartrees. Warning! Br atom 7 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= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002945 0.001149 0.009239 Ang= 1.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.82209758 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.400168347 0.354511871 0.000311436 2 13 0.349757011 -0.396768492 0.006400004 3 17 0.011110685 -0.011490794 -0.019451426 4 17 0.011180003 -0.011515616 0.019488281 5 17 0.426775615 0.427173590 0.000084331 6 17 -0.011493649 0.011152932 -0.019083979 7 35 -0.380635574 -0.379693211 0.001125864 8 35 -0.006525744 0.006629720 0.011125489 ------------------------------------------------------------------- Cartesian Forces: Max 0.427173590 RMS 0.225589804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408582238 RMS 0.131169851 Search for a local minimum. Step number 3 out of a maximum of 50 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 1.68319. Iteration 1 RMS(Cart)= 0.06094899 RMS(Int)= 0.10390522 Iteration 2 RMS(Cart)= 0.05281039 RMS(Int)= 0.04834646 Iteration 3 RMS(Cart)= 0.04408751 RMS(Int)= 0.00641494 Iteration 4 RMS(Cart)= 0.00058172 RMS(Int)= 0.00640730 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20693 -0.02510 -0.02924 0.00000 -0.02924 4.17770 R2 4.20673 -0.02517 -0.02946 0.00000 -0.02946 4.17727 R3 3.18218 0.40794 0.29669 0.00000 0.29068 3.47286 R4 3.47387 0.35140 0.62731 0.00000 0.63238 4.10625 R5 3.18245 0.40858 0.29708 0.00000 0.29108 3.47354 R6 4.20710 -0.02482 -0.02904 0.00000 -0.02904 4.17806 R7 3.47444 0.35181 0.62783 0.00000 0.63291 4.10735 R8 4.50129 -0.01444 -0.01701 0.00000 -0.01701 4.48428 A1 1.91331 0.00403 0.00195 0.00000 0.00082 1.91413 A2 1.96894 -0.00532 -0.02510 0.00000 -0.02515 1.94379 A3 1.97527 -0.00368 -0.01793 0.00000 -0.01758 1.95769 A4 1.96882 -0.00510 -0.02492 0.00000 -0.02496 1.94386 A5 1.97498 -0.00347 -0.01775 0.00000 -0.01738 1.95760 A6 1.65231 0.01381 0.09132 0.00000 0.08986 1.74217 A7 1.96854 -0.00561 -0.02550 0.00000 -0.02549 1.94305 A8 1.65203 0.01350 0.09102 0.00000 0.08957 1.74160 A9 1.96954 -0.00449 -0.02413 0.00000 -0.02425 1.94530 A10 1.97451 -0.00397 -0.01850 0.00000 -0.01812 1.95639 A11 1.91299 0.00364 0.00156 0.00000 0.00044 1.91343 A12 1.97605 -0.00277 -0.01683 0.00000 -0.01653 1.95952 A13 1.57020 -0.03963 -0.00636 0.00000 -0.02996 1.54024 A14 1.40864 0.01233 -0.17598 0.00000 -0.14947 1.25917 D1 2.05230 0.00159 0.01975 0.00000 0.01874 2.07104 D2 -2.05103 -0.00136 -0.01933 0.00000 -0.01829 -2.06932 D3 0.00046 0.00026 0.00033 0.00000 0.00037 0.00082 D4 -2.04709 -0.00031 -0.01401 0.00000 -0.01356 -2.06065 D5 2.04602 0.00012 0.01366 0.00000 0.01321 2.05923 D6 -0.00043 -0.00025 -0.00028 0.00000 -0.00031 -0.00073 D7 -2.05118 -0.00101 -0.01880 0.00000 -0.01777 -2.06895 D8 -0.00046 -0.00026 -0.00033 0.00000 -0.00036 -0.00082 D9 2.05231 0.00220 0.02049 0.00000 0.01950 2.07181 D10 0.00043 0.00025 0.00028 0.00000 0.00031 0.00073 D11 2.04626 -0.00028 0.01318 0.00000 0.01269 2.05895 D12 -2.04703 -0.00088 -0.01474 0.00000 -0.01435 -2.06137 Item Value Threshold Converged? Maximum Force 0.408582 0.000450 NO RMS Force 0.131170 0.000300 NO Maximum Displacement 0.471545 0.001800 NO RMS Displacement 0.142178 0.001200 NO Predicted change in Energy=-1.564939D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.969379 2.382577 0.001400 2 13 0 -0.161292 0.571374 -0.000714 3 17 0 -2.786604 3.358754 1.808774 4 17 0 -2.791880 3.354470 -1.805610 5 17 0 -0.131816 2.409255 -0.001286 6 17 0 0.812357 -0.247938 1.807313 7 35 0 -2.308823 0.236324 0.004277 8 35 0 0.882616 -0.314132 -1.939053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559226 0.000000 3 Cl 2.210741 4.235091 0.000000 4 Cl 2.210514 4.233587 3.614391 0.000000 5 Cl 1.837759 1.838117 3.350487 3.350367 0.000000 6 Cl 4.233082 2.210933 5.095169 6.246685 3.350099 7 Br 2.172932 2.173516 3.637864 3.637564 3.075877 8 Br 4.378524 2.372978 6.403083 5.194070 3.492972 6 7 8 6 Cl 0.000000 7 Br 3.636923 0.000000 8 Br 3.747610 3.776879 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 -1.577184 -0.201377 -0.224846 2 13 0 0.893989 0.462153 -0.173207 3 17 0 -3.264932 1.205840 -0.466976 4 17 0 -2.331371 -2.279111 -0.249247 5 17 0 -0.295788 0.061266 -1.515738 6 17 0 1.654186 2.529570 -0.363247 7 35 0 -0.403853 0.223903 1.553935 8 35 0 2.716022 -1.057866 -0.145557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989727 0.3093014 0.2659774 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 849.1937993590 Hartrees. Warning! Br atom 7 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.009988 0.002686 0.010624 Ang= 1.70 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22933817 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.226989981 0.110338725 0.000371528 2 13 0.106108482 -0.223691105 0.005745252 3 17 0.010685261 -0.013358902 -0.018029839 4 17 0.010733455 -0.013304171 0.018021467 5 17 0.198111038 0.198254279 0.000119630 6 17 -0.013246837 0.010692833 -0.017700862 7 35 -0.076656746 -0.075830165 0.000640785 8 35 -0.008744671 0.006898506 0.010832039 ------------------------------------------------------------------- Cartesian Forces: Max 0.226989981 RMS 0.095150716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200471144 RMS 0.053885556 Search for a local minimum. Step number 4 out of a maximum of 50 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 1.00128. Iteration 1 RMS(Cart)= 0.06232001 RMS(Int)= 0.10586996 Iteration 2 RMS(Cart)= 0.04851739 RMS(Int)= 0.05217394 Iteration 3 RMS(Cart)= 0.04308149 RMS(Int)= 0.00602053 Iteration 4 RMS(Cart)= 0.00131819 RMS(Int)= 0.00576123 Iteration 5 RMS(Cart)= 0.00000776 RMS(Int)= 0.00576123 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17770 -0.02459 -0.02927 0.00000 -0.02927 4.14842 R2 4.17727 -0.02458 -0.02950 0.00000 -0.02950 4.14776 R3 3.47286 0.20012 0.29106 0.00000 0.28649 3.75935 R4 4.10625 0.07955 0.63319 0.00000 0.63680 4.74305 R5 3.47354 0.20047 0.29146 0.00000 0.28690 3.76043 R6 4.17806 -0.02427 -0.02908 0.00000 -0.02908 4.14898 R7 4.10735 0.08022 0.63372 0.00000 0.63734 4.74470 R8 4.48428 -0.01527 -0.01703 0.00000 -0.01703 4.46725 A1 1.91413 0.00673 0.00082 0.00000 -0.00052 1.91361 A2 1.94379 0.00336 -0.02518 0.00000 -0.02523 1.91856 A3 1.95769 0.00181 -0.01760 0.00000 -0.01722 1.94047 A4 1.94386 0.00357 -0.02499 0.00000 -0.02504 1.91882 A5 1.95760 0.00209 -0.01740 0.00000 -0.01701 1.94059 A6 1.74217 -0.01943 0.08997 0.00000 0.08824 1.83041 A7 1.94305 0.00310 -0.02552 0.00000 -0.02550 1.91755 A8 1.74160 -0.01972 0.08968 0.00000 0.08795 1.82955 A9 1.94530 0.00416 -0.02428 0.00000 -0.02442 1.92087 A10 1.95639 0.00168 -0.01814 0.00000 -0.01770 1.93869 A11 1.91343 0.00632 0.00044 0.00000 -0.00089 1.91254 A12 1.95952 0.00263 -0.01655 0.00000 -0.01624 1.94328 A13 1.54024 -0.00944 -0.03000 0.00000 -0.05104 1.48920 A14 1.25917 0.04859 -0.14966 0.00000 -0.12515 1.13402 D1 2.07104 -0.00677 0.01876 0.00000 0.01757 2.08862 D2 -2.06932 0.00689 -0.01832 0.00000 -0.01712 -2.08643 D3 0.00082 0.00026 0.00037 0.00000 0.00041 0.00123 D4 -2.06065 0.00588 -0.01358 0.00000 -0.01309 -2.07375 D5 2.05923 -0.00602 0.01323 0.00000 0.01274 2.07198 D6 -0.00073 -0.00025 -0.00031 0.00000 -0.00034 -0.00107 D7 -2.06895 0.00714 -0.01779 0.00000 -0.01658 -2.08552 D8 -0.00082 -0.00026 -0.00037 0.00000 -0.00040 -0.00123 D9 2.07181 -0.00623 0.01953 0.00000 0.01837 2.09019 D10 0.00073 0.00025 0.00031 0.00000 0.00034 0.00107 D11 2.05895 -0.00634 0.01271 0.00000 0.01218 2.07113 D12 -2.06137 0.00533 -0.01436 0.00000 -0.01394 -2.07532 Item Value Threshold Converged? Maximum Force 0.200471 0.000450 NO RMS Force 0.053886 0.000300 NO Maximum Displacement 0.470452 0.001800 NO RMS Displacement 0.136739 0.001200 NO Predicted change in Energy=-3.140365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.010533 2.439299 0.002185 2 13 0 -0.105872 0.530279 -0.001111 3 17 0 -2.795101 3.430813 1.796753 4 17 0 -2.802608 3.425577 -1.791545 5 17 0 -0.022750 2.518478 -0.001860 6 17 0 0.882236 -0.257150 1.794442 7 35 0 -2.557775 -0.010226 0.006989 8 35 0 0.957584 -0.326388 -1.930751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696683 0.000000 3 Cl 2.195251 4.344809 0.000000 4 Cl 2.194902 4.342901 3.588310 0.000000 5 Cl 1.989363 1.989936 3.428308 3.428325 0.000000 6 Cl 4.341790 2.195544 5.208060 6.324544 3.427800 7 Br 2.509914 2.510785 3.885914 3.885796 3.580611 8 Br 4.493884 2.363965 6.487951 5.313725 3.574205 6 7 8 6 Cl 0.000000 7 Br 3.884538 0.000000 8 Br 3.726599 4.026482 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 -1.648426 -0.215922 -0.279526 2 13 0 0.965430 0.445602 -0.232151 3 17 0 -3.294104 1.184992 -0.664630 4 17 0 -2.425519 -2.267703 -0.216942 5 17 0 -0.272704 -0.054748 -1.707454 6 17 0 1.752939 2.466663 -0.572082 7 35 0 -0.443159 0.362799 1.844640 8 35 0 2.755975 -1.093722 -0.119193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287352 0.2789765 0.2576746 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.4924625042 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 0.029323 0.004052 0.006554 Ang= 3.47 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33832218 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.131570547 0.042994107 0.000300974 2 13 0.039441815 -0.128678034 0.004926240 3 17 0.010294346 -0.015034305 -0.016353864 4 17 0.010327017 -0.014941613 0.016320312 5 17 0.081245665 0.081550977 0.000294096 6 17 -0.014834361 0.010279816 -0.016093572 7 35 0.016011138 0.016688923 0.000225746 8 35 -0.010915073 0.007140128 0.010380068 ------------------------------------------------------------------- Cartesian Forces: Max 0.131570547 RMS 0.047055860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093309062 RMS 0.026823743 Search for a local minimum. Step number 5 out of a maximum of 50 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 0.810 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80294. Iteration 1 RMS(Cart)= 0.05916533 RMS(Int)= 0.07507575 Iteration 2 RMS(Cart)= 0.04128448 RMS(Int)= 0.02503785 Iteration 3 RMS(Cart)= 0.02022982 RMS(Int)= 0.00292598 Iteration 4 RMS(Cart)= 0.00007988 RMS(Int)= 0.00292573 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14842 -0.02384 -0.02350 0.00000 -0.02350 4.12492 R2 4.14776 -0.02378 -0.02369 0.00000 -0.02369 4.12408 R3 3.75935 0.09295 0.23003 0.00000 0.22801 3.98736 R4 4.74305 -0.00316 0.51131 0.00000 0.51285 5.25590 R5 3.76043 0.09331 0.23036 0.00000 0.22834 3.98877 R6 4.14898 -0.02352 -0.02335 0.00000 -0.02335 4.12563 R7 4.74470 -0.00234 0.51175 0.00000 0.51329 5.25798 R8 4.46725 -0.01597 -0.01367 0.00000 -0.01367 4.45357 A1 1.91361 0.01019 -0.00042 0.00000 -0.00132 1.91228 A2 1.91856 0.00694 -0.02026 0.00000 -0.02035 1.89821 A3 1.94047 0.00209 -0.01383 0.00000 -0.01363 1.92683 A4 1.91882 0.00715 -0.02011 0.00000 -0.02019 1.89862 A5 1.94059 0.00235 -0.01366 0.00000 -0.01346 1.92713 A6 1.83041 -0.03001 0.07085 0.00000 0.06984 1.90025 A7 1.91755 0.00673 -0.02048 0.00000 -0.02052 1.89703 A8 1.82955 -0.03034 0.07062 0.00000 0.06961 1.89916 A9 1.92087 0.00778 -0.01961 0.00000 -0.01976 1.90112 A10 1.93869 0.00209 -0.01421 0.00000 -0.01398 1.92471 A11 1.91254 0.00977 -0.00071 0.00000 -0.00162 1.91092 A12 1.94328 0.00272 -0.01304 0.00000 -0.01290 1.93039 A13 1.48920 0.01660 -0.04098 0.00000 -0.05158 1.43762 A14 1.13402 0.04375 -0.10048 0.00000 -0.08787 1.04616 D1 2.08862 -0.01077 0.01411 0.00000 0.01333 2.10195 D2 -2.08643 0.01087 -0.01374 0.00000 -0.01296 -2.09940 D3 0.00123 0.00025 0.00033 0.00000 0.00035 0.00158 D4 -2.07375 0.00807 -0.01051 0.00000 -0.01024 -2.08399 D5 2.07198 -0.00815 0.01023 0.00000 0.00996 2.08193 D6 -0.00107 -0.00023 -0.00027 0.00000 -0.00030 -0.00137 D7 -2.08552 0.01099 -0.01331 0.00000 -0.01252 -2.09804 D8 -0.00123 -0.00025 -0.00032 0.00000 -0.00035 -0.00158 D9 2.09019 -0.01040 0.01475 0.00000 0.01400 2.10419 D10 0.00107 0.00022 0.00027 0.00000 0.00030 0.00137 D11 2.07113 -0.00841 0.00978 0.00000 0.00948 2.08061 D12 -2.07532 0.00753 -0.01120 0.00000 -0.01096 -2.08628 Item Value Threshold Converged? Maximum Force 0.093309 0.000450 NO RMS Force 0.026824 0.000300 NO Maximum Displacement 0.377328 0.001800 NO RMS Displacement 0.107494 0.001200 NO Predicted change in Energy=-2.396674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.031765 2.477056 0.002744 2 13 0 -0.069058 0.509186 -0.001426 3 17 0 -2.796510 3.476249 1.786405 4 17 0 -2.805368 3.470412 -1.779813 5 17 0 0.073728 2.615117 -0.002288 6 17 0 0.926006 -0.258823 1.783600 7 35 0 -2.757449 -0.207896 0.009290 8 35 0 1.005595 -0.330617 -1.923410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779344 0.000000 3 Cl 2.182812 4.408945 0.000000 4 Cl 2.182367 4.406690 3.566234 0.000000 5 Cl 2.110021 2.110766 3.489876 3.490032 0.000000 6 Cl 4.405099 2.183187 5.273319 6.366181 3.489312 7 Br 2.781300 2.782404 4.090549 4.090616 3.998137 8 Br 4.562746 2.356729 6.535362 5.384411 3.638191 6 7 8 6 Cl 0.000000 7 Br 4.088839 0.000000 8 Br 3.708560 4.232126 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 -1.688162 -0.292961 -0.280737 2 13 0 1.010149 0.369345 -0.353000 3 17 0 -3.306230 0.972287 -1.019432 4 17 0 -2.475082 -2.264507 0.225709 5 17 0 -0.245282 -0.508410 -1.805161 6 17 0 1.812038 2.234206 -1.156477 7 35 0 -0.484086 0.870862 1.939926 8 35 0 2.782990 -1.109828 0.119494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766721 0.2595134 0.2517036 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0241219803 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993255 0.115819 0.004897 0.002559 Ang= 13.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34579571 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.083462983 0.031755258 0.000240604 2 13 0.028634341 -0.081088362 0.004136100 3 17 0.009743416 -0.015995077 -0.014627301 4 17 0.009766607 -0.015896710 0.014564379 5 17 0.028505204 0.028987972 0.000400106 6 17 -0.015742544 0.009737397 -0.014457060 7 35 0.034875874 0.035416113 0.000047216 8 35 -0.012319914 0.007083410 0.009695956 ------------------------------------------------------------------- Cartesian Forces: Max 0.083462983 RMS 0.029918698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044106130 RMS 0.018956985 Search for a local minimum. Step number 6 out of a maximum of 50 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 --- 0.06054 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19308 Eigenvalues --- 0.21070 0.21087 0.21110 0.21130 0.25665 Eigenvalues --- 1.18310 2.35185 2.63305 RFO step: Lambda=-3.35598764D-02 EMin= 6.05382611D-02 Quartic linear search produced a step of -0.34145. Iteration 1 RMS(Cart)= 0.08589138 RMS(Int)= 0.00427155 Iteration 2 RMS(Cart)= 0.00412392 RMS(Int)= 0.00121317 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121317 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12492 -0.02269 0.00803 -0.11264 -0.10461 4.02031 R2 4.12408 -0.02259 0.00809 -0.11220 -0.10412 4.01996 R3 3.98736 0.04366 -0.07785 0.02733 -0.05042 3.93694 R4 5.25590 -0.02089 -0.17511 -0.00279 -0.17797 5.07793 R5 3.98877 0.04411 -0.07797 0.02751 -0.05036 3.93841 R6 4.12563 -0.02242 0.00797 -0.11123 -0.10326 4.02237 R7 5.25798 -0.02009 -0.17526 -0.00211 -0.17746 5.08052 R8 4.45357 -0.01605 0.00467 -0.13057 -0.12590 4.32767 A1 1.91228 0.01286 0.00045 0.06327 0.06199 1.97428 A2 1.89821 0.00853 0.00695 0.02615 0.03047 1.92868 A3 1.92683 0.00083 0.00466 -0.00194 0.00161 1.92844 A4 1.89862 0.00871 0.00689 0.02690 0.03117 1.92980 A5 1.92713 0.00105 0.00460 -0.00106 0.00243 1.92956 A6 1.90025 -0.03201 -0.02385 -0.11359 -0.13829 1.76196 A7 1.89703 0.00832 0.00701 0.02478 0.02911 1.92614 A8 1.89916 -0.03236 -0.02377 -0.11373 -0.13834 1.76082 A9 1.90112 0.00937 0.00675 0.02945 0.03373 1.93485 A10 1.92471 0.00093 0.00477 -0.00223 0.00133 1.92604 A11 1.91092 0.01239 0.00055 0.06131 0.06013 1.97105 A12 1.93039 0.00134 0.00440 0.00022 0.00373 1.93411 A13 1.43762 0.02844 0.01761 0.13191 0.15085 1.58847 A14 1.04616 0.03593 0.03000 0.09540 0.12578 1.17194 D1 2.10195 -0.01270 -0.00455 -0.05311 -0.05847 2.04348 D2 -2.09940 0.01280 0.00443 0.05392 0.05916 -2.04023 D3 0.00158 0.00023 -0.00012 0.00112 0.00091 0.00249 D4 -2.08399 0.00867 0.00350 0.03848 0.04073 -2.04326 D5 2.08193 -0.00872 -0.00340 -0.03898 -0.04113 2.04081 D6 -0.00137 -0.00020 0.00010 -0.00093 -0.00072 -0.00209 D7 -2.09804 0.01279 0.00427 0.05392 0.05891 -2.03913 D8 -0.00158 -0.00023 0.00012 -0.00112 -0.00091 -0.00249 D9 2.10419 -0.01243 -0.00478 -0.05150 -0.05726 2.04693 D10 0.00137 0.00020 -0.00010 0.00093 0.00072 0.00209 D11 2.08061 -0.00892 -0.00324 -0.03983 -0.04180 2.03881 D12 -2.08628 0.00815 0.00374 0.03583 0.03841 -2.04787 Item Value Threshold Converged? Maximum Force 0.044106 0.000450 NO RMS Force 0.018957 0.000300 NO Maximum Displacement 0.248172 0.001800 NO RMS Displacement 0.085451 0.001200 NO Predicted change in Energy=-2.000235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.090037 2.554361 0.002069 2 13 0 0.009821 0.450121 -0.004096 3 17 0 -2.823074 3.466921 1.778570 4 17 0 -2.832037 3.464396 -1.771785 5 17 0 -0.006800 2.534168 -0.001908 6 17 0 0.919877 -0.285064 1.774106 7 35 0 -2.626122 -0.078740 0.006933 8 35 0 0.993553 -0.355479 -1.908788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972755 0.000000 3 Cl 2.127455 4.506027 0.000000 4 Cl 2.127271 4.504079 3.550367 0.000000 5 Cl 2.083339 2.084115 3.459990 3.461177 0.000000 6 Cl 4.501337 2.128544 5.299726 6.380332 3.458472 7 Br 2.687124 2.688496 3.968527 3.969893 3.699759 8 Br 4.650492 2.290103 6.540183 5.407897 3.603743 6 7 8 6 Cl 0.000000 7 Br 3.967314 0.000000 8 Br 3.684303 4.104707 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 -1.788018 -0.237637 -0.312602 2 13 0 1.107332 0.435627 -0.282061 3 17 0 -3.312349 1.182541 -0.743389 4 17 0 -2.522954 -2.226903 -0.145345 5 17 0 -0.271297 -0.135024 -1.737147 6 17 0 1.847891 2.389222 -0.689174 7 35 0 -0.449702 0.463703 1.909483 8 35 0 2.771044 -1.124876 -0.078438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156247 0.2654686 0.2507764 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 807.6214718646 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995542 -0.094097 -0.002895 0.005724 Ang= -10.82 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37348565 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.073529802 0.009507238 0.000274985 2 13 0.006797313 -0.071177154 0.004752462 3 17 0.004824157 -0.007558034 -0.004741072 4 17 0.004854321 -0.007555516 0.004698290 5 17 0.041184914 0.041625668 0.000256687 6 17 -0.007499817 0.004860387 -0.004561712 7 35 0.027598421 0.028141640 -0.000001010 8 35 -0.004229508 0.002155771 -0.000678630 ------------------------------------------------------------------- Cartesian Forces: Max 0.073529802 RMS 0.025774608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051256590 RMS 0.015491239 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4230D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05262 0.09484 0.10709 0.12081 0.14976 Eigenvalues --- 0.17088 0.17088 0.18364 0.18637 0.19603 Eigenvalues --- 0.20058 0.20112 0.20196 0.20216 0.23676 Eigenvalues --- 1.21148 2.19922 2.67591 RFO step: Lambda=-7.96730094D-03 EMin= 5.26167406D-02 Quartic linear search produced a step of 0.84912. Iteration 1 RMS(Cart)= 0.08776831 RMS(Int)= 0.00563096 Iteration 2 RMS(Cart)= 0.00437219 RMS(Int)= 0.00294757 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00294757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02031 -0.00886 -0.08883 -0.00123 -0.09006 3.93025 R2 4.01996 -0.00884 -0.08841 -0.00142 -0.08983 3.93013 R3 3.93694 0.05085 -0.04281 0.06154 0.01848 3.95542 R4 5.07793 -0.01747 -0.15112 0.07253 -0.07838 4.99955 R5 3.93841 0.05126 -0.04276 0.06179 0.01876 3.95717 R6 4.02237 -0.00870 -0.08768 -0.00065 -0.08833 3.93404 R7 5.08052 -0.01677 -0.15068 0.07324 -0.07724 5.00328 R8 4.32767 -0.00201 -0.10691 0.09101 -0.01590 4.31177 A1 1.97428 0.00897 0.05264 0.04436 0.09317 2.06744 A2 1.92868 0.00312 0.02588 -0.00262 0.01682 1.94551 A3 1.92844 -0.00003 0.00137 -0.00861 -0.00997 1.91847 A4 1.92980 0.00321 0.02647 -0.00272 0.01721 1.94701 A5 1.92956 0.00008 0.00206 -0.00862 -0.00939 1.92017 A6 1.76196 -0.01824 -0.11743 -0.03057 -0.15033 1.61163 A7 1.92614 0.00292 0.02472 -0.00410 0.01395 1.94009 A8 1.76082 -0.01852 -0.11746 -0.03079 -0.15053 1.61029 A9 1.93485 0.00372 0.02864 -0.00066 0.02182 1.95667 A10 1.92604 -0.00009 0.00113 -0.00979 -0.01174 1.91430 A11 1.97105 0.00877 0.05106 0.04415 0.09136 2.06241 A12 1.93411 0.00035 0.00316 -0.00753 -0.00664 1.92747 A13 1.58847 0.00912 0.12809 0.03608 0.16539 1.75385 A14 1.17194 0.02764 0.10680 0.02527 0.13547 1.30740 D1 2.04348 -0.00810 -0.04965 -0.02634 -0.07677 1.96671 D2 -2.04023 0.00820 0.05024 0.02726 0.07820 -1.96203 D3 0.00249 0.00012 0.00077 0.00039 0.00094 0.00343 D4 -2.04326 0.00578 0.03458 0.02201 0.05336 -1.98991 D5 2.04081 -0.00588 -0.03492 -0.02283 -0.05444 1.98636 D6 -0.00209 -0.00011 -0.00061 -0.00031 -0.00066 -0.00276 D7 -2.03913 0.00829 0.05002 0.02818 0.07867 -1.96046 D8 -0.00249 -0.00012 -0.00077 -0.00039 -0.00093 -0.00342 D9 2.04693 -0.00797 -0.04862 -0.02560 -0.07543 1.97150 D10 0.00209 0.00011 0.00061 0.00031 0.00066 0.00276 D11 2.03881 -0.00608 -0.03549 -0.02406 -0.05615 1.98265 D12 -2.04787 0.00548 0.03261 0.02045 0.05004 -1.99783 Item Value Threshold Converged? Maximum Force 0.051257 0.000450 NO RMS Force 0.015491 0.000300 NO Maximum Displacement 0.211152 0.001800 NO RMS Displacement 0.087498 0.001200 NO Predicted change in Energy=-1.284495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.166415 2.655302 0.004951 2 13 0 0.108058 0.377439 -0.000071 3 17 0 -2.854938 3.465448 1.792454 4 17 0 -2.860262 3.463167 -1.781451 5 17 0 -0.082168 2.462821 0.003657 6 17 0 0.911610 -0.307032 1.794284 7 35 0 -2.517043 0.032996 0.009589 8 35 0 1.006339 -0.399460 -1.948310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218993 0.000000 3 Cl 2.079800 4.639859 0.000000 4 Cl 2.079736 4.637452 3.573909 0.000000 5 Cl 2.093116 2.094043 3.448667 3.450378 0.000000 6 Cl 4.631563 2.081803 5.330900 6.420849 3.444710 7 Br 2.645647 2.647620 3.882590 3.884803 3.439869 8 Br 4.818004 2.281691 6.621200 5.467937 3.631484 6 7 8 6 Cl 0.000000 7 Br 3.880259 0.000000 8 Br 3.744933 4.053962 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 -1.917581 -0.245259 -0.319621 2 13 0 1.215836 0.490046 -0.265410 3 17 0 -3.351330 1.233922 -0.605895 4 17 0 -2.542071 -2.227129 -0.232996 5 17 0 -0.298441 -0.005492 -1.624242 6 17 0 1.835542 2.461494 -0.516938 7 35 0 -0.437690 0.331260 1.796271 8 35 0 2.814254 -1.132681 -0.131511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419475 0.2666680 0.2435728 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 808.2109939837 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999525 -0.030686 -0.002462 -0.001077 Ang= -3.53 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38796200 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.052102242 -0.011105797 0.000127982 2 13 -0.009006053 -0.053776431 -0.004585010 3 17 -0.000612955 0.000940429 0.005398929 4 17 -0.000595331 0.000887544 -0.005396875 5 17 0.044897332 0.044515998 -0.000182614 6 17 0.000923839 -0.000592403 0.004938533 7 35 0.017769681 0.017786361 -0.000216480 8 35 -0.001274271 0.001344299 -0.000084465 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776431 RMS 0.020967618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047665510 RMS 0.012537260 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2799D+00 Trust test= 1.13D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06005 0.09152 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19779 0.19909 0.20474 0.23915 Eigenvalues --- 1.23957 1.92447 2.71977 RFO step: Lambda=-4.53280648D-03 EMin= 6.00472818D-02 Quartic linear search produced a step of 0.28155. Iteration 1 RMS(Cart)= 0.03639746 RMS(Int)= 0.00115756 Iteration 2 RMS(Cart)= 0.00079386 RMS(Int)= 0.00087630 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93025 0.00521 -0.02535 0.02775 0.00240 3.93265 R2 3.93013 0.00518 -0.02529 0.02757 0.00228 3.93241 R3 3.95542 0.04767 0.00520 0.05488 0.06009 4.01550 R4 4.99955 -0.01276 -0.02207 0.06154 0.03947 5.03902 R5 3.95717 0.04740 0.00528 0.05480 0.06008 4.01725 R6 3.93404 0.00481 -0.02487 0.02482 -0.00004 3.93399 R7 5.00328 -0.01270 -0.02175 0.06164 0.03989 5.04317 R8 4.31177 -0.00089 -0.00448 -0.02965 -0.03412 4.27765 A1 2.06744 0.00339 0.02623 0.02552 0.05094 2.11838 A2 1.94551 -0.00067 0.00474 -0.00603 -0.00314 1.94237 A3 1.91847 -0.00011 -0.00281 -0.00571 -0.00950 1.90897 A4 1.94701 -0.00079 0.00484 -0.00675 -0.00380 1.94321 A5 1.92017 -0.00031 -0.00264 -0.00667 -0.01036 1.90981 A6 1.61163 -0.00305 -0.04232 -0.00931 -0.05238 1.55925 A7 1.94009 -0.00051 0.00393 -0.00484 -0.00277 1.93732 A8 1.61029 -0.00300 -0.04238 -0.00929 -0.05240 1.55789 A9 1.95667 -0.00090 0.00614 -0.00748 -0.00311 1.95356 A10 1.91430 0.00006 -0.00331 -0.00426 -0.00861 1.90569 A11 2.06241 0.00310 0.02572 0.02347 0.04837 2.11079 A12 1.92747 -0.00018 -0.00187 -0.00588 -0.00866 1.91881 A13 1.75385 -0.00993 0.04656 0.00991 0.05722 1.81108 A14 1.30740 0.01598 0.03814 0.00869 0.04755 1.35496 D1 1.96671 -0.00176 -0.02161 -0.01244 -0.03382 1.93289 D2 -1.96203 0.00171 0.02202 0.01203 0.03377 -1.92826 D3 0.00343 -0.00015 0.00026 -0.00083 -0.00059 0.00283 D4 -1.98991 0.00211 0.01502 0.01223 0.02616 -1.96375 D5 1.98636 -0.00211 -0.01533 -0.01190 -0.02609 1.96028 D6 -0.00276 0.00009 -0.00019 0.00067 0.00052 -0.00224 D7 -1.96046 0.00149 0.02215 0.01047 0.03233 -1.92813 D8 -0.00342 0.00015 -0.00026 0.00082 0.00059 -0.00283 D9 1.97150 -0.00161 -0.02124 -0.01154 -0.03262 1.93888 D10 0.00276 -0.00009 0.00019 -0.00067 -0.00052 0.00224 D11 1.98265 -0.00185 -0.01581 -0.01052 -0.02523 1.95743 D12 -1.99783 0.00221 0.01409 0.01271 0.02576 -1.97207 Item Value Threshold Converged? Maximum Force 0.047666 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 0.094212 0.001800 NO RMS Displacement 0.036539 0.001200 NO Predicted change in Energy=-3.093876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.204957 2.703596 0.004039 2 13 0 0.157913 0.336908 -0.001806 3 17 0 -2.870867 3.473446 1.819182 4 17 0 -2.876332 3.471156 -1.809916 5 17 0 -0.095525 2.447581 0.001957 6 17 0 0.923233 -0.325852 1.817217 7 35 0 -2.495651 0.052956 0.007340 8 35 0 1.007364 -0.409109 -1.962912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344309 0.000000 3 Cl 2.081069 4.725185 0.000000 4 Cl 2.080944 4.722226 3.629103 0.000000 5 Cl 2.124912 2.125838 3.472352 3.473251 0.000000 6 Cl 4.717069 2.081780 5.369345 6.481517 3.467704 7 Br 2.666534 2.668729 3.888870 3.889914 3.390408 8 Br 4.886393 2.263635 6.664768 5.492081 3.638372 6 7 8 6 Cl 0.000000 7 Br 3.886891 0.000000 8 Br 3.781982 4.045554 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 -1.979497 -0.249669 -0.324915 2 13 0 1.278160 0.504276 -0.264596 3 17 0 -3.373201 1.274883 -0.578252 4 17 0 -2.560147 -2.246453 -0.247313 5 17 0 -0.301941 0.018677 -1.601256 6 17 0 1.855389 2.492500 -0.482730 7 35 0 -0.432165 0.306126 1.774433 8 35 0 2.820041 -1.148504 -0.142261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399261 0.2647943 0.2392059 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.7356983483 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006342 -0.000658 0.001511 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39238143 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.039675228 -0.015960911 0.000152357 2 13 -0.015521067 -0.039826864 -0.000810259 3 17 -0.000683990 0.001548341 0.003390704 4 17 -0.000675104 0.001523232 -0.003431712 5 17 0.037951678 0.037945192 -0.000085228 6 17 0.001601750 -0.000763548 0.003672125 7 35 0.015817711 0.015969409 -0.000148565 8 35 0.001184250 -0.000434850 -0.002739422 ------------------------------------------------------------------- Cartesian Forces: Max 0.039826864 RMS 0.017195808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037716368 RMS 0.010250680 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.42D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1525D+00 5.6086D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05925 0.08713 0.10049 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18446 0.19282 0.20321 0.20716 0.24942 Eigenvalues --- 1.24995 1.28617 2.73572 RFO step: Lambda=-2.29897171D-03 EMin= 5.92547647D-02 Quartic linear search produced a step of 0.96538. Iteration 1 RMS(Cart)= 0.03489231 RMS(Int)= 0.00089646 Iteration 2 RMS(Cart)= 0.00062865 RMS(Int)= 0.00062974 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93265 0.00375 0.00231 0.00416 0.00648 3.93913 R2 3.93241 0.00377 0.00220 0.00456 0.00676 3.93918 R3 4.01550 0.03769 0.05801 0.01836 0.07635 4.09185 R4 5.03902 -0.01319 0.03810 -0.01383 0.02429 5.06331 R5 4.01725 0.03772 0.05800 0.01848 0.07646 4.09371 R6 3.93399 0.00404 -0.00004 0.00890 0.00885 3.94285 R7 5.04317 -0.01299 0.03851 -0.01344 0.02508 5.06824 R8 4.27765 0.00296 -0.03294 0.04552 0.01258 4.29024 A1 2.11838 0.00056 0.04917 0.00314 0.05202 2.17040 A2 1.94237 -0.00120 -0.00303 -0.00614 -0.01027 1.93209 A3 1.90897 0.00018 -0.00917 0.00129 -0.00879 1.90018 A4 1.94321 -0.00127 -0.00367 -0.00646 -0.01127 1.93194 A5 1.90981 0.00005 -0.01000 0.00087 -0.01007 1.89975 A6 1.55925 0.00221 -0.05056 0.00939 -0.04176 1.51749 A7 1.93732 -0.00117 -0.00267 -0.00674 -0.01047 1.92685 A8 1.55789 0.00216 -0.05058 0.00926 -0.04190 1.51599 A9 1.95356 -0.00136 -0.00300 -0.00636 -0.01045 1.94311 A10 1.90569 0.00016 -0.00831 0.00031 -0.00888 1.89681 A11 2.11079 0.00068 0.04670 0.00478 0.05118 2.16197 A12 1.91881 -0.00001 -0.00836 0.00017 -0.00910 1.90971 A13 1.81108 -0.01450 0.05524 -0.01862 0.03713 1.84820 A14 1.35496 0.01013 0.04591 -0.00002 0.04654 1.40150 D1 1.93289 0.00086 -0.03265 0.00434 -0.02772 1.90517 D2 -1.92826 -0.00087 0.03260 -0.00404 0.02793 -1.90033 D3 0.00283 -0.00008 -0.00057 -0.00010 -0.00064 0.00219 D4 -1.96375 0.00046 0.02525 0.00292 0.02739 -1.93636 D5 1.96028 -0.00049 -0.02519 -0.00320 -0.02756 1.93272 D6 -0.00224 0.00003 0.00050 0.00005 0.00052 -0.00172 D7 -1.92813 -0.00082 0.03121 -0.00312 0.02751 -1.90063 D8 -0.00283 0.00008 0.00057 0.00010 0.00064 -0.00218 D9 1.93888 0.00079 -0.03149 0.00333 -0.02757 1.91131 D10 0.00224 -0.00003 -0.00050 -0.00005 -0.00052 0.00172 D11 1.95743 -0.00046 -0.02435 -0.00377 -0.02737 1.93005 D12 -1.97207 0.00059 0.02487 0.00315 0.02726 -1.94481 Item Value Threshold Converged? Maximum Force 0.037716 0.000450 NO RMS Force 0.010251 0.000300 NO Maximum Displacement 0.076172 0.001800 NO RMS Displacement 0.034929 0.001200 NO Predicted change in Energy=-2.430878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.244328 2.743799 0.004483 2 13 0 0.198222 0.297459 -0.000496 3 17 0 -2.883847 3.477420 1.847833 4 17 0 -2.887460 3.473417 -1.839228 5 17 0 -0.099990 2.443133 0.002539 6 17 0 0.927034 -0.338146 1.848335 7 35 0 -2.474468 0.074313 0.006992 8 35 0 1.010015 -0.420712 -1.995355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456971 0.000000 3 Cl 2.084496 4.798710 0.000000 4 Cl 2.084522 4.794692 3.687065 0.000000 5 Cl 2.165315 2.166300 3.496387 3.496223 0.000000 6 Cl 4.791212 2.086466 5.392714 6.532725 3.492457 7 Br 2.679389 2.682000 3.890684 3.890115 3.354024 8 Br 4.960264 2.270295 6.717714 5.511708 3.664054 6 7 8 6 Cl 0.000000 7 Br 3.889844 0.000000 8 Br 3.845472 4.049205 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 -2.036038 -0.262376 -0.323096 2 13 0 1.328442 0.529346 -0.259102 3 17 0 -3.399268 1.297871 -0.551915 4 17 0 -2.557330 -2.279540 -0.255749 5 17 0 -0.307508 0.039217 -1.591880 6 17 0 1.847314 2.540883 -0.453603 7 35 0 -0.430719 0.286488 1.750747 8 35 0 2.838839 -1.162029 -0.148687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348779 0.2629629 0.2346586 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.7604668080 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004966 -0.000576 -0.001240 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39585330 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.026784748 -0.019521406 0.000044094 2 13 -0.018687469 -0.027291950 -0.000824884 3 17 -0.000759439 0.001814886 0.000938107 4 17 -0.000751450 0.001809383 -0.000930601 5 17 0.030289510 0.030251698 -0.000100015 6 17 0.001716913 -0.000714725 0.000913142 7 35 0.013825559 0.013894691 -0.000119349 8 35 0.001151125 -0.000242577 0.000079505 ------------------------------------------------------------------- Cartesian Forces: Max 0.030289510 RMS 0.013578863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026981795 RMS 0.008160788 Search for a local minimum. Step number 10 out of a maximum of 50 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= -3.47D-03 DEPred=-2.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1525D+00 5.4041D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06048 0.08897 0.10015 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19051 0.20679 0.20929 0.26060 Eigenvalues --- 0.84138 1.25914 2.74710 RFO step: Lambda=-2.33403793D-03 EMin= 6.04752634D-02 Quartic linear search produced a step of 0.67668. Iteration 1 RMS(Cart)= 0.02060775 RMS(Int)= 0.00037751 Iteration 2 RMS(Cart)= 0.00024789 RMS(Int)= 0.00028497 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93913 0.00170 0.00438 0.00344 0.00783 3.94695 R2 3.93918 0.00169 0.00458 0.00325 0.00783 3.94700 R3 4.09185 0.02698 0.05166 0.01544 0.06704 4.15890 R4 5.06331 -0.01326 0.01644 -0.02910 -0.01261 5.05070 R5 4.09371 0.02698 0.05174 0.01541 0.06709 4.16080 R6 3.94285 0.00163 0.00599 0.00112 0.00711 3.94996 R7 5.06824 -0.01315 0.01697 -0.02893 -0.01191 5.05634 R8 4.29024 0.00042 0.00852 -0.02753 -0.01901 4.27122 A1 2.17040 -0.00220 0.03520 -0.00176 0.03336 2.20376 A2 1.93209 -0.00104 -0.00695 -0.00495 -0.01226 1.91983 A3 1.90018 0.00047 -0.00595 0.00189 -0.00451 1.89567 A4 1.93194 -0.00106 -0.00763 -0.00519 -0.01321 1.91873 A5 1.89975 0.00041 -0.00681 0.00152 -0.00576 1.89399 A6 1.51749 0.00641 -0.02826 0.01429 -0.01424 1.50325 A7 1.92685 -0.00099 -0.00709 -0.00447 -0.01191 1.91493 A8 1.51599 0.00638 -0.02835 0.01424 -0.01438 1.50162 A9 1.94311 -0.00127 -0.00707 -0.00619 -0.01365 1.92947 A10 1.89681 0.00046 -0.00601 0.00220 -0.00426 1.89255 A11 2.16197 -0.00195 0.03464 -0.00120 0.03335 2.19532 A12 1.90971 0.00022 -0.00616 0.00093 -0.00571 1.90400 A13 1.84820 -0.01730 0.02512 -0.02722 -0.00205 1.84615 A14 1.40150 0.00450 0.03149 -0.00132 0.03067 1.43217 D1 1.90517 0.00281 -0.01876 0.00665 -0.01174 1.89344 D2 -1.90033 -0.00286 0.01890 -0.00716 0.01136 -1.88896 D3 0.00219 -0.00006 -0.00044 -0.00046 -0.00087 0.00131 D4 -1.93636 -0.00113 0.01853 0.00050 0.01876 -1.91760 D5 1.93272 0.00114 -0.01865 -0.00012 -0.01846 1.91426 D6 -0.00172 0.00002 0.00035 0.00033 0.00067 -0.00105 D7 -1.90063 -0.00275 0.01861 -0.00692 0.01133 -1.88930 D8 -0.00218 0.00006 0.00044 0.00046 0.00087 -0.00131 D9 1.91131 0.00272 -0.01866 0.00658 -0.01169 1.89962 D10 0.00172 -0.00002 -0.00035 -0.00033 -0.00067 0.00105 D11 1.93005 0.00113 -0.01852 -0.00006 -0.01831 1.91174 D12 -1.94481 -0.00097 0.01845 0.00108 0.01923 -1.92558 Item Value Threshold Converged? Maximum Force 0.026982 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.046424 0.001800 NO RMS Displacement 0.020532 0.001200 NO Predicted change in Energy=-1.783150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.267180 2.757368 0.003784 2 13 0 0.213495 0.272893 -0.001403 3 17 0 -2.886758 3.470431 1.866597 4 17 0 -2.889998 3.465661 -1.859797 5 17 0 -0.087392 2.454038 0.001006 6 17 0 0.922383 -0.343267 1.865913 7 35 0 -2.456029 0.091334 0.004972 8 35 0 0.996660 -0.417775 -2.005970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510896 0.000000 3 Cl 2.088638 4.829622 0.000000 4 Cl 2.088663 4.824839 3.726398 0.000000 5 Cl 2.200793 2.201802 3.514247 3.512915 0.000000 6 Cl 4.822321 2.090226 5.390163 6.551573 3.510333 7 Br 2.672715 2.675699 3.881942 3.879662 3.345569 8 Br 4.977278 2.260234 6.722787 5.496232 3.667483 6 7 8 6 Cl 0.000000 7 Br 3.881450 0.000000 8 Br 3.873311 4.027921 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 -2.060524 -0.266971 -0.313622 2 13 0 1.355641 0.540443 -0.248090 3 17 0 -3.402492 1.318780 -0.530242 4 17 0 -2.546237 -2.297575 -0.256662 5 17 0 -0.306991 0.049186 -1.605387 6 17 0 1.840599 2.565383 -0.431058 7 35 0 -0.425419 0.272366 1.730627 8 35 0 2.831721 -1.168461 -0.150650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324181 0.2638848 0.2336631 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9239870606 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003171 -0.000436 -0.000176 Ang= -0.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39871569 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.017262278 -0.020555253 0.000020948 2 13 -0.020869436 -0.016731908 0.002436951 3 17 -0.000859290 0.001741682 -0.001006646 4 17 -0.000869257 0.001777318 0.001002612 5 17 0.023550269 0.023776596 -0.000002381 6 17 0.001649314 -0.000822271 -0.000777173 7 35 0.012174005 0.012394026 -0.000020406 8 35 0.002486673 -0.001580188 -0.001653903 ------------------------------------------------------------------- Cartesian Forces: Max 0.023776596 RMS 0.010971204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019058112 RMS 0.006793278 Search for a local minimum. Step number 11 out of a maximum of 50 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= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1525D+00 3.8067D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05818 0.09312 0.10291 0.10667 0.16982 Eigenvalues --- 0.17088 0.17095 0.17774 0.17940 0.18040 Eigenvalues --- 0.18145 0.18768 0.20834 0.21021 0.27474 Eigenvalues --- 0.44904 1.26369 2.75008 RFO step: Lambda=-2.94824649D-03 EMin= 5.81783267D-02 Quartic linear search produced a step of 1.53007. Iteration 1 RMS(Cart)= 0.03671852 RMS(Int)= 0.00070924 Iteration 2 RMS(Cart)= 0.00108073 RMS(Int)= 0.00025215 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94695 -0.00005 0.01198 -0.00197 0.01000 3.95696 R2 3.94700 -0.00003 0.01198 -0.00170 0.01027 3.95727 R3 4.15890 0.01886 0.10258 0.00740 0.10986 4.26876 R4 5.05070 -0.01297 -0.01930 -0.06319 -0.08239 4.96831 R5 4.16080 0.01906 0.10265 0.00751 0.11005 4.27085 R6 3.94996 0.00011 0.01087 -0.00058 0.01030 3.96025 R7 5.05634 -0.01271 -0.01822 -0.06266 -0.08078 4.97556 R8 4.27122 0.00281 -0.02909 0.03945 0.01036 4.28159 A1 2.20376 -0.00399 0.05105 -0.00715 0.04375 2.24751 A2 1.91983 -0.00050 -0.01876 -0.00223 -0.02116 1.89867 A3 1.89567 0.00063 -0.00690 0.00291 -0.00444 1.89123 A4 1.91873 -0.00043 -0.02021 -0.00218 -0.02263 1.89610 A5 1.89399 0.00070 -0.00882 0.00302 -0.00622 1.88776 A6 1.50325 0.00796 -0.02179 0.01338 -0.00863 1.49461 A7 1.91493 -0.00055 -0.01823 -0.00271 -0.02112 1.89382 A8 1.50162 0.00785 -0.02200 0.01322 -0.00898 1.49264 A9 1.92947 -0.00057 -0.02089 -0.00234 -0.02348 1.90599 A10 1.89255 0.00052 -0.00652 0.00209 -0.00487 1.88768 A11 2.19532 -0.00363 0.05103 -0.00582 0.04506 2.24039 A12 1.90400 0.00050 -0.00873 0.00264 -0.00656 1.89745 A13 1.84615 -0.01698 -0.00314 -0.03098 -0.03440 1.81175 A14 1.43217 0.00117 0.04693 0.00439 0.05201 1.48418 D1 1.89344 0.00354 -0.01796 0.00773 -0.00991 1.88353 D2 -1.88896 -0.00357 0.01738 -0.00801 0.00907 -1.87989 D3 0.00131 0.00002 -0.00134 -0.00009 -0.00136 -0.00005 D4 -1.91760 -0.00219 0.02870 -0.00221 0.02644 -1.89116 D5 1.91426 0.00219 -0.02825 0.00232 -0.02581 1.88845 D6 -0.00105 -0.00003 0.00103 0.00005 0.00109 0.00004 D7 -1.88930 -0.00333 0.01733 -0.00670 0.01031 -1.87899 D8 -0.00131 -0.00002 0.00134 0.00009 0.00136 0.00005 D9 1.89962 0.00342 -0.01789 0.00771 -0.00985 1.88977 D10 0.00105 0.00003 -0.00103 -0.00005 -0.00109 -0.00004 D11 1.91174 0.00206 -0.02802 0.00154 -0.02642 1.88532 D12 -1.92558 -0.00210 0.02943 -0.00225 0.02706 -1.89852 Item Value Threshold Converged? Maximum Force 0.019058 0.000450 NO RMS Force 0.006793 0.000300 NO Maximum Displacement 0.080888 0.001800 NO RMS Displacement 0.036672 0.001200 NO Predicted change in Energy=-2.840750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.295556 2.759990 0.003932 2 13 0 0.217421 0.243644 0.000337 3 17 0 -2.888661 3.446782 1.891017 4 17 0 -2.889797 3.439960 -1.885450 5 17 0 -0.053132 2.487427 0.000739 6 17 0 0.898238 -0.344657 1.893019 7 35 0 -2.413226 0.133507 0.003946 8 35 0 0.969893 -0.415970 -2.032438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556271 0.000000 3 Cl 2.093930 4.845875 0.000000 4 Cl 2.094098 4.840190 3.776473 0.000000 5 Cl 2.258931 2.260036 3.540302 3.537188 0.000000 6 Cl 4.838161 2.095675 5.358695 6.553576 3.536457 7 Br 2.629117 2.632954 3.842508 3.837912 3.333316 8 Br 4.989657 2.265718 6.723302 5.457748 3.689187 6 7 8 6 Cl 0.000000 7 Br 3.842269 0.000000 8 Br 3.926758 3.986762 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 -2.079905 -0.280509 -0.287199 2 13 0 1.373557 0.565967 -0.222833 3 17 0 -3.404720 1.329023 -0.484220 4 17 0 -2.503981 -2.330843 -0.248016 5 17 0 -0.308809 0.064564 -1.646210 6 17 0 1.797312 2.611690 -0.388064 7 35 0 -0.418560 0.250419 1.680110 8 35 0 2.827871 -1.169743 -0.146936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311484 0.2672130 0.2332374 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7847292460 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004516 -0.000721 -0.003140 Ang= -0.64 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40297192 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.003721784 -0.019532463 -0.000092403 2 13 -0.019865900 -0.003242761 0.002729285 3 17 -0.001287004 0.001737808 -0.003238734 4 17 -0.001322803 0.001821947 0.003265305 5 17 0.013926810 0.014144419 0.000047404 6 17 0.001647113 -0.001240362 -0.003044045 7 35 0.008086502 0.008295069 0.000077195 8 35 0.002537065 -0.001983657 0.000255994 ------------------------------------------------------------------- Cartesian Forces: Max 0.019865900 RMS 0.007613246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015048326 RMS 0.005358110 Search for a local minimum. Step number 12 out of a maximum of 50 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= -4.26D-03 DEPred=-2.84D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1525D+00 6.7860D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05024 0.09241 0.10320 0.10699 0.17088 Eigenvalues --- 0.17093 0.17108 0.17701 0.17821 0.17977 Eigenvalues --- 0.18040 0.18267 0.20985 0.21102 0.27630 Eigenvalues --- 0.36227 1.26900 2.74910 RFO step: Lambda=-2.75522610D-03 EMin= 5.02364141D-02 Quartic linear search produced a step of 0.77555. Iteration 1 RMS(Cart)= 0.03557059 RMS(Int)= 0.00068203 Iteration 2 RMS(Cart)= 0.00125119 RMS(Int)= 0.00012311 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95696 -0.00199 0.00776 -0.00094 0.00681 3.96377 R2 3.95727 -0.00198 0.00797 -0.00103 0.00694 3.96421 R3 4.26876 0.00805 0.08520 0.00136 0.08664 4.35540 R4 4.96831 -0.01062 -0.06389 -0.04865 -0.11261 4.85570 R5 4.27085 0.00823 0.08535 0.00134 0.08676 4.35761 R6 3.96025 -0.00187 0.00799 -0.00167 0.00631 3.96656 R7 4.97556 -0.01040 -0.06265 -0.04845 -0.11116 4.86440 R8 4.28159 0.00119 0.00804 -0.01438 -0.00634 4.27525 A1 2.24751 -0.00641 0.03393 -0.02048 0.01320 2.26071 A2 1.89867 0.00052 -0.01641 0.00207 -0.01447 1.88420 A3 1.89123 0.00089 -0.00344 0.00437 0.00079 1.89202 A4 1.89610 0.00069 -0.01755 0.00245 -0.01527 1.88083 A5 1.88776 0.00109 -0.00483 0.00488 -0.00004 1.88772 A6 1.49461 0.00929 -0.00670 0.02398 0.01726 1.51188 A7 1.89382 0.00048 -0.01638 0.00242 -0.01408 1.87973 A8 1.49264 0.00920 -0.00696 0.02389 0.01692 1.50956 A9 1.90599 0.00054 -0.01821 0.00139 -0.01700 1.88899 A10 1.88768 0.00079 -0.00378 0.00447 0.00055 1.88822 A11 2.24039 -0.00605 0.03495 -0.01971 0.01500 2.25538 A12 1.89745 0.00091 -0.00509 0.00436 -0.00083 1.89661 A13 1.81175 -0.01505 -0.02668 -0.03860 -0.06497 1.74679 A14 1.48418 -0.00344 0.04034 -0.00927 0.03078 1.51496 D1 1.88353 0.00411 -0.00768 0.01254 0.00481 1.88834 D2 -1.87989 -0.00417 0.00703 -0.01325 -0.00614 -1.88603 D3 -0.00005 0.00007 -0.00106 -0.00013 -0.00113 -0.00118 D4 -1.89116 -0.00364 0.02050 -0.00998 0.01057 -1.88059 D5 1.88845 0.00368 -0.02002 0.01050 -0.00951 1.87894 D6 0.00004 -0.00005 0.00085 0.00011 0.00100 0.00105 D7 -1.87899 -0.00391 0.00799 -0.01245 -0.00443 -1.88342 D8 0.00005 -0.00007 0.00106 0.00013 0.00113 0.00118 D9 1.88977 0.00405 -0.00764 0.01294 0.00523 1.89500 D10 -0.00004 0.00005 -0.00085 -0.00011 -0.00100 -0.00104 D11 1.88532 0.00351 -0.02049 0.01018 -0.01036 1.87496 D12 -1.89852 -0.00359 0.02098 -0.00963 0.01135 -1.88717 Item Value Threshold Converged? Maximum Force 0.015048 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.090624 0.001800 NO RMS Displacement 0.035875 0.001200 NO Predicted change in Energy=-2.167790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.300954 2.737520 0.003445 2 13 0 0.196604 0.237001 0.000504 3 17 0 -2.886478 3.416584 1.899675 4 17 0 -2.887439 3.409578 -1.895240 5 17 0 -0.005176 2.534102 -0.000804 6 17 0 0.868735 -0.343529 1.902367 7 35 0 -2.376630 0.169107 0.002450 8 35 0 0.936519 -0.409679 -2.037295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534176 0.000000 3 Cl 2.097536 4.818921 0.000000 4 Cl 2.097768 4.813565 3.794922 0.000000 5 Cl 2.304777 2.305947 3.562654 3.558481 0.000000 6 Cl 4.810998 2.099014 5.314140 6.528130 3.559009 7 Br 2.569527 2.574130 3.795459 3.789829 3.349180 8 Br 4.954867 2.262364 6.689942 5.406436 3.701342 6 7 8 6 Cl 0.000000 7 Br 3.795376 0.000000 8 Br 3.940801 3.933511 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 -2.065195 -0.284576 -0.259567 2 13 0 1.362328 0.574957 -0.198818 3 17 0 -3.390698 1.330678 -0.443014 4 17 0 -2.465347 -2.343641 -0.231968 5 17 0 -0.307367 0.070792 -1.707237 6 17 0 1.761337 2.630016 -0.351738 7 35 0 -0.410499 0.235099 1.636320 8 35 0 2.809715 -1.162765 -0.138141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331721 0.2720063 0.2355796 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 785.9314748314 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002652 -0.000519 -0.002114 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630893 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.004614302 -0.014562293 -0.000140602 2 13 -0.015576733 0.005561182 0.004311849 3 17 -0.001529643 0.001521583 -0.004260853 4 17 -0.001578881 0.001632277 0.004289843 5 17 0.005650855 0.005992317 0.000150395 6 17 0.001452959 -0.001494060 -0.003974973 7 35 0.003918654 0.004174245 0.000184447 8 35 0.003048487 -0.002825251 -0.000560105 ------------------------------------------------------------------- Cartesian Forces: Max 0.015576733 RMS 0.005440223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010355022 RMS 0.004255103 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.34D-03 DEPred=-2.17D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1525D+00 6.5644D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04267 0.09427 0.10232 0.10738 0.17075 Eigenvalues --- 0.17088 0.17093 0.17411 0.17839 0.17916 Eigenvalues --- 0.18038 0.18241 0.20932 0.21052 0.26028 Eigenvalues --- 0.32846 1.27012 2.74088 RFO step: Lambda=-1.89891977D-03 EMin= 4.26672557D-02 Quartic linear search produced a step of 0.76560. Iteration 1 RMS(Cart)= 0.03267509 RMS(Int)= 0.00075601 Iteration 2 RMS(Cart)= 0.00091645 RMS(Int)= 0.00037056 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96377 -0.00293 0.00522 -0.00530 -0.00009 3.96368 R2 3.96421 -0.00292 0.00531 -0.00530 0.00001 3.96421 R3 4.35540 0.00093 0.06633 -0.01034 0.05631 4.41171 R4 4.85570 -0.00693 -0.08621 -0.01724 -0.10374 4.75196 R5 4.35761 0.00122 0.06642 -0.01029 0.05644 4.41405 R6 3.96656 -0.00272 0.00483 -0.00497 -0.00013 3.96643 R7 4.86440 -0.00668 -0.08510 -0.01721 -0.10261 4.76179 R8 4.27525 0.00231 -0.00485 0.01902 0.01417 4.28942 A1 2.26071 -0.00728 0.01011 -0.02963 -0.01975 2.24096 A2 1.88420 0.00134 -0.01108 0.00797 -0.00339 1.88081 A3 1.89202 0.00103 0.00061 0.00536 0.00591 1.89793 A4 1.88083 0.00159 -0.01169 0.00879 -0.00323 1.87760 A5 1.88772 0.00134 -0.00003 0.00644 0.00638 1.89410 A6 1.51188 0.00779 0.01322 0.02039 0.03361 1.54549 A7 1.87973 0.00125 -0.01078 0.00775 -0.00330 1.87643 A8 1.50956 0.00766 0.01295 0.02033 0.03328 1.54284 A9 1.88899 0.00155 -0.01301 0.00870 -0.00462 1.88438 A10 1.88822 0.00089 0.00042 0.00491 0.00527 1.89350 A11 2.25538 -0.00699 0.01148 -0.02914 -0.01789 2.23749 A12 1.89661 0.00126 -0.00064 0.00651 0.00588 1.90249 A13 1.74679 -0.01036 -0.04974 -0.02396 -0.07234 1.67444 A14 1.51496 -0.00509 0.02357 -0.01676 0.00545 1.52041 D1 1.88834 0.00378 0.00368 0.01300 0.01656 1.90490 D2 -1.88603 -0.00383 -0.00470 -0.01317 -0.01773 -1.90376 D3 -0.00118 0.00012 -0.00087 0.00044 -0.00040 -0.00158 D4 -1.88059 -0.00414 0.00810 -0.01577 -0.00780 -1.88839 D5 1.87894 0.00416 -0.00728 0.01577 0.00866 1.88759 D6 0.00105 -0.00011 0.00077 -0.00039 0.00041 0.00146 D7 -1.88342 -0.00353 -0.00339 -0.01232 -0.01559 -1.89901 D8 0.00118 -0.00012 0.00086 -0.00044 0.00040 0.00158 D9 1.89500 0.00378 0.00401 0.01346 0.01728 1.91229 D10 -0.00104 0.00011 -0.00077 0.00039 -0.00041 -0.00146 D11 1.87496 0.00395 -0.00793 0.01535 0.00752 1.88248 D12 -1.88717 -0.00415 0.00869 -0.01592 -0.00738 -1.89455 Item Value Threshold Converged? Maximum Force 0.010355 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.092094 0.001800 NO RMS Displacement 0.032946 0.001200 NO Predicted change in Energy=-1.741928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.288178 2.704411 0.003753 2 13 0 0.163585 0.250126 0.001670 3 17 0 -2.889198 3.394147 1.891212 4 17 0 -2.890721 3.387871 -1.885816 5 17 0 0.043224 2.582836 -0.000894 6 17 0 0.844407 -0.345077 1.895813 7 35 0 -2.355546 0.190683 0.002946 8 35 0 0.917607 -0.414314 -2.033582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469101 0.000000 3 Cl 2.097489 4.772287 0.000000 4 Cl 2.097772 4.768316 3.777033 0.000000 5 Cl 2.334574 2.335815 3.582931 3.578973 0.000000 6 Cl 4.763650 2.098943 5.284092 6.495137 3.579395 7 Br 2.514631 2.519832 3.756662 3.751779 3.387699 8 Br 4.914696 2.269864 6.663344 5.383476 3.725490 6 7 8 6 Cl 0.000000 7 Br 3.756286 0.000000 8 Br 3.930687 3.902178 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 -2.032593 -0.281612 -0.239772 2 13 0 1.329012 0.573471 -0.183998 3 17 0 -3.379416 1.316924 -0.413575 4 17 0 -2.447266 -2.337828 -0.213938 5 17 0 -0.307583 0.070568 -1.772922 6 17 0 1.738989 2.626959 -0.327765 7 35 0 -0.406997 0.228840 1.609618 8 35 0 2.803176 -1.151604 -0.127092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367739 0.2747985 0.2381110 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7532548535 Hartrees. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000697 -0.000222 -0.001532 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40869117 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.008263211 -0.007414756 -0.000181979 2 13 -0.008097385 0.008780098 0.002540214 3 17 -0.001441247 0.001198077 -0.003699941 4 17 -0.001479586 0.001288281 0.003757855 5 17 -0.001102745 -0.000850786 0.000155649 6 17 0.001167558 -0.001434167 -0.003515423 7 35 0.000561143 0.000642509 0.000173369 8 35 0.002129051 -0.002209255 0.000770256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780098 RMS 0.003742116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366740 RMS 0.002982065 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.38D-03 DEPred=-1.74D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1525D+00 5.8194D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04516 0.09081 0.10452 0.10770 0.16410 Eigenvalues --- 0.16908 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18227 0.18540 0.20717 0.20901 0.23426 Eigenvalues --- 0.29112 1.26769 2.72835 RFO step: Lambda=-1.15952884D-03 EMin= 4.51621239D-02 Quartic linear search produced a step of 0.54133. Iteration 1 RMS(Cart)= 0.02399766 RMS(Int)= 0.00049294 Iteration 2 RMS(Cart)= 0.00038006 RMS(Int)= 0.00029940 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96368 -0.00252 -0.00005 -0.00369 -0.00374 3.95994 R2 3.96421 -0.00254 0.00000 -0.00395 -0.00395 3.96027 R3 4.41171 -0.00344 0.03048 -0.02286 0.00782 4.41952 R4 4.75196 -0.00261 -0.05616 0.00698 -0.04935 4.70262 R5 4.41405 -0.00323 0.03055 -0.02287 0.00787 4.42192 R6 3.96643 -0.00239 -0.00007 -0.00375 -0.00382 3.96260 R7 4.76179 -0.00253 -0.05555 0.00663 -0.04909 4.71270 R8 4.28942 0.00066 0.00767 -0.00550 0.00217 4.29159 A1 2.24096 -0.00637 -0.01069 -0.02939 -0.04016 2.20080 A2 1.88081 0.00166 -0.00184 0.00964 0.00741 1.88822 A3 1.89793 0.00105 0.00320 0.00557 0.00848 1.90641 A4 1.87760 0.00189 -0.00175 0.01049 0.00833 1.88593 A5 1.89410 0.00132 0.00345 0.00657 0.00972 1.90382 A6 1.54549 0.00430 0.01820 0.01225 0.03028 1.57577 A7 1.87643 0.00163 -0.00179 0.00979 0.00763 1.88407 A8 1.54284 0.00423 0.01801 0.01229 0.03013 1.57297 A9 1.88438 0.00188 -0.00250 0.01044 0.00754 1.89192 A10 1.89350 0.00096 0.00285 0.00551 0.00808 1.90158 A11 2.23749 -0.00621 -0.00968 -0.02935 -0.03911 2.19838 A12 1.90249 0.00128 0.00318 0.00647 0.00938 1.91187 A13 1.67444 -0.00437 -0.03916 -0.00644 -0.04460 1.62984 A14 1.52041 -0.00416 0.00295 -0.01809 -0.01581 1.50460 D1 1.90490 0.00278 0.00896 0.01119 0.02033 1.92524 D2 -1.90376 -0.00284 -0.00960 -0.01131 -0.02109 -1.92485 D3 -0.00158 0.00011 -0.00022 0.00046 0.00026 -0.00132 D4 -1.88839 -0.00345 -0.00422 -0.01540 -0.01991 -1.90830 D5 1.88759 0.00349 0.00469 0.01542 0.02042 1.90801 D6 0.00146 -0.00010 0.00022 -0.00043 -0.00022 0.00124 D7 -1.89901 -0.00262 -0.00844 -0.01101 -0.01962 -1.91863 D8 0.00158 -0.00011 0.00022 -0.00046 -0.00026 0.00132 D9 1.91229 0.00282 0.00936 0.01136 0.02087 1.93316 D10 -0.00146 0.00010 -0.00022 0.00043 0.00022 -0.00124 D11 1.88248 0.00335 0.00407 0.01542 0.01976 1.90224 D12 -1.89455 -0.00350 -0.00399 -0.01554 -0.01983 -1.91438 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050648 0.001800 NO RMS Displacement 0.024062 0.001200 NO Predicted change in Energy=-9.503612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.268264 2.679105 0.003766 2 13 0 0.138057 0.270667 0.001208 3 17 0 -2.897522 3.391165 1.871432 4 17 0 -2.900979 3.386901 -1.864545 5 17 0 0.069409 2.609638 -0.001142 6 17 0 0.840696 -0.353316 1.875779 7 35 0 -2.354558 0.192085 0.003312 8 35 0 0.918342 -0.425563 -2.014707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404550 0.000000 3 Cl 2.095512 4.738141 0.000000 4 Cl 2.095683 4.735788 3.735981 0.000000 5 Cl 2.338710 2.339979 3.594440 3.591604 0.000000 6 Cl 4.729233 2.096920 5.291071 6.479149 3.591213 7 Br 2.488517 2.493854 3.744168 3.740898 3.423478 8 Br 4.885453 2.271011 6.650586 5.398578 3.739996 6 7 8 6 Cl 0.000000 7 Br 3.743426 0.000000 8 Br 3.891931 3.894324 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 -2.003348 -0.267403 -0.234681 2 13 0 1.299493 0.556907 -0.182594 3 17 0 -3.373246 1.309100 -0.405529 4 17 0 -2.469630 -2.310315 -0.203378 5 17 0 -0.307658 0.065003 -1.810660 6 17 0 1.757687 2.598338 -0.322918 7 35 0 -0.406061 0.230774 1.607386 8 35 0 2.801161 -1.145623 -0.120334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417838 0.2745165 0.2396610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.2961115839 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000821 0.000027 0.001625 Ang= 0.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41002080 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.007365144 -0.002467662 -0.000140900 2 13 -0.003059685 0.007742564 0.001685449 3 17 -0.001021657 0.000790325 -0.002306155 4 17 -0.001040693 0.000846449 0.002354712 5 17 -0.004102072 -0.003875898 0.000138344 6 17 0.000778571 -0.001029312 -0.002206815 7 35 -0.000403990 -0.000401362 0.000131443 8 35 0.001484383 -0.001605104 0.000343922 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742564 RMS 0.002817203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004517782 RMS 0.001943986 Search for a local minimum. Step number 15 out of a maximum of 50 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= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1525D+00 3.8018D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04669 0.08026 0.10317 0.10778 0.15572 Eigenvalues --- 0.16642 0.17088 0.17098 0.18376 0.18418 Eigenvalues --- 0.18457 0.18919 0.19883 0.20463 0.20746 Eigenvalues --- 0.28685 1.26346 2.71787 RFO step: Lambda=-6.17143241D-04 EMin= 4.66858728D-02 Quartic linear search produced a step of 0.74841. Iteration 1 RMS(Cart)= 0.02384991 RMS(Int)= 0.00051714 Iteration 2 RMS(Cart)= 0.00040835 RMS(Int)= 0.00028724 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95994 -0.00148 -0.00280 -0.00131 -0.00411 3.95583 R2 3.96027 -0.00150 -0.00295 -0.00147 -0.00442 3.95584 R3 4.41952 -0.00452 0.00585 -0.03134 -0.02543 4.39409 R4 4.70262 -0.00037 -0.03693 0.01105 -0.02593 4.67669 R5 4.42192 -0.00432 0.00589 -0.03134 -0.02540 4.39652 R6 3.96260 -0.00141 -0.00286 -0.00134 -0.00420 3.95841 R7 4.71270 -0.00037 -0.03674 0.01061 -0.02618 4.68652 R8 4.29159 0.00070 0.00162 0.00770 0.00932 4.30091 A1 2.20080 -0.00423 -0.03006 -0.01823 -0.04829 2.15250 A2 1.88822 0.00140 0.00555 0.00836 0.01351 1.90173 A3 1.90641 0.00086 0.00634 0.00406 0.00996 1.91637 A4 1.88593 0.00156 0.00623 0.00899 0.01479 1.90072 A5 1.90382 0.00105 0.00728 0.00472 0.01154 1.91536 A6 1.57577 0.00112 0.02266 -0.00255 0.01985 1.59563 A7 1.88407 0.00139 0.00571 0.00837 0.01370 1.89776 A8 1.57297 0.00108 0.02255 -0.00246 0.01983 1.59281 A9 1.89192 0.00162 0.00564 0.00951 0.01473 1.90664 A10 1.90158 0.00080 0.00605 0.00393 0.00955 1.91113 A11 2.19838 -0.00419 -0.02927 -0.01871 -0.04799 2.15039 A12 1.91187 0.00106 0.00702 0.00494 0.01151 1.92338 A13 1.62984 -0.00025 -0.03338 0.01200 -0.02086 1.60898 A14 1.50460 -0.00195 -0.01184 -0.00699 -0.01882 1.48577 D1 1.92524 0.00158 0.01522 0.00496 0.02053 1.94577 D2 -1.92485 -0.00161 -0.01578 -0.00474 -0.02090 -1.94575 D3 -0.00132 0.00009 0.00019 0.00050 0.00071 -0.00061 D4 -1.90830 -0.00211 -0.01490 -0.00897 -0.02418 -1.93248 D5 1.90801 0.00213 0.01528 0.00876 0.02437 1.93238 D6 0.00124 -0.00008 -0.00016 -0.00048 -0.00066 0.00058 D7 -1.91863 -0.00147 -0.01469 -0.00481 -0.01985 -1.93848 D8 0.00132 -0.00009 -0.00019 -0.00049 -0.00071 0.00061 D9 1.93316 0.00163 0.01562 0.00509 0.02107 1.95422 D10 -0.00124 0.00008 0.00016 0.00048 0.00066 -0.00058 D11 1.90224 0.00205 0.01479 0.00896 0.02405 1.92629 D12 -1.91438 -0.00219 -0.01484 -0.00940 -0.02457 -1.93895 Item Value Threshold Converged? Maximum Force 0.004518 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050313 0.001800 NO RMS Displacement 0.023976 0.001200 NO Predicted change in Energy=-6.238440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.248870 2.662191 0.004040 2 13 0 0.120158 0.291473 0.000707 3 17 0 -2.911257 3.401339 1.847126 4 17 0 -2.916766 3.399197 -1.837920 5 17 0 0.075948 2.617592 -0.000670 6 17 0 0.849651 -0.366448 1.850771 7 35 0 -2.357754 0.189791 0.004303 8 35 0 0.934070 -0.444452 -1.993256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351508 0.000000 3 Cl 2.093338 4.719111 0.000000 4 Cl 2.093343 4.718199 3.685051 0.000000 5 Cl 2.325251 2.326539 3.598890 3.597602 0.000000 6 Cl 4.709979 2.094698 5.323595 6.478613 3.595962 7 Br 2.474796 2.479999 3.743849 3.742535 3.437608 8 Br 4.875606 2.275945 6.657716 5.443043 3.752717 6 7 8 6 Cl 0.000000 7 Br 3.742498 0.000000 8 Br 3.845745 3.902385 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 -1.982261 -0.250486 -0.236122 2 13 0 1.275077 0.536891 -0.187197 3 17 0 -3.376479 1.301651 -0.406675 4 17 0 -2.513785 -2.274841 -0.196763 5 17 0 -0.309865 0.058551 -1.821802 6 17 0 1.795355 2.561160 -0.326497 7 35 0 -0.407423 0.236350 1.609818 8 35 0 2.809553 -1.142468 -0.116027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489890 0.2722923 0.2398053 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.1032596776 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001445 0.000098 0.002727 Ang= 0.35 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41081982 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.004024779 0.000764383 -0.000060596 2 13 0.000646526 0.003967722 0.000027210 3 17 -0.000449046 0.000349128 -0.000661232 4 17 -0.000447707 0.000369705 0.000682509 5 17 -0.003867001 -0.003740018 0.000063254 6 17 0.000362385 -0.000472607 -0.000681189 7 35 -0.000669266 -0.000759818 0.000046174 8 35 0.000399331 -0.000478495 0.000583870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024779 RMS 0.001658726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238628 RMS 0.001055794 Search for a local minimum. Step number 16 out of a maximum of 50 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 16 DE= -7.99D-04 DEPred=-6.24D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1525D+00 3.5905D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+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 --- 0.04793 0.06192 0.10245 0.10781 0.13353 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18748 0.19233 0.20234 0.20605 Eigenvalues --- 0.29117 1.25902 2.71017 RFO step: Lambda=-2.60763926D-04 EMin= 4.79260955D-02 Quartic linear search produced a step of 0.42659. Iteration 1 RMS(Cart)= 0.01581226 RMS(Int)= 0.00014739 Iteration 2 RMS(Cart)= 0.00014280 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95583 -0.00032 -0.00175 0.00040 -0.00135 3.95449 R2 3.95584 -0.00033 -0.00189 0.00035 -0.00154 3.95431 R3 4.39409 -0.00324 -0.01085 -0.02319 -0.03404 4.36005 R4 4.67669 0.00087 -0.01106 0.01966 0.00859 4.68528 R5 4.39652 -0.00312 -0.01083 -0.02321 -0.03404 4.36248 R6 3.95841 -0.00033 -0.00179 0.00027 -0.00152 3.95688 R7 4.68652 0.00078 -0.01117 0.01925 0.00808 4.69459 R8 4.30091 -0.00021 0.00398 -0.00379 0.00019 4.30110 A1 2.15250 -0.00157 -0.02060 -0.00457 -0.02517 2.12733 A2 1.90173 0.00076 0.00576 0.00419 0.00985 1.91158 A3 1.91637 0.00052 0.00425 0.00126 0.00537 1.92174 A4 1.90072 0.00081 0.00631 0.00438 0.01058 1.91129 A5 1.91536 0.00058 0.00492 0.00143 0.00621 1.92157 A6 1.59563 -0.00084 0.00847 -0.00723 0.00115 1.59678 A7 1.89776 0.00079 0.00584 0.00431 0.01005 1.90781 A8 1.59281 -0.00085 0.00846 -0.00712 0.00126 1.59406 A9 1.90664 0.00088 0.00628 0.00495 0.01111 1.91775 A10 1.91113 0.00051 0.00408 0.00141 0.00535 1.91649 A11 2.15039 -0.00166 -0.02047 -0.00541 -0.02588 2.12451 A12 1.92338 0.00061 0.00491 0.00163 0.00639 1.92977 A13 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61700 A14 1.48577 -0.00009 -0.00803 -0.00246 -0.01043 1.47534 D1 1.94577 0.00039 0.00876 -0.00047 0.00841 1.95417 D2 -1.94575 -0.00040 -0.00891 0.00074 -0.00830 -1.95404 D3 -0.00061 0.00003 0.00030 0.00025 0.00056 -0.00005 D4 -1.93248 -0.00060 -0.01032 -0.00210 -0.01250 -1.94497 D5 1.93238 0.00061 0.01040 0.00186 0.01235 1.94474 D6 0.00058 -0.00003 -0.00028 -0.00024 -0.00053 0.00005 D7 -1.93848 -0.00039 -0.00847 0.00023 -0.00836 -1.94684 D8 0.00061 -0.00003 -0.00030 -0.00025 -0.00056 0.00005 D9 1.95422 0.00044 0.00899 -0.00043 0.00868 1.96291 D10 -0.00058 0.00003 0.00028 0.00024 0.00053 -0.00005 D11 1.92629 0.00063 0.01026 0.00233 0.01266 1.93895 D12 -1.93895 -0.00068 -0.01048 -0.00250 -0.01308 -1.95203 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029938 0.001800 NO RMS Displacement 0.015817 0.001200 NO Predicted change in Energy=-2.124085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241528 2.660943 0.004061 2 13 0 0.118302 0.299620 -0.000202 3 17 0 -2.920016 3.415022 1.834387 4 17 0 -2.926730 3.414122 -1.824023 5 17 0 0.065088 2.607533 -0.000532 6 17 0 0.863452 -0.375513 1.836462 7 35 0 -2.363301 0.184591 0.004644 8 35 0 0.949913 -0.455635 -1.979695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338362 0.000000 3 Cl 2.092624 4.722586 0.000000 4 Cl 2.092528 4.722146 3.658417 0.000000 5 Cl 2.307238 2.308527 3.595804 3.595369 0.000000 6 Cl 4.713667 2.093893 5.355631 6.490452 3.593118 7 Br 2.479344 2.484273 3.754141 3.753844 3.430415 8 Br 4.881970 2.276045 6.671248 5.479745 3.752732 6 7 8 6 Cl 0.000000 7 Br 3.752494 0.000000 8 Br 3.817977 3.914700 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 -1.979198 -0.240588 -0.241234 2 13 0 1.269983 0.524373 -0.193061 3 17 0 -3.382911 1.301644 -0.414978 4 17 0 -2.548517 -2.253703 -0.197461 5 17 0 -0.311383 0.054591 -1.807954 6 17 0 1.827519 2.537684 -0.334915 7 35 0 -0.408954 0.241297 1.615986 8 35 0 2.816948 -1.143379 -0.116384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533736 0.2701307 0.2390347 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9961869426 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001078 0.000099 0.002247 Ang= 0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107194 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 0.000751555 0.000559863 0.000005734 2 13 0.000526319 0.000658489 -0.000198931 3 17 -0.000082277 0.000086341 0.000073250 4 17 -0.000073056 0.000092907 -0.000080649 5 17 -0.001427992 -0.001329064 0.000019285 6 17 0.000107981 -0.000104324 0.000051648 7 35 0.000143386 0.000079911 0.000005970 8 35 0.000054085 -0.000044123 0.000123693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427992 RMS 0.000480749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157767 RMS 0.000395483 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.12D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.1525D+00 2.2124D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10755 0.10869 Eigenvalues --- 0.16329 0.17088 0.17098 0.18593 0.18642 Eigenvalues --- 0.18654 0.18681 0.19243 0.20161 0.20566 Eigenvalues --- 0.29107 1.25718 2.70938 RFO step: Lambda=-2.99988932D-05 EMin= 4.37118818D-02 Quartic linear search produced a step of 0.23937. Iteration 1 RMS(Cart)= 0.00541290 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95449 0.00012 -0.00032 0.00101 0.00069 3.95517 R2 3.95431 0.00013 -0.00037 0.00107 0.00070 3.95501 R3 4.36005 -0.00092 -0.00815 -0.00441 -0.01256 4.34749 R4 4.68528 0.00024 0.00206 0.00102 0.00307 4.68835 R5 4.36248 -0.00083 -0.00815 -0.00440 -0.01254 4.34994 R6 3.95688 0.00012 -0.00036 0.00106 0.00069 3.95758 R7 4.69459 0.00018 0.00193 0.00094 0.00287 4.69746 R8 4.30110 -0.00007 0.00005 0.00027 0.00031 4.30141 A1 2.12733 -0.00014 -0.00602 0.00382 -0.00221 2.12513 A2 1.91158 0.00020 0.00236 -0.00006 0.00229 1.91387 A3 1.92174 0.00020 0.00129 -0.00008 0.00120 1.92294 A4 1.91129 0.00020 0.00253 -0.00017 0.00235 1.91365 A5 1.92157 0.00021 0.00149 -0.00020 0.00129 1.92286 A6 1.59678 -0.00086 0.00028 -0.00600 -0.00573 1.59105 A7 1.90781 0.00022 0.00241 -0.00004 0.00236 1.91018 A8 1.59406 -0.00086 0.00030 -0.00598 -0.00568 1.58839 A9 1.91775 0.00026 0.00266 0.00018 0.00283 1.92059 A10 1.91649 0.00022 0.00128 -0.00002 0.00125 1.91774 A11 2.12451 -0.00024 -0.00619 0.00331 -0.00289 2.12162 A12 1.92977 0.00025 0.00153 0.00001 0.00154 1.93131 A13 1.61700 0.00116 0.00192 0.00760 0.00955 1.62655 A14 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 D1 1.95417 -0.00008 0.00201 -0.00245 -0.00044 1.95373 D2 -1.95404 0.00008 -0.00199 0.00260 0.00061 -1.95343 D3 -0.00005 0.00001 0.00013 0.00000 0.00014 0.00009 D4 -1.94497 0.00009 -0.00299 0.00250 -0.00049 -1.94547 D5 1.94474 -0.00010 0.00296 -0.00265 0.00031 1.94505 D6 0.00005 -0.00001 -0.00013 0.00000 -0.00013 -0.00008 D7 -1.94684 0.00006 -0.00200 0.00233 0.00033 -1.94651 D8 0.00005 -0.00001 -0.00013 0.00000 -0.00014 -0.00009 D9 1.96291 -0.00004 0.00208 -0.00235 -0.00027 1.96263 D10 -0.00005 0.00001 0.00013 0.00000 0.00013 0.00008 D11 1.93895 -0.00006 0.00303 -0.00240 0.00063 1.93959 D12 -1.95203 0.00003 -0.00313 0.00228 -0.00086 -1.95288 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.015356 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-2.506394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242731 2.663911 0.004108 2 13 0 0.121027 0.298698 -0.000487 3 17 0 -2.922288 3.419837 1.833692 4 17 0 -2.929140 3.419108 -1.823117 5 17 0 0.056962 2.599697 -0.000482 6 17 0 0.868453 -0.377952 1.835111 7 35 0 -2.362193 0.185819 0.004696 8 35 0 0.955091 -0.458435 -1.978419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343890 0.000000 3 Cl 2.092988 4.729428 0.000000 4 Cl 2.092901 4.728897 3.656815 0.000000 5 Cl 2.300593 2.301891 3.593432 3.593082 0.000000 6 Cl 4.720695 2.094259 5.365904 6.497847 3.590865 7 Br 2.480970 2.485790 3.757367 3.757192 3.417477 8 Br 4.889327 2.276209 6.678866 5.490602 3.751139 6 7 8 6 Cl 0.000000 7 Br 3.755707 0.000000 8 Br 3.815363 3.918186 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 -1.982894 -0.239193 -0.242334 2 13 0 1.272658 0.522807 -0.193928 3 17 0 -3.386564 1.303489 -0.416802 4 17 0 -2.557036 -2.251338 -0.199123 5 17 0 -0.312292 0.055180 -1.796414 6 17 0 1.835490 2.534987 -0.336310 7 35 0 -0.409394 0.241562 1.614595 8 35 0 2.820248 -1.144601 -0.117497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546897 0.2695768 0.2384721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.0893731222 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000004 0.000484 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109795 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000192688 0.000164128 0.000010269 2 13 0.000125978 -0.000268353 -0.000122116 3 17 -0.000005052 0.000029245 -0.000006499 4 17 0.000007465 0.000032319 0.000000498 5 17 0.000009282 0.000092416 0.000005627 6 17 0.000046353 -0.000018157 -0.000012385 7 35 -0.000002490 -0.000054857 -0.000001917 8 35 0.000011152 0.000023260 0.000126523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268353 RMS 0.000091281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184583 RMS 0.000088656 Search for a local minimum. Step number 18 out of a maximum of 50 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= -2.60D-05 DEPred=-2.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 2.1525D+00 6.9761D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05953 0.10150 0.10415 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18490 0.18552 Eigenvalues --- 0.18617 0.18643 0.19128 0.20188 0.20583 Eigenvalues --- 0.28263 1.25746 2.71078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.79852419D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04822 -0.04822 Iteration 1 RMS(Cart)= 0.00092664 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95517 0.00001 0.00003 -0.00013 -0.00010 3.95508 R2 3.95501 0.00001 0.00003 -0.00012 -0.00009 3.95492 R3 4.34749 0.00010 -0.00061 0.00096 0.00036 4.34785 R4 4.68835 0.00014 0.00015 0.00177 0.00191 4.69027 R5 4.34994 0.00018 -0.00060 0.00099 0.00039 4.35033 R6 3.95758 0.00001 0.00003 -0.00009 -0.00005 3.95752 R7 4.69746 0.00009 0.00014 0.00173 0.00187 4.69933 R8 4.30141 -0.00011 0.00001 -0.00105 -0.00103 4.30038 A1 2.12513 -0.00004 -0.00011 0.00042 0.00031 2.12544 A2 1.91387 0.00002 0.00011 -0.00019 -0.00008 1.91379 A3 1.92294 0.00008 0.00006 0.00019 0.00024 1.92318 A4 1.91365 0.00001 0.00011 -0.00025 -0.00014 1.91351 A5 1.92286 0.00008 0.00006 0.00015 0.00021 1.92307 A6 1.59105 -0.00018 -0.00028 -0.00060 -0.00088 1.59018 A7 1.91018 0.00003 0.00011 -0.00015 -0.00004 1.91014 A8 1.58839 -0.00018 -0.00027 -0.00060 -0.00087 1.58752 A9 1.92059 0.00005 0.00014 -0.00007 0.00007 1.92066 A10 1.91774 0.00009 0.00006 0.00021 0.00027 1.91801 A11 2.12162 -0.00011 -0.00014 0.00013 -0.00001 2.12161 A12 1.93131 0.00010 0.00007 0.00027 0.00034 1.93165 A13 1.62655 0.00018 0.00046 0.00079 0.00125 1.62779 A14 1.47720 0.00017 0.00009 0.00041 0.00050 1.47770 D1 1.95373 0.00002 -0.00002 -0.00007 -0.00009 1.95364 D2 -1.95343 -0.00001 0.00003 0.00012 0.00015 -1.95328 D3 0.00009 0.00000 0.00001 0.00000 0.00001 0.00009 D4 -1.94547 0.00004 -0.00002 0.00042 0.00039 -1.94507 D5 1.94505 -0.00005 0.00002 -0.00049 -0.00047 1.94458 D6 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D7 -1.94651 -0.00003 0.00002 0.00003 0.00005 -1.94647 D8 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D9 1.96263 0.00004 -0.00001 0.00004 0.00003 1.96266 D10 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D11 1.93959 -0.00002 0.00003 -0.00037 -0.00034 1.93925 D12 -1.95288 0.00001 -0.00004 0.00027 0.00023 -1.95265 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.019544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.243677 2.664626 0.004122 2 13 0 0.121681 0.297817 -0.000627 3 17 0 -2.922533 3.420757 1.833822 4 17 0 -2.929396 3.420042 -1.823219 5 17 0 0.056165 2.598981 -0.000548 6 17 0 0.869507 -0.378333 1.834959 7 35 0 -2.362556 0.185492 0.004656 8 35 0 0.955989 -0.458699 -1.978063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346151 0.000000 3 Cl 2.092936 4.731299 0.000000 4 Cl 2.092854 4.730666 3.657047 0.000000 5 Cl 2.300784 2.302097 3.593448 3.593027 0.000000 6 Cl 4.722657 2.094231 5.367742 6.499353 3.590963 7 Br 2.481983 2.486781 3.758505 3.758291 3.416895 8 Br 4.891020 2.275663 6.680088 5.492251 3.750955 6 7 8 6 Cl 0.000000 7 Br 3.756880 0.000000 8 Br 3.814850 3.919043 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 -1.984177 -0.238996 -0.242238 2 13 0 1.273808 0.522516 -0.193739 3 17 0 -3.387100 1.304200 -0.417548 4 17 0 -2.558484 -2.251055 -0.199490 5 17 0 -0.312356 0.055016 -1.795356 6 17 0 1.837130 2.534473 -0.336925 7 35 0 -0.409500 0.241747 1.615050 8 35 0 2.820602 -1.144904 -0.117732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546866 0.2694325 0.2383643 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9884590783 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000006 0.000111 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109884 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000111635 0.000006805 0.000008823 2 13 -0.000058545 -0.000161199 -0.000013592 3 17 -0.000017908 0.000025385 -0.000007142 4 17 -0.000006331 0.000028889 0.000001268 5 17 0.000032936 0.000114767 0.000006549 6 17 0.000036112 -0.000023432 -0.000007496 7 35 0.000076509 0.000032579 -0.000000918 8 35 0.000048862 -0.000023794 0.000012509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161199 RMS 0.000054126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157112 RMS 0.000054915 Search for a local minimum. Step number 19 out of a maximum of 50 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= -8.92D-07 DEPred=-7.02D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05765 0.06313 0.09840 0.10694 0.10791 Eigenvalues --- 0.14064 0.16440 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18639 0.19027 0.20198 0.20413 Eigenvalues --- 0.21842 1.25696 2.70902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70275050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42555 -0.41941 -0.00614 Iteration 1 RMS(Cart)= 0.00099770 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95508 0.00001 -0.00004 0.00001 -0.00002 3.95505 R2 3.95492 0.00001 -0.00003 0.00002 -0.00001 3.95491 R3 4.34785 0.00008 0.00008 0.00059 0.00067 4.34852 R4 4.69027 0.00002 0.00083 -0.00071 0.00012 4.69039 R5 4.35033 0.00016 0.00009 0.00063 0.00072 4.35105 R6 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R7 4.69933 -0.00003 0.00081 -0.00075 0.00006 4.69940 R8 4.30038 0.00002 -0.00044 0.00037 -0.00006 4.30031 A1 2.12544 -0.00005 0.00012 -0.00036 -0.00024 2.12520 A2 1.91379 0.00002 -0.00002 0.00008 0.00006 1.91385 A3 1.92318 0.00005 0.00011 0.00035 0.00046 1.92364 A4 1.91351 0.00002 -0.00005 0.00003 -0.00001 1.91349 A5 1.92307 0.00005 0.00010 0.00033 0.00043 1.92350 A6 1.59018 -0.00009 -0.00041 -0.00044 -0.00085 1.58933 A7 1.91014 0.00003 0.00000 0.00009 0.00009 1.91023 A8 1.58752 -0.00010 -0.00040 -0.00044 -0.00085 1.58667 A9 1.92066 0.00004 0.00005 0.00021 0.00026 1.92092 A10 1.91801 0.00005 0.00012 0.00035 0.00047 1.91848 A11 2.12161 -0.00009 -0.00002 -0.00062 -0.00064 2.12097 A12 1.93165 0.00007 0.00016 0.00048 0.00063 1.93229 A13 1.62779 0.00008 0.00059 0.00018 0.00077 1.62857 A14 1.47770 0.00012 0.00022 0.00070 0.00092 1.47862 D1 1.95364 0.00002 -0.00004 0.00023 0.00019 1.95383 D2 -1.95328 -0.00002 0.00007 -0.00018 -0.00011 -1.95339 D3 0.00009 0.00000 0.00000 0.00001 0.00002 0.00011 D4 -1.94507 0.00000 0.00016 0.00002 0.00019 -1.94489 D5 1.94458 -0.00001 -0.00020 -0.00010 -0.00030 1.94427 D6 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D7 -1.94647 -0.00003 0.00002 -0.00023 -0.00021 -1.94668 D8 -0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00011 D9 1.96266 0.00004 0.00001 0.00036 0.00037 1.96303 D10 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D11 1.93925 0.00000 -0.00014 -0.00001 -0.00015 1.93910 D12 -1.95265 -0.00002 0.00009 -0.00012 -0.00002 -1.95268 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002291 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-3.704764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.244591 2.665096 0.004183 2 13 0 0.122010 0.297044 -0.000748 3 17 0 -2.923196 3.421741 1.833749 4 17 0 -2.930054 3.421041 -1.823029 5 17 0 0.055580 2.598564 -0.000578 6 17 0 0.870543 -0.379054 1.834587 7 35 0 -2.362312 0.185843 0.004664 8 35 0 0.957201 -0.459592 -1.977726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347910 0.000000 3 Cl 2.092924 4.733117 0.000000 4 Cl 2.092848 4.732353 3.656784 0.000000 5 Cl 2.301138 2.302479 3.593812 3.593301 0.000000 6 Cl 4.724542 2.094245 5.370149 6.501032 3.591407 7 Br 2.482047 2.486815 3.759146 3.758897 3.415765 8 Br 4.893170 2.275629 6.682034 5.494907 3.751580 6 7 8 6 Cl 0.000000 7 Br 3.757536 0.000000 8 Br 3.814148 3.919901 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 -1.985365 -0.238685 -0.241855 2 13 0 1.274579 0.522172 -0.193334 3 17 0 -3.388006 1.304684 -0.417757 4 17 0 -2.560420 -2.250535 -0.199606 5 17 0 -0.312611 0.054951 -1.794565 6 17 0 1.838969 2.533803 -0.337101 7 35 0 -0.409654 0.241810 1.614705 8 35 0 2.821522 -1.145087 -0.117820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548800 0.2692575 0.2382219 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8847413954 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\elm_isomer_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109930 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 -0.000016852 -0.000010317 0.000005941 2 13 -0.000067712 -0.000073897 0.000002395 3 17 -0.000019567 0.000009843 -0.000005969 4 17 -0.000009222 0.000013611 0.000000948 5 17 0.000032122 0.000104045 0.000004626 6 17 0.000014622 -0.000017641 -0.000004806 7 35 0.000036687 -0.000006825 -0.000002775 8 35 0.000029922 -0.000018819 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104045 RMS 0.000033129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104644 RMS 0.000025997 Search for a local minimum. Step number 20 out of a maximum of 50 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= -4.59D-07 DEPred=-3.70D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.41D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05113 0.06138 0.07951 0.10778 0.11188 Eigenvalues --- 0.12072 0.16520 0.17088 0.17102 0.18548 Eigenvalues --- 0.18605 0.18638 0.19042 0.20125 0.20238 Eigenvalues --- 0.21090 1.25657 2.70636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.83608424D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64963 -0.82948 0.14811 0.03174 Iteration 1 RMS(Cart)= 0.00059660 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95505 0.00001 -0.00002 0.00003 0.00001 3.95506 R2 3.95491 0.00001 -0.00001 0.00003 0.00002 3.95493 R3 4.34852 0.00004 0.00077 -0.00004 0.00073 4.34926 R4 4.69039 0.00001 -0.00036 0.00020 -0.00016 4.69023 R5 4.35105 0.00010 0.00080 -0.00001 0.00079 4.35184 R6 3.95755 0.00001 0.00001 0.00002 0.00003 3.95758 R7 4.69940 -0.00003 -0.00039 0.00016 -0.00023 4.69917 R8 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30042 A1 2.12520 -0.00003 -0.00014 -0.00036 -0.00050 2.12469 A2 1.91385 0.00002 -0.00002 0.00016 0.00014 1.91399 A3 1.92364 0.00001 0.00022 0.00006 0.00027 1.92392 A4 1.91349 0.00001 -0.00006 0.00013 0.00007 1.91356 A5 1.92350 0.00001 0.00020 0.00005 0.00025 1.92374 A6 1.58933 -0.00001 -0.00021 0.00010 -0.00011 1.58921 A7 1.91023 0.00002 -0.00001 0.00014 0.00013 1.91035 A8 1.58667 -0.00001 -0.00021 0.00010 -0.00011 1.58656 A9 1.92092 0.00002 0.00007 0.00018 0.00024 1.92116 A10 1.91848 0.00001 0.00022 0.00006 0.00028 1.91876 A11 2.12097 -0.00005 -0.00032 -0.00043 -0.00076 2.12021 A12 1.93229 0.00002 0.00030 0.00011 0.00041 1.93270 A13 1.62857 -0.00001 -0.00002 -0.00007 -0.00009 1.62848 A14 1.47862 0.00003 0.00045 -0.00014 0.00032 1.47893 D1 1.95383 0.00001 0.00015 0.00013 0.00028 1.95411 D2 -1.95339 -0.00001 -0.00012 -0.00011 -0.00023 -1.95362 D3 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D4 -1.94489 -0.00002 0.00007 -0.00022 -0.00016 -1.94504 D5 1.94427 0.00001 -0.00012 0.00019 0.00007 1.94434 D6 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D7 -1.94668 -0.00001 -0.00015 -0.00014 -0.00029 -1.94697 D8 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00012 D9 1.96303 0.00002 0.00025 0.00019 0.00043 1.96346 D10 0.00010 0.00000 0.00000 0.00000 0.00001 0.00011 D11 1.93910 0.00002 -0.00006 0.00020 0.00015 1.93925 D12 -1.95268 -0.00002 -0.00003 -0.00025 -0.00028 -1.95295 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.133618D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0929 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0928 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3011 -DE/DX = 0.0 ! ! R4 R(1,7) 2.482 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3025 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.0942 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4868 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2756 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7647 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.6554 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.2166 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6349 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.2082 -DE/DX = 0.0 ! ! A6 A(5,1,7) 91.0617 -DE/DX = 0.0 ! ! A7 A(5,2,6) 109.4479 -DE/DX = 0.0 ! ! A8 A(5,2,7) 90.9096 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.0604 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.9209 -DE/DX = 0.0 ! ! A11 A(6,2,8) 121.5226 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 110.712 -DE/DX = 0.0 ! ! A13 A(1,5,2) 93.3101 -DE/DX = 0.0 ! ! A14 A(1,7,2) 84.7186 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.9462 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -111.9212 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 0.0063 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) -111.4339 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) 111.3987 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) -0.0058 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) -111.5364 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) -0.0063 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 112.4735 -DE/DX = 0.0 ! ! D10 D(5,2,7,1) 0.0058 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) 111.1022 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) -111.8801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.244591 2.665096 0.004183 2 13 0 0.122010 0.297044 -0.000748 3 17 0 -2.923196 3.421741 1.833749 4 17 0 -2.930054 3.421041 -1.823029 5 17 0 0.055580 2.598564 -0.000578 6 17 0 0.870543 -0.379054 1.834587 7 35 0 -2.362312 0.185843 0.004664 8 35 0 0.957201 -0.459592 -1.977726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347910 0.000000 3 Cl 2.092924 4.733117 0.000000 4 Cl 2.092848 4.732353 3.656784 0.000000 5 Cl 2.301138 2.302479 3.593812 3.593301 0.000000 6 Cl 4.724542 2.094245 5.370149 6.501032 3.591407 7 Br 2.482047 2.486815 3.759146 3.758897 3.415765 8 Br 4.893170 2.275629 6.682034 5.494907 3.751580 6 7 8 6 Cl 0.000000 7 Br 3.757536 0.000000 8 Br 3.814148 3.919901 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 -1.985365 -0.238685 -0.241855 2 13 0 1.274579 0.522172 -0.193334 3 17 0 -3.388006 1.304684 -0.417757 4 17 0 -2.560420 -2.250535 -0.199606 5 17 0 -0.312611 0.054951 -1.794565 6 17 0 1.838969 2.533803 -0.337101 7 35 0 -0.409654 0.241810 1.614705 8 35 0 2.821522 -1.145087 -0.117820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548800 0.2692575 0.2382219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53701 -56.16136 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22601 -7.22579 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80320 -2.80231 -2.80173 -2.80026 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42675 -0.40574 -0.39828 -0.39197 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06705 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33238 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39391 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60954 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74481 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92486 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27596 19.27207 19.58458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287596 -0.041182 0.418384 0.417760 0.196514 -0.004826 2 Al -0.041182 11.308517 -0.004088 -0.004019 0.191644 0.413517 3 Cl 0.418384 -0.004088 16.823045 -0.017277 -0.018362 0.000043 4 Cl 0.417760 -0.004019 -0.017277 16.822841 -0.018475 -0.000002 5 Cl 0.196514 0.191644 -0.018362 -0.018475 16.896488 -0.018505 6 Cl -0.004826 0.413517 0.000043 -0.000002 -0.018505 16.829362 7 Br 0.220417 0.216689 -0.017801 -0.017891 -0.048835 -0.017843 8 Br -0.002372 0.443713 -0.000002 0.000021 -0.018386 -0.017177 7 8 1 Al 0.220417 -0.002372 2 Al 0.216689 0.443713 3 Cl -0.017801 -0.000002 4 Cl -0.017891 0.000021 5 Cl -0.048835 -0.018386 6 Cl -0.017843 -0.017177 7 Br 6.802810 -0.017981 8 Br -0.017981 6.761991 Mulliken charges: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.183942 4 Cl -0.182957 5 Cl -0.162083 6 Cl -0.184567 7 Br -0.119565 8 Br -0.149805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.183942 4 Cl -0.182957 5 Cl -0.162083 6 Cl -0.184567 7 Br -0.119565 8 Br -0.149805 Electronic spatial extent (au): = 3151.7588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1135 Y= 0.0669 Z= -0.0456 Tot= 0.1394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2125 YY= -114.3310 ZZ= -103.5566 XY= -0.2038 XZ= -0.3065 YZ= 0.5637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8458 YY= -2.9643 ZZ= 7.8101 XY= -0.2038 XZ= -0.3065 YZ= 0.5637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3507 YYY= -34.6311 ZZZ= 48.6255 XYY= 30.2100 XXY= -11.2667 XXZ= 21.1883 XZZ= 26.3858 YZZ= -10.2265 YYZ= 19.2199 XYZ= 0.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6183 YYYY= -1301.0976 ZZZZ= -635.6417 XXXY= -117.4866 XXXZ= -41.7424 YYYX= -138.8024 YYYZ= 17.5492 ZZZX= -32.4185 ZZZY= 18.7479 XXYY= -733.7397 XXZZ= -583.1811 YYZZ= -327.4583 XXYZ= 8.2252 YYXZ= -10.7588 ZZXY= -33.8495 N-N= 7.908847413954D+02 E-N=-7.165825550357D+03 KE= 2.329888256479D+03 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|03-Mar -2014|0||# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gf input||Isomer 2 opt||0,1|Al,-2.2445913791,2.6650962027,0.0041826399|Al ,0.1220097258,0.2970435584,-0.0007476555|Cl,-2.9231964905,3.4217412402 ,1.8337487901|Cl,-2.930054311,3.4210413407,-1.8230287552|Cl,0.05558010 35,2.5985638197,-0.0005780987|Cl,0.8705433114,-0.3790536918,1.83458699 27|Br,-2.3623120914,0.1858426531,0.0046640976|Br,0.9572011613,-0.45959 22931,-1.9777258809||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.41109 93|RMSD=9.387e-009|RMSF=3.313e-005|Dipole=-0.0158488,0.0374516,0.03678 68|Quadrupole=1.1005741,1.1350466,-2.2356207,4.7165368,0.1365154,-0.12 02451|PG=C01 [X(Al2Br2Cl4)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 11:46:38 2014.