Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3040. 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 19-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridgin g bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ------------------------------------- Al2Cl4Br2_bridgingBromine_isomer1_opt ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.09123 0. Al 0. 1.09123 0. Br 0. 0. 1.09123 Br 0. 0. -1.09123 Cl 1.82899 -2.38457 0. Cl -1.82899 -2.38457 0. Cl 1.82899 2.38457 0. Cl -1.82899 2.38457 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.2401 estimate D2E/DX2 ! ! R4 R(1,6) 2.2401 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.2401 estimate D2E/DX2 ! ! R8 R(2,8) 2.2401 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0004 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0955 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0955 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0955 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0955 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.469 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0004 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0955 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0955 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.0955 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0955 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.469 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9996 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9996 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5661 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -116.5661 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.5661 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 116.5661 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -116.5661 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.5661 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 116.5661 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.5661 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.091226 0.000000 2 13 0 0.000000 1.091226 0.000000 3 35 0 0.000000 0.000000 1.091234 4 35 0 0.000000 0.000000 -1.091234 5 17 0 1.828990 -2.384571 0.000000 6 17 0 -1.828990 -2.384571 0.000000 7 17 0 1.828990 2.384571 0.000000 8 17 0 -1.828990 2.384571 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182451 0.000000 3 Br 1.543232 1.543232 0.000000 4 Br 1.543232 1.543232 2.182467 0.000000 5 Cl 2.240077 3.927642 3.197214 3.197214 0.000000 6 Cl 2.240077 3.927642 3.197214 3.197214 3.657980 7 Cl 3.927642 2.240077 3.197214 3.197214 4.769142 8 Cl 3.927642 2.240077 3.197214 3.197214 6.010452 6 7 8 6 Cl 0.000000 7 Cl 6.010452 0.000000 8 Cl 4.769142 3.657980 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091226 0.000000 0.000000 2 13 0 -1.091226 0.000000 0.000000 3 35 0 0.000000 0.000000 1.091234 4 35 0 0.000000 0.000000 -1.091234 5 17 0 2.384571 1.828990 0.000000 6 17 0 2.384571 -1.828990 0.000000 7 17 0 -2.384571 1.828990 0.000000 8 17 0 -2.384571 -1.828990 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7705566 0.4824321 0.3806923 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== 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 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 **** 4 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 **** 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 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 **** 8 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8118742963 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B2U) (B3U) (AG) (B2G) (B3G) (AG) (B1G) (B3U) (B1U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B1G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B2G) (B3G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2350.38210863 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B3G) (B2G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (B2U) (AG) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52210-101.52209-101.52209-101.52208 -56.17575 Alpha occ. eigenvalues -- -56.17569 -9.45425 -9.45421 -9.45420 -9.45420 Alpha occ. eigenvalues -- -7.21385 -7.21385 -7.21384 -7.21384 -7.20934 Alpha occ. eigenvalues -- -7.20933 -7.20933 -7.20932 -7.20927 -7.20927 Alpha occ. eigenvalues -- -7.20926 -7.20925 -4.36355 -4.36201 -2.92393 Alpha occ. eigenvalues -- -2.91948 -2.91777 -2.91477 -2.88818 -2.88740 Alpha occ. eigenvalues -- -1.20072 -0.97033 -0.82438 -0.81638 -0.81298 Alpha occ. eigenvalues -- -0.80956 -0.65324 -0.64777 -0.64068 -0.58113 Alpha occ. eigenvalues -- -0.48977 -0.42549 -0.39948 -0.39304 -0.39028 Alpha occ. eigenvalues -- -0.36483 -0.34940 -0.34273 -0.33860 -0.33431 Alpha occ. eigenvalues -- -0.33232 -0.32408 -0.32163 -0.32078 Alpha virt. eigenvalues -- -0.05319 -0.00296 0.00984 0.01673 0.02203 Alpha virt. eigenvalues -- 0.03439 0.05183 0.05491 0.08803 0.08845 Alpha virt. eigenvalues -- 0.11934 0.13939 0.14081 0.19226 0.20062 Alpha virt. eigenvalues -- 0.20243 0.25118 0.27398 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30524 0.35635 0.35709 0.35776 0.39152 Alpha virt. eigenvalues -- 0.41960 0.43012 0.43492 0.44373 0.46763 Alpha virt. eigenvalues -- 0.51821 0.52041 0.53745 0.54501 0.55863 Alpha virt. eigenvalues -- 0.57754 0.58769 0.60218 0.61120 0.65448 Alpha virt. eigenvalues -- 0.67138 0.69306 0.70404 0.71307 0.85292 Alpha virt. eigenvalues -- 0.86448 0.86715 0.86930 0.87033 0.87249 Alpha virt. eigenvalues -- 0.87449 0.88125 0.89711 0.89811 0.90132 Alpha virt. eigenvalues -- 0.91637 0.92162 0.95068 0.95721 0.97835 Alpha virt. eigenvalues -- 0.99955 1.05479 1.13782 1.15974 1.18289 Alpha virt. eigenvalues -- 1.21100 1.28566 1.29855 19.92473 20.66937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643842 -0.978021 0.357581 0.357581 0.377040 0.377040 2 Al -0.978021 13.643842 0.357581 0.357581 -0.011271 -0.011271 3 Br 0.357581 0.357581 5.287137 -0.489400 -0.031335 -0.031335 4 Br 0.357581 0.357581 -0.489400 5.287137 -0.031335 -0.031335 5 Cl 0.377040 -0.011271 -0.031335 -0.031335 16.967782 -0.020845 6 Cl 0.377040 -0.011271 -0.031335 -0.031335 -0.020845 16.967782 7 Cl -0.011271 0.377040 -0.031335 -0.031335 0.000003 -0.000080 8 Cl -0.011271 0.377040 -0.031335 -0.031335 -0.000080 0.000003 7 8 1 Al -0.011271 -0.011271 2 Al 0.377040 0.377040 3 Br -0.031335 -0.031335 4 Br -0.031335 -0.031335 5 Cl 0.000003 -0.000080 6 Cl -0.000080 0.000003 7 Cl 16.967782 -0.020845 8 Cl -0.020845 16.967782 Mulliken charges: 1 1 Al -1.112523 2 Al -1.112523 3 Br 1.612440 4 Br 1.612440 5 Cl -0.249959 6 Cl -0.249959 7 Cl -0.249959 8 Cl -0.249959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112523 2 Al -1.112523 3 Br 1.612440 4 Br 1.612440 5 Cl -0.249959 6 Cl -0.249959 7 Cl -0.249959 8 Cl -0.249959 Electronic spatial extent (au): = 2613.1015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5121 YY= -115.8058 ZZ= -94.7990 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4731 YY= -3.7669 ZZ= 17.2400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2220.1179 YYYY= -1199.8576 ZZZZ= -305.7470 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -597.1276 XXZZ= -397.4855 YYZZ= -249.7075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618118742963D+02 E-N=-7.306418130196D+03 KE= 2.335968564991D+03 Symmetry AG KE= 6.180376633396D+02 Symmetry B1G KE= 4.345509819673D+02 Symmetry B2G KE= 6.785651572531D+01 Symmetry B3G KE= 4.730652760423D+01 Symmetry AU KE= 4.553554354718D+01 Symmetry B1U KE= 6.897474590644D+01 Symmetry B2U KE= 4.365959628789D+02 Symmetry B3U KE= 6.171106240217D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.409182125 0.000000000 2 13 0.000000000 1.409182125 0.000000000 3 35 0.000000000 0.000000000 1.666547088 4 35 0.000000000 0.000000000 -1.666547088 5 17 -0.020303821 0.015013936 0.000000000 6 17 0.020303821 0.015013936 0.000000000 7 17 -0.020303821 -0.015013936 0.000000000 8 17 0.020303821 -0.015013936 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.666547088 RMS 0.630109037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076818406 RMS 0.372400362 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16369 0.17084 0.17084 0.17084 Eigenvalues --- 0.17084 0.19033 0.19033 0.19033 0.19033 Eigenvalues --- 0.19629 0.19965 0.20422 0.25000 1.06516 Eigenvalues --- 1.12426 1.32985 1.32985 RFO step: Lambda=-1.61599225D+00 EMin= 1.15740351D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04438339 RMS(Int)= 0.00049877 Iteration 2 RMS(Cart)= 0.00071627 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002063 ClnCor: largest displacement from symmetrization is 2.42D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91629 1.07682 0.00000 0.14713 0.14713 3.06341 R2 2.91629 1.07682 0.00000 0.14713 0.14713 3.06341 R3 4.23313 -0.02525 0.00000 -0.00569 -0.00569 4.22745 R4 4.23313 -0.02525 0.00000 -0.00569 -0.00569 4.22745 R5 2.91629 1.07682 0.00000 0.14713 0.14713 3.06341 R6 2.91629 1.07682 0.00000 0.14713 0.14713 3.06341 R7 4.23313 -0.02525 0.00000 -0.00569 -0.00569 4.22745 R8 4.23313 -0.02525 0.00000 -0.00569 -0.00569 4.22745 A1 1.57080 0.12566 0.00000 0.02722 0.02723 1.59803 A2 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A3 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A4 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A5 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A6 1.91059 0.00442 0.00000 0.00066 0.00060 1.91119 A7 1.57080 0.12566 0.00000 0.02722 0.02723 1.59803 A8 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A9 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A10 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A11 1.99134 -0.02950 0.00000 -0.00630 -0.00631 1.98503 A12 1.91059 0.00442 0.00000 0.00066 0.00060 1.91119 A13 1.57079 -0.12566 0.00000 -0.02722 -0.02723 1.54356 A14 1.57079 -0.12566 0.00000 -0.02722 -0.02723 1.54356 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03446 0.02326 0.00000 0.00516 0.00514 2.03960 D3 -2.03446 -0.02326 0.00000 -0.00516 -0.00514 -2.03960 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03446 -0.02326 0.00000 -0.00516 -0.00514 -2.03960 D6 2.03446 0.02326 0.00000 0.00516 0.00514 2.03960 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03446 -0.02326 0.00000 -0.00516 -0.00514 -2.03960 D9 2.03446 0.02326 0.00000 0.00516 0.00514 2.03960 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03446 0.02326 0.00000 0.00516 0.00514 2.03960 D12 -2.03446 -0.02326 0.00000 -0.00516 -0.00514 -2.03960 Item Value Threshold Converged? Maximum Force 1.076818 0.000450 NO RMS Force 0.372400 0.000300 NO Maximum Displacement 0.133325 0.001800 NO RMS Displacement 0.044152 0.001200 NO Predicted change in Energy=-5.924217D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.130567 0.000000 2 13 0 0.000000 1.130567 0.000000 3 35 0 0.000000 0.000000 1.161786 4 35 0 0.000000 0.000000 -1.161786 5 17 0 1.826920 -2.421627 0.000000 6 17 0 -1.826920 -2.421627 0.000000 7 17 0 1.826920 2.421627 0.000000 8 17 0 -1.826920 2.421627 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261133 0.000000 3 Br 1.621088 1.621088 0.000000 4 Br 1.621088 1.621088 2.323572 0.000000 5 Cl 2.237068 3.994461 3.248332 3.248332 0.000000 6 Cl 2.237068 3.994461 3.248332 3.248332 3.653839 7 Cl 3.994461 2.237068 3.248332 3.248332 4.843255 8 Cl 3.994461 2.237068 3.248332 3.248332 6.066931 6 7 8 6 Cl 0.000000 7 Cl 6.066931 0.000000 8 Cl 4.843255 3.653839 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.130567 0.000000 0.000000 2 13 0 -1.130567 0.000000 0.000000 3 35 0 0.000000 0.000000 1.161786 4 35 0 0.000000 0.000000 -1.161786 5 17 0 2.421627 1.826920 0.000000 6 17 0 2.421627 -1.826920 0.000000 7 17 0 -2.421627 1.826920 0.000000 8 17 0 -2.421627 -1.826920 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7433218 0.4584841 0.3726720 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1184699084 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.46D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2350.94486269 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.057920211 0.000000000 2 13 0.000000000 1.057920211 0.000000000 3 35 0.000000000 0.000000000 1.237491784 4 35 0.000000000 0.000000000 -1.237491784 5 17 -0.020002462 0.015001769 0.000000000 6 17 0.020002462 0.015001769 0.000000000 7 17 -0.020002462 -0.015001769 0.000000000 8 17 0.020002462 -0.015001769 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.237491784 RMS 0.470091427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801877591 RMS 0.276871006 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-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)= 0.05801402 RMS(Int)= 0.03200706 Iteration 2 RMS(Cart)= 0.03052955 RMS(Int)= 0.00012752 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012266 ClnCor: largest displacement from symmetrization is 2.02D-15 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06341 0.80188 0.29425 0.00000 0.29425 3.35767 R2 3.06341 0.80188 0.29425 0.00000 0.29425 3.35767 R3 4.22745 -0.02499 -0.01137 0.00000 -0.01137 4.21607 R4 4.22745 -0.02499 -0.01137 0.00000 -0.01137 4.21607 R5 3.06341 0.80188 0.29425 0.00000 0.29425 3.35767 R6 3.06341 0.80188 0.29425 0.00000 0.29425 3.35767 R7 4.22745 -0.02499 -0.01137 0.00000 -0.01137 4.21607 R8 4.22745 -0.02499 -0.01137 0.00000 -0.01137 4.21607 A1 1.59803 0.08216 0.05446 0.00000 0.05449 1.65252 A2 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A3 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A4 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A5 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A6 1.91119 0.00352 0.00120 0.00000 0.00083 1.91203 A7 1.59803 0.08216 0.05446 0.00000 0.05449 1.65252 A8 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A9 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A10 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A11 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97235 A12 1.91119 0.00352 0.00120 0.00000 0.00083 1.91203 A13 1.54356 -0.08216 -0.05446 0.00000 -0.05449 1.48907 A14 1.54356 -0.08216 -0.05446 0.00000 -0.05449 1.48907 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03960 0.01461 0.01028 0.00000 0.01012 2.04972 D3 -2.03960 -0.01461 -0.01028 0.00000 -0.01012 -2.04972 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03960 -0.01461 -0.01028 0.00000 -0.01012 -2.04972 D6 2.03960 0.01461 0.01028 0.00000 0.01012 2.04972 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03960 -0.01461 -0.01028 0.00000 -0.01012 -2.04972 D9 2.03960 0.01461 0.01028 0.00000 0.01012 2.04972 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03960 0.01461 0.01028 0.00000 0.01012 2.04972 D12 -2.03960 -0.01461 -0.01028 0.00000 -0.01012 -2.04972 Item Value Threshold Converged? Maximum Force 0.801878 0.000450 NO RMS Force 0.276871 0.000300 NO Maximum Displacement 0.273776 0.001800 NO RMS Displacement 0.086966 0.001200 NO Predicted change in Energy=-6.312528D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.204017 0.000000 2 13 0 0.000000 1.204017 0.000000 3 35 0 0.000000 0.000000 1.306662 4 35 0 0.000000 0.000000 -1.306662 5 17 0 1.822542 -2.490844 0.000000 6 17 0 -1.822542 -2.490844 0.000000 7 17 0 1.822542 2.490844 0.000000 8 17 0 -1.822542 2.490844 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408034 0.000000 3 Br 1.776801 1.776801 0.000000 4 Br 1.776801 1.776801 2.613324 0.000000 5 Cl 2.231049 4.119909 3.351616 3.351616 0.000000 6 Cl 2.231049 4.119909 3.351616 3.351616 3.645083 7 Cl 4.119909 2.231049 3.351616 3.351616 4.981688 8 Cl 4.119909 2.231049 3.351616 3.351616 6.172831 6 7 8 6 Cl 0.000000 7 Cl 6.172831 0.000000 8 Cl 4.981688 3.645083 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.204017 0.000000 0.000000 2 13 0 -1.204017 0.000000 0.000000 3 35 0 0.000000 0.000000 1.306662 4 35 0 0.000000 0.000000 -1.306662 5 17 0 2.490844 1.822542 0.000000 6 17 0 2.490844 -1.822542 0.000000 7 17 0 -2.490844 1.822542 0.000000 8 17 0 -2.490844 -1.822542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6884304 0.4157642 0.3582532 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8554771893 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B2G) (B3G) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2351.66969209 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.597002615 0.000000000 2 13 0.000000000 0.597002615 0.000000000 3 35 0.000000000 0.000000000 0.672417386 4 35 0.000000000 0.000000000 -0.672417386 5 17 -0.019617461 0.015528513 0.000000000 6 17 0.019617461 0.015528513 0.000000000 7 17 -0.019617461 -0.015528513 0.000000000 8 17 0.019617461 -0.015528513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.672417386 RMS 0.259777023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.438999692 RMS 0.151186982 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06131676 RMS(Int)= 0.10021442 Iteration 2 RMS(Cart)= 0.06427343 RMS(Int)= 0.03159260 Iteration 3 RMS(Cart)= 0.03010454 RMS(Int)= 0.00036227 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036226 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036226 ClnCor: largest displacement from symmetrization is 3.07D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35767 0.43900 0.49485 0.00000 0.49485 3.85252 R2 3.35767 0.43900 0.49485 0.00000 0.49485 3.85252 R3 4.21607 -0.02498 -0.01913 0.00000 -0.01913 4.19694 R4 4.21607 -0.02498 -0.01913 0.00000 -0.01913 4.19694 R5 3.35767 0.43900 0.49485 0.00000 0.49485 3.85252 R6 3.35767 0.43900 0.49485 0.00000 0.49485 3.85252 R7 4.21607 -0.02498 -0.01913 0.00000 -0.01913 4.19694 R8 4.21607 -0.02498 -0.01913 0.00000 -0.01913 4.19694 A1 1.65252 0.02821 0.09163 0.00000 0.09169 1.74420 A2 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A3 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A4 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A5 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A6 1.91203 0.00340 0.00140 0.00000 0.00033 1.91235 A7 1.65252 0.02821 0.09163 0.00000 0.09169 1.74420 A8 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A9 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A10 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A11 1.97235 -0.00752 -0.02134 0.00000 -0.02156 1.95079 A12 1.91203 0.00340 0.00140 0.00000 0.00033 1.91235 A13 1.48907 -0.02821 -0.09163 0.00000 -0.09169 1.39739 A14 1.48907 -0.02821 -0.09163 0.00000 -0.09169 1.39739 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04972 0.00384 0.01701 0.00000 0.01655 2.06626 D3 -2.04972 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04972 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D6 2.04972 0.00384 0.01701 0.00000 0.01655 2.06626 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04972 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D9 2.04972 0.00384 0.01701 0.00000 0.01655 2.06626 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04972 0.00384 0.01701 0.00000 0.01655 2.06626 D12 -2.04972 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 Item Value Threshold Converged? Maximum Force 0.439000 0.000450 NO RMS Force 0.151187 0.000300 NO Maximum Displacement 0.480574 0.001800 NO RMS Displacement 0.142583 0.001200 NO Predicted change in Energy=-2.594547D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.311308 0.000000 2 13 0 0.000000 1.311308 0.000000 3 35 0 0.000000 0.000000 1.560971 4 35 0 0.000000 0.000000 -1.560971 5 17 0 1.814482 -2.592001 0.000000 6 17 0 -1.814482 -2.592001 0.000000 7 17 0 1.814482 2.592001 0.000000 8 17 0 -1.814482 2.592001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622617 0.000000 3 Br 2.038666 2.038666 0.000000 4 Br 2.038666 2.038666 3.121942 0.000000 5 Cl 2.220927 4.304436 3.528094 3.528094 0.000000 6 Cl 2.220927 4.304436 3.528094 3.528094 3.628964 7 Cl 4.304436 2.220927 3.528094 3.528094 5.184003 8 Cl 4.304436 2.220927 3.528094 3.528094 6.327974 6 7 8 6 Cl 0.000000 7 Cl 6.327974 0.000000 8 Cl 5.184003 3.628964 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.311308 0.000000 0.000000 2 13 0 -1.311308 0.000000 0.000000 3 35 0 0.000000 0.000000 1.560971 4 35 0 0.000000 0.000000 -1.560971 5 17 0 2.592001 1.814482 0.000000 6 17 0 2.592001 -1.814482 0.000000 7 17 0 -2.592001 1.814482 0.000000 8 17 0 -2.592001 -1.814482 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980054 0.3566216 0.3384858 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6065489198 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.59D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B3G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.20684517 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.232677604 0.000000000 2 13 0.000000000 0.232677604 0.000000000 3 35 0.000000000 0.000000000 0.213210590 4 35 0.000000000 0.000000000 -0.213210590 5 17 -0.019196562 0.017357790 0.000000000 6 17 0.019196562 0.017357790 0.000000000 7 17 -0.019196562 -0.017357790 0.000000000 8 17 0.019196562 -0.017357790 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232677604 RMS 0.091713878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145292248 RMS 0.050842156 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06481596 RMS(Int)= 0.10026091 Iteration 2 RMS(Cart)= 0.06251556 RMS(Int)= 0.03164319 Iteration 3 RMS(Cart)= 0.02940763 RMS(Int)= 0.00044460 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044460 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044460 ClnCor: largest displacement from symmetrization is 2.46D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85252 0.14529 0.49483 0.00000 0.49483 4.34735 R2 3.85252 0.14529 0.49483 0.00000 0.49483 4.34735 R3 4.19694 -0.02569 -0.01913 0.00000 -0.01913 4.17782 R4 4.19694 -0.02569 -0.01913 0.00000 -0.01913 4.17782 R5 3.85252 0.14529 0.49483 0.00000 0.49483 4.34735 R6 3.85252 0.14529 0.49483 0.00000 0.49483 4.34735 R7 4.19694 -0.02569 -0.01913 0.00000 -0.01913 4.17782 R8 4.19694 -0.02569 -0.01913 0.00000 -0.01913 4.17782 A1 1.74420 -0.01173 0.09168 0.00000 0.09172 1.83592 A2 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A3 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A4 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A5 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A6 1.91235 0.00595 0.00033 0.00000 -0.00100 1.91135 A7 1.74420 -0.01173 0.09168 0.00000 0.09172 1.83592 A8 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A9 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A10 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A11 1.95079 0.00110 -0.02156 0.00000 -0.02185 1.92893 A12 1.91235 0.00595 0.00033 0.00000 -0.00100 1.91135 A13 1.39739 0.01173 -0.09168 0.00000 -0.09172 1.30567 A14 1.39739 0.01173 -0.09168 0.00000 -0.09172 1.30567 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06626 -0.00470 0.01655 0.00000 0.01599 2.08225 D3 -2.06626 0.00470 -0.01655 0.00000 -0.01599 -2.08225 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06626 0.00470 -0.01655 0.00000 -0.01599 -2.08225 D6 2.06626 -0.00470 0.01655 0.00000 0.01599 2.08225 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06626 0.00470 -0.01655 0.00000 -0.01599 -2.08225 D9 2.06626 -0.00470 0.01655 0.00000 0.01599 2.08225 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.06626 -0.00470 0.01655 0.00000 0.01599 2.08225 D12 -2.06626 0.00470 -0.01655 0.00000 -0.01599 -2.08225 Item Value Threshold Converged? Maximum Force 0.145292 0.000450 NO RMS Force 0.050842 0.000300 NO Maximum Displacement 0.503570 0.001800 NO RMS Displacement 0.138842 0.001200 NO Predicted change in Energy=-1.481515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.397429 0.000000 2 13 0 0.000000 1.397429 0.000000 3 35 0 0.000000 0.000000 1.827449 4 35 0 0.000000 0.000000 -1.827449 5 17 0 1.805575 -2.673188 0.000000 6 17 0 -1.805575 -2.673188 0.000000 7 17 0 1.805575 2.673188 0.000000 8 17 0 -1.805575 2.673188 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794858 0.000000 3 Br 2.300517 2.300517 0.000000 4 Br 2.300517 2.300517 3.654898 0.000000 5 Cl 2.210806 4.453092 3.707507 3.707507 0.000000 6 Cl 2.210806 4.453092 3.707507 3.707507 3.611151 7 Cl 4.453092 2.210806 3.707507 3.707507 5.346376 8 Cl 4.453092 2.210806 3.707507 3.707507 6.451678 6 7 8 6 Cl 0.000000 7 Cl 6.451678 0.000000 8 Cl 5.346376 3.611151 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.397429 0.000000 0.000000 2 13 0 -1.397429 0.000000 0.000000 3 35 0 0.000000 1.827449 0.000000 4 35 0 0.000000 -1.827449 0.000000 5 17 0 2.673188 0.000000 -1.805575 6 17 0 2.673188 0.000000 1.805575 7 17 0 -2.673188 0.000000 -1.805575 8 17 0 -2.673188 0.000000 1.805575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5140591 0.3237682 0.3096635 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6631190309 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.69D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.35775422 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.099165569 0.000000000 2 13 0.000000000 0.099165569 0.000000000 3 35 0.000000000 0.000000000 0.034042932 4 35 0.000000000 0.000000000 -0.034042932 5 17 -0.018672600 0.019390191 0.000000000 6 17 0.018672600 0.019390191 0.000000000 7 17 -0.018672600 -0.019390191 0.000000000 8 17 0.018672600 -0.019390191 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099165569 RMS 0.032199925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031861479 RMS 0.017359310 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66292. Iteration 1 RMS(Cart)= 0.05813950 RMS(Int)= 0.04358683 Iteration 2 RMS(Cart)= 0.03893360 RMS(Int)= 0.00024231 Iteration 3 RMS(Cart)= 0.00006879 RMS(Int)= 0.00024050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024050 ClnCor: largest displacement from symmetrization is 3.13D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34735 0.03186 0.32803 0.00000 0.32803 4.67538 R2 4.34735 0.03186 0.32803 0.00000 0.32803 4.67538 R3 4.17782 -0.02644 -0.01268 0.00000 -0.01268 4.16514 R4 4.17782 -0.02644 -0.01268 0.00000 -0.01268 4.16514 R5 4.34735 0.03186 0.32803 0.00000 0.32803 4.67538 R6 4.34735 0.03186 0.32803 0.00000 0.32803 4.67538 R7 4.17782 -0.02644 -0.01268 0.00000 -0.01268 4.16514 R8 4.17782 -0.02644 -0.01268 0.00000 -0.01268 4.16514 A1 1.83592 -0.02513 0.06080 0.00000 0.06081 1.89673 A2 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A3 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A4 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A5 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A6 1.91135 0.00963 -0.00066 0.00000 -0.00138 1.90997 A7 1.83592 -0.02513 0.06080 0.00000 0.06081 1.89673 A8 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A9 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A10 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A11 1.92893 0.00360 -0.01449 0.00000 -0.01466 1.91427 A12 1.91135 0.00963 -0.00066 0.00000 -0.00138 1.90997 A13 1.30567 0.02513 -0.06080 0.00000 -0.06081 1.24486 A14 1.30567 0.02513 -0.06080 0.00000 -0.06081 1.24486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09256 D3 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09256 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09256 D6 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09256 D9 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09256 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09256 D12 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09256 Item Value Threshold Converged? Maximum Force 0.031861 0.000450 NO RMS Force 0.017359 0.000300 NO Maximum Displacement 0.345193 0.001800 NO RMS Displacement 0.090588 0.001200 NO Predicted change in Energy=-1.471755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.442434 0.000000 2 13 0 0.000000 1.442434 0.000000 3 35 0 0.000000 0.000000 2.010117 4 35 0 0.000000 0.000000 -2.010117 5 17 0 1.799218 -2.715563 0.000000 6 17 0 -1.799218 -2.715563 0.000000 7 17 0 1.799218 2.715563 0.000000 8 17 0 -1.799218 2.715563 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884868 0.000000 3 Br 2.474103 2.474103 0.000000 4 Br 2.474103 2.474103 4.020234 0.000000 5 Cl 2.204097 4.530576 3.827798 3.827798 0.000000 6 Cl 2.204097 4.530576 3.827798 3.827798 3.598436 7 Cl 4.530576 2.204097 3.827798 3.827798 5.431125 8 Cl 4.530576 2.204097 3.827798 3.827798 6.515049 6 7 8 6 Cl 0.000000 7 Cl 6.515049 0.000000 8 Cl 5.431125 3.598436 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.442434 0.000000 0.000000 2 13 0 -1.442434 0.000000 0.000000 3 35 0 0.000000 2.010117 0.000000 4 35 0 0.000000 -2.010117 0.000000 5 17 0 2.715563 0.000000 -1.799218 6 17 0 2.715563 0.000000 1.799218 7 17 0 -2.715563 0.000000 -1.799218 8 17 0 -2.715563 0.000000 1.799218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4634154 0.3165426 0.2836806 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6683313652 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.64D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.36976782 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.063959517 0.000000000 2 13 0.000000000 0.063959517 0.000000000 3 35 0.000000000 0.000000000 -0.016580839 4 35 0.000000000 0.000000000 0.016580839 5 17 -0.018159644 0.020531239 0.000000000 6 17 0.018159644 0.020531239 0.000000000 7 17 -0.018159644 -0.020531239 0.000000000 8 17 0.018159644 -0.020531239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063959517 RMS 0.022114009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028021748 RMS 0.014532162 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09427 0.11574 0.14706 0.17084 0.17084 Eigenvalues --- 0.17084 0.17145 0.17980 0.19199 0.19609 Eigenvalues --- 0.21254 0.21254 0.21254 0.21254 0.25924 Eigenvalues --- 1.12009 1.28126 1.32985 RFO step: Lambda=-3.06763075D-02 EMin= 9.42695957D-02 Quartic linear search produced a step of -0.21830. Iteration 1 RMS(Cart)= 0.06770287 RMS(Int)= 0.00307345 Iteration 2 RMS(Cart)= 0.00263697 RMS(Int)= 0.00079627 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079627 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67538 -0.00006 -0.07161 0.01672 -0.05489 4.62049 R2 4.67538 -0.00006 -0.07161 0.01672 -0.05489 4.62049 R3 4.16514 -0.02668 0.00277 -0.13224 -0.12947 4.03567 R4 4.16514 -0.02668 0.00277 -0.13224 -0.12947 4.03567 R5 4.67538 -0.00006 -0.07161 0.01672 -0.05489 4.62049 R6 4.67538 -0.00006 -0.07161 0.01672 -0.05489 4.62049 R7 4.16514 -0.02668 0.00277 -0.13224 -0.12947 4.03567 R8 4.16514 -0.02668 0.00277 -0.13224 -0.12947 4.03567 A1 1.89673 -0.02802 -0.01327 -0.10182 -0.11584 1.78089 A2 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A3 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A4 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A5 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A6 1.90997 0.01203 0.00030 0.05926 0.05848 1.96845 A7 1.89673 -0.02802 -0.01327 -0.10182 -0.11584 1.78089 A8 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A9 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A10 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A11 1.91427 0.00394 0.00320 0.01040 0.01217 1.92644 A12 1.90997 0.01203 0.00030 0.05926 0.05848 1.96845 A13 1.24486 0.02802 0.01327 0.10182 0.11584 1.36070 A14 1.24486 0.02802 0.01327 0.10182 0.11584 1.36070 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09256 -0.00986 -0.00225 -0.04294 -0.04490 2.04766 D3 -2.09256 0.00986 0.00225 0.04294 0.04490 -2.04766 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09256 0.00986 0.00225 0.04294 0.04490 -2.04766 D6 2.09256 -0.00986 -0.00225 -0.04294 -0.04490 2.04766 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09256 0.00986 0.00225 0.04294 0.04490 -2.04766 D9 2.09256 -0.00986 -0.00225 -0.04294 -0.04490 2.04766 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09256 -0.00986 -0.00225 -0.04294 -0.04490 2.04766 D12 -2.09256 0.00986 0.00225 0.04294 0.04490 -2.04766 Item Value Threshold Converged? Maximum Force 0.028022 0.000450 NO RMS Force 0.014532 0.000300 NO Maximum Displacement 0.206827 0.001800 NO RMS Displacement 0.068017 0.001200 NO Predicted change in Energy=-1.786790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.538104 0.000000 2 13 0 0.000000 1.538104 0.000000 3 35 0 0.000000 0.000000 1.900669 4 35 0 0.000000 0.000000 -1.900669 5 17 0 1.778609 -2.720168 0.000000 6 17 0 -1.778609 -2.720168 0.000000 7 17 0 1.778609 2.720168 0.000000 8 17 0 -1.778609 2.720168 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076209 0.000000 3 Br 2.445058 2.445058 0.000000 4 Br 2.445058 2.445058 3.801337 0.000000 5 Cl 2.135585 4.614795 3.765011 3.765011 0.000000 6 Cl 2.135585 4.614795 3.765011 3.765011 3.557217 7 Cl 4.614795 2.135585 3.765011 3.765011 5.440336 8 Cl 4.614795 2.135585 3.765011 3.765011 6.500081 6 7 8 6 Cl 0.000000 7 Cl 6.500081 0.000000 8 Cl 5.440336 3.557217 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.538104 0.000000 0.000000 2 13 0 -1.538104 0.000000 0.000000 3 35 0 0.000000 1.900669 0.000000 4 35 0 0.000000 -1.900669 0.000000 5 17 0 2.720168 0.000000 -1.778609 6 17 0 2.720168 0.000000 1.778609 7 17 0 -2.720168 0.000000 -1.778609 8 17 0 -2.720168 0.000000 1.778609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990509 0.3148514 0.2916482 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1533111844 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.44D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.39409785 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.037565473 0.000000000 2 13 0.000000000 0.037565473 0.000000000 3 35 0.000000000 0.000000000 -0.005003479 4 35 0.000000000 0.000000000 0.005003479 5 17 -0.006073423 0.009780048 0.000000000 6 17 0.006073423 0.009780048 0.000000000 7 17 -0.006073423 -0.009780048 0.000000000 8 17 0.006073423 -0.009780048 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037565473 RMS 0.011906830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016938832 RMS 0.008008203 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1884D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11019 0.11574 0.15404 0.17084 Eigenvalues --- 0.17084 0.17084 0.18890 0.19572 0.19976 Eigenvalues --- 0.20425 0.20425 0.20425 0.20425 0.24031 Eigenvalues --- 1.15692 1.26743 1.32985 RFO step: Lambda=-3.85651619D-03 EMin= 8.86807676D-02 Quartic linear search produced a step of 0.85777. Iteration 1 RMS(Cart)= 0.07210377 RMS(Int)= 0.00422183 Iteration 2 RMS(Cart)= 0.00343105 RMS(Int)= 0.00202335 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00202334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00202334 ClnCor: largest displacement from symmetrization is 5.38D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62049 0.00372 -0.04708 0.06091 0.01383 4.63432 R2 4.62049 0.00372 -0.04708 0.06091 0.01383 4.63432 R3 4.03567 -0.01047 -0.11105 0.01448 -0.09657 3.93910 R4 4.03567 -0.01047 -0.11105 0.01448 -0.09657 3.93910 R5 4.62049 0.00372 -0.04708 0.06091 0.01383 4.63432 R6 4.62049 0.00372 -0.04708 0.06091 0.01383 4.63432 R7 4.03567 -0.01047 -0.11105 0.01448 -0.09657 3.93910 R8 4.03567 -0.01047 -0.11105 0.01448 -0.09657 3.93910 A1 1.78089 -0.01694 -0.09936 -0.02636 -0.12759 1.65330 A2 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A3 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A4 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A5 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A6 1.96845 0.00893 0.05016 0.03902 0.08682 2.05527 A7 1.78089 -0.01694 -0.09936 -0.02636 -0.12759 1.65330 A8 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A9 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A10 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A11 1.92644 0.00139 0.01044 -0.00485 0.00201 1.92845 A12 1.96845 0.00893 0.05016 0.03902 0.08682 2.05527 A13 1.36070 0.01694 0.09936 0.02636 0.12759 1.48830 A14 1.36070 0.01694 0.09936 0.02636 0.12759 1.48830 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04766 -0.00674 -0.03851 -0.02161 -0.05889 1.98877 D3 -2.04766 0.00674 0.03851 0.02161 0.05889 -1.98877 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04766 0.00674 0.03851 0.02161 0.05889 -1.98877 D6 2.04766 -0.00674 -0.03851 -0.02161 -0.05889 1.98877 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04766 0.00674 0.03851 0.02161 0.05889 -1.98877 D9 2.04766 -0.00674 -0.03851 -0.02161 -0.05889 1.98877 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04766 -0.00674 -0.03851 -0.02161 -0.05889 1.98877 D12 -2.04766 0.00674 0.03851 0.02161 0.05889 -1.98877 Item Value Threshold Converged? Maximum Force 0.016939 0.000450 NO RMS Force 0.008008 0.000300 NO Maximum Displacement 0.232440 0.001800 NO RMS Displacement 0.072739 0.001200 NO Predicted change in Energy=-9.855320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.661106 0.000000 2 13 0 0.000000 1.661106 0.000000 3 35 0 0.000000 0.000000 1.804130 4 35 0 0.000000 0.000000 -1.804130 5 17 0 1.784482 -2.738458 0.000000 6 17 0 -1.784482 -2.738458 0.000000 7 17 0 1.784482 2.738458 0.000000 8 17 0 -1.784482 2.738458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322212 0.000000 3 Br 2.452378 2.452378 0.000000 4 Br 2.452378 2.452378 3.608259 0.000000 5 Cl 2.084482 4.747688 3.733418 3.733418 0.000000 6 Cl 2.084482 4.747688 3.733418 3.733418 3.568965 7 Cl 4.747688 2.084482 3.733418 3.733418 5.476915 8 Cl 4.747688 2.084482 3.733418 3.733418 6.537133 6 7 8 6 Cl 0.000000 7 Cl 6.537133 0.000000 8 Cl 5.476915 3.568965 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.661106 0.000000 0.000000 2 13 0 -1.661106 0.000000 0.000000 3 35 0 0.000000 1.804130 0.000000 4 35 0 0.000000 -1.804130 0.000000 5 17 0 2.738458 0.000000 -1.784482 6 17 0 2.738458 0.000000 1.784482 7 17 0 -2.738458 0.000000 -1.784482 8 17 0 -2.738458 0.000000 1.784482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268997 0.3075463 0.2952695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8702896505 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.76D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40445749 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.008264088 0.000000000 2 13 0.000000000 0.008264088 0.000000000 3 35 0.000000000 0.000000000 0.002809045 4 35 0.000000000 0.000000000 -0.002809045 5 17 0.004829846 -0.000428959 0.000000000 6 17 -0.004829846 -0.000428959 0.000000000 7 17 0.004829846 0.000428959 0.000000000 8 17 -0.004829846 0.000428959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008264088 RMS 0.003204277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004822769 RMS 0.003055509 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.04D-02 DEPred=-9.86D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1464D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08802 0.09734 0.11574 0.16311 0.17084 Eigenvalues --- 0.17084 0.17084 0.19434 0.19434 0.19434 Eigenvalues --- 0.19434 0.19906 0.20470 0.21813 0.23788 Eigenvalues --- 1.19533 1.25084 1.32985 RFO step: Lambda=-1.83000357D-03 EMin= 8.80216160D-02 Quartic linear search produced a step of 0.18304. Iteration 1 RMS(Cart)= 0.03232677 RMS(Int)= 0.00065758 Iteration 2 RMS(Cart)= 0.00048641 RMS(Int)= 0.00045934 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045934 ClnCor: largest displacement from symmetrization is 2.67D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63432 0.00412 0.00253 0.03436 0.03690 4.67122 R2 4.63432 0.00412 0.00253 0.03436 0.03690 4.67122 R3 3.93910 0.00436 -0.01768 0.02583 0.00815 3.94725 R4 3.93910 0.00436 -0.01768 0.02583 0.00815 3.94725 R5 4.63432 0.00412 0.00253 0.03436 0.03690 4.67122 R6 4.63432 0.00412 0.00253 0.03436 0.03690 4.67122 R7 3.93910 0.00436 -0.01768 0.02583 0.00815 3.94725 R8 3.93910 0.00436 -0.01768 0.02583 0.00815 3.94725 A1 1.65330 -0.00482 -0.02335 -0.01882 -0.04261 1.61069 A2 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A3 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A4 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A5 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A6 2.05527 0.00394 0.01589 0.02383 0.03936 2.09464 A7 1.65330 -0.00482 -0.02335 -0.01882 -0.04261 1.61069 A8 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A9 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A10 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A11 1.92845 -0.00024 0.00037 -0.00356 -0.00397 1.92448 A12 2.05527 0.00394 0.01589 0.02383 0.03936 2.09464 A13 1.48830 0.00482 0.02335 0.01882 0.04261 1.53090 A14 1.48830 0.00482 0.02335 0.01882 0.04261 1.53090 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.98877 -0.00247 -0.01078 -0.01320 -0.02359 1.96518 D3 -1.98877 0.00247 0.01078 0.01320 0.02359 -1.96518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.98877 0.00247 0.01078 0.01320 0.02359 -1.96518 D6 1.98877 -0.00247 -0.01078 -0.01320 -0.02359 1.96518 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.98877 0.00247 0.01078 0.01320 0.02359 -1.96518 D9 1.98877 -0.00247 -0.01078 -0.01320 -0.02359 1.96518 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.98877 -0.00247 -0.01078 -0.01320 -0.02359 1.96518 D12 -1.98877 0.00247 0.01078 0.01320 0.02359 -1.96518 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.097474 0.001800 NO RMS Displacement 0.032472 0.001200 NO Predicted change in Energy=-1.206216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.712687 0.000000 2 13 0 0.000000 1.712687 0.000000 3 35 0 0.000000 0.000000 1.782415 4 35 0 0.000000 0.000000 -1.782415 5 17 0 1.809075 -2.756867 0.000000 6 17 0 -1.809075 -2.756867 0.000000 7 17 0 1.809075 2.756867 0.000000 8 17 0 -1.809075 2.756867 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425374 0.000000 3 Br 2.471903 2.471903 0.000000 4 Br 2.471903 2.471903 3.564831 0.000000 5 Cl 2.088794 4.821791 3.748342 3.748342 0.000000 6 Cl 2.088794 4.821791 3.748342 3.748342 3.618149 7 Cl 4.821791 2.088794 3.748342 3.748342 5.513734 8 Cl 4.821791 2.088794 3.748342 3.748342 6.594866 6 7 8 6 Cl 0.000000 7 Cl 6.594866 0.000000 8 Cl 5.513734 3.618149 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.712687 0.000000 0.000000 2 13 0 -1.712687 0.000000 0.000000 3 35 0 0.000000 0.000000 1.782415 4 35 0 0.000000 0.000000 -1.782415 5 17 0 2.756867 1.809075 0.000000 6 17 0 2.756867 -1.809075 0.000000 7 17 0 -2.756867 1.809075 0.000000 8 17 0 -2.756867 -1.809075 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268616 0.3009705 0.2933415 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0642795945 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.52D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (AG) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40602020 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.002799116 0.000000000 2 13 0.000000000 0.002799116 0.000000000 3 35 0.000000000 0.000000000 0.002410368 4 35 0.000000000 0.000000000 -0.002410368 5 17 0.002208981 -0.000259069 0.000000000 6 17 -0.002208981 -0.000259069 0.000000000 7 17 0.002208981 0.000259069 0.000000000 8 17 -0.002208981 0.000259069 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799116 RMS 0.001400546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042674 RMS 0.001174821 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.56D-03 DEPred=-1.21D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9281D+00 4.3108D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06518 0.10769 0.11574 0.16658 0.17084 Eigenvalues --- 0.17084 0.17084 0.19087 0.19087 0.19087 Eigenvalues --- 0.19087 0.19421 0.20253 0.20662 0.24320 Eigenvalues --- 1.20830 1.24559 1.32985 RFO step: Lambda=-1.12005613D-04 EMin= 6.51835783D-02 Quartic linear search produced a step of 0.51535. Iteration 1 RMS(Cart)= 0.01517285 RMS(Int)= 0.00018493 Iteration 2 RMS(Cart)= 0.00009979 RMS(Int)= 0.00015456 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015456 ClnCor: largest displacement from symmetrization is 4.94D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67122 0.00202 0.01901 0.01167 0.03068 4.70190 R2 4.67122 0.00202 0.01901 0.01167 0.03068 4.70190 R3 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R4 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R5 4.67122 0.00202 0.01901 0.01167 0.03068 4.70190 R6 4.67122 0.00202 0.01901 0.01167 0.03068 4.70190 R7 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R8 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 A1 1.61069 -0.00072 -0.02196 0.00799 -0.01411 1.59658 A2 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A3 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A4 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A5 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A6 2.09464 0.00166 0.02029 0.00177 0.02199 2.11663 A7 1.61069 -0.00072 -0.02196 0.00799 -0.01411 1.59658 A8 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A9 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A10 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A11 1.92448 -0.00039 -0.00205 -0.00210 -0.00440 1.92008 A12 2.09464 0.00166 0.02029 0.00177 0.02199 2.11663 A13 1.53090 0.00072 0.02196 -0.00799 0.01411 1.54501 A14 1.53090 0.00072 0.02196 -0.00799 0.01411 1.54501 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96518 -0.00080 -0.01216 0.00064 -0.01136 1.95383 D3 -1.96518 0.00080 0.01216 -0.00064 0.01136 -1.95383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96518 0.00080 0.01216 -0.00064 0.01136 -1.95383 D6 1.96518 -0.00080 -0.01216 0.00064 -0.01136 1.95383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96518 0.00080 0.01216 -0.00064 0.01136 -1.95383 D9 1.96518 -0.00080 -0.01216 0.00064 -0.01136 1.95383 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96518 -0.00080 -0.01216 0.00064 -0.01136 1.95383 D12 -1.96518 0.00080 0.01216 -0.00064 0.01136 -1.95383 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.045097 0.001800 NO RMS Displacement 0.015179 0.001200 NO Predicted change in Energy=-2.484095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736551 0.000000 2 13 0 0.000000 1.736551 0.000000 3 35 0 0.000000 0.000000 1.781915 4 35 0 0.000000 0.000000 -1.781915 5 17 0 1.824158 -2.762866 0.000000 6 17 0 -1.824158 -2.762866 0.000000 7 17 0 1.824158 2.762866 0.000000 8 17 0 -1.824158 2.762866 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473103 0.000000 3 Br 2.488138 2.488138 0.000000 4 Br 2.488138 2.488138 3.563831 0.000000 5 Cl 2.093054 4.855132 3.759814 3.759814 0.000000 6 Cl 2.093054 4.855132 3.759814 3.759814 3.648317 7 Cl 4.855132 2.093054 3.759814 3.759814 5.525732 8 Cl 4.855132 2.093054 3.759814 3.759814 6.621475 6 7 8 6 Cl 0.000000 7 Cl 6.621475 0.000000 8 Cl 5.525732 3.648317 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736551 0.000000 0.000000 2 13 0 -1.736551 0.000000 0.000000 3 35 0 0.000000 0.000000 1.781915 4 35 0 0.000000 0.000000 -1.781915 5 17 0 2.762866 1.824158 0.000000 6 17 0 2.762866 -1.824158 0.000000 7 17 0 -2.762866 1.824158 0.000000 8 17 0 -2.762866 -1.824158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228368 0.2979998 0.2918521 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6611011269 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.88D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40629389 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000177394 0.000000000 2 13 0.000000000 0.000177394 0.000000000 3 35 0.000000000 0.000000000 0.000515110 4 35 0.000000000 0.000000000 -0.000515110 5 17 0.000263074 0.000149184 0.000000000 6 17 -0.000263074 0.000149184 0.000000000 7 17 0.000263074 -0.000149184 0.000000000 8 17 -0.000263074 -0.000149184 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515110 RMS 0.000199945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500536 RMS 0.000254096 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.74D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.9281D+00 2.5055D-01 Trust test= 1.10D+00 RLast= 8.35D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05882 0.10203 0.11574 0.16798 0.17084 Eigenvalues --- 0.17084 0.17084 0.18138 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24838 Eigenvalues --- 1.21352 1.24441 1.32985 RFO step: Lambda=-9.82801279D-06 EMin= 5.88195097D-02 Quartic linear search produced a step of 0.08182. Iteration 1 RMS(Cart)= 0.00270271 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70190 0.00014 0.00251 0.00099 0.00350 4.70541 R2 4.70190 0.00014 0.00251 0.00099 0.00350 4.70541 R3 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R4 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R5 4.70190 0.00014 0.00251 0.00099 0.00350 4.70541 R6 4.70190 0.00014 0.00251 0.00099 0.00350 4.70541 R7 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R8 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 A1 1.59658 0.00047 -0.00115 0.00300 0.00184 1.59842 A2 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A3 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A4 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A5 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A6 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A7 1.59658 0.00047 -0.00115 0.00300 0.00184 1.59842 A8 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A9 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A10 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A11 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A12 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A13 1.54501 -0.00047 0.00115 -0.00300 -0.00184 1.54317 A14 1.54501 -0.00047 0.00115 -0.00300 -0.00184 1.54317 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D3 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D6 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D9 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D12 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.005616 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-6.404445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736205 0.000000 2 13 0 0.000000 1.736205 0.000000 3 35 0 0.000000 0.000000 1.784841 4 35 0 0.000000 0.000000 -1.784841 5 17 0 1.826218 -2.759894 0.000000 6 17 0 -1.826218 -2.759894 0.000000 7 17 0 1.826218 2.759894 0.000000 8 17 0 -1.826218 2.759894 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472410 0.000000 3 Br 2.489993 2.489993 0.000000 4 Br 2.489993 2.489993 3.569683 0.000000 5 Cl 2.093565 4.852832 3.760020 3.760020 0.000000 6 Cl 2.093565 4.852832 3.760020 3.760020 3.652437 7 Cl 4.852832 2.093565 3.760020 3.760020 5.519789 8 Cl 4.852832 2.093565 3.760020 3.760020 6.618789 6 7 8 6 Cl 0.000000 7 Cl 6.618789 0.000000 8 Cl 5.519789 3.652437 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736205 0.000000 0.000000 2 13 0 -1.736205 0.000000 0.000000 3 35 0 0.000000 0.000000 1.784841 4 35 0 0.000000 0.000000 -1.784841 5 17 0 2.759894 1.826218 0.000000 6 17 0 2.759894 -1.826218 0.000000 7 17 0 -2.759894 1.826218 0.000000 8 17 0 -2.759894 -1.826218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213809 0.2982300 0.2919724 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5642609968 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.87D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630270 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000034240 0.000000000 2 13 0.000000000 0.000034240 0.000000000 3 35 0.000000000 0.000000000 0.000018957 4 35 0.000000000 0.000000000 -0.000018957 5 17 0.000044686 0.000171797 0.000000000 6 17 -0.000044686 0.000171797 0.000000000 7 17 0.000044686 -0.000171797 0.000000000 8 17 -0.000044686 -0.000171797 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171797 RMS 0.000073345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330975 RMS 0.000150993 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.81D-06 DEPred=-6.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.9281D+00 3.1263D-02 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10568 0.11574 0.14078 0.16795 Eigenvalues --- 0.17084 0.17084 0.17084 0.18972 0.18972 Eigenvalues --- 0.18972 0.18972 0.20385 0.20741 0.22315 Eigenvalues --- 1.21343 1.24482 1.32985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12963838D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57713 -0.57713 Iteration 1 RMS(Cart)= 0.00316638 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 5.52D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70541 -0.00010 0.00202 -0.00135 0.00068 4.70608 R2 4.70541 -0.00010 0.00202 -0.00135 0.00068 4.70608 R3 3.95626 -0.00005 0.00056 -0.00045 0.00011 3.95637 R4 3.95626 -0.00005 0.00056 -0.00045 0.00011 3.95637 R5 4.70541 -0.00010 0.00202 -0.00135 0.00068 4.70608 R6 4.70541 -0.00010 0.00202 -0.00135 0.00068 4.70608 R7 3.95626 -0.00005 0.00056 -0.00045 0.00011 3.95637 R8 3.95626 -0.00005 0.00056 -0.00045 0.00011 3.95637 A1 1.59842 0.00025 0.00106 0.00057 0.00164 1.60006 A2 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A3 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A4 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A5 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A6 2.11978 0.00033 0.00182 0.00160 0.00342 2.12319 A7 1.59842 0.00025 0.00106 0.00057 0.00164 1.60006 A8 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A9 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A10 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A11 1.91872 -0.00015 -0.00079 -0.00062 -0.00141 1.91731 A12 2.11978 0.00033 0.00182 0.00160 0.00342 2.12319 A13 1.54317 -0.00025 -0.00106 -0.00057 -0.00164 1.54154 A14 1.54317 -0.00025 -0.00106 -0.00057 -0.00164 1.54154 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D3 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D6 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D9 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D12 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008132 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-3.078055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.734994 0.000000 2 13 0 0.000000 1.734994 0.000000 3 35 0 0.000000 0.000000 1.786517 4 35 0 0.000000 0.000000 -1.786517 5 17 0 1.828014 -2.755591 0.000000 6 17 0 -1.828014 -2.755591 0.000000 7 17 0 1.828014 2.755591 0.000000 8 17 0 -1.828014 2.755591 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469989 0.000000 3 Br 2.490351 2.490351 0.000000 4 Br 2.490351 2.490351 3.573035 0.000000 5 Cl 2.093622 4.848401 3.758532 3.758532 0.000000 6 Cl 2.093622 4.848401 3.758532 3.758532 3.656029 7 Cl 4.848401 2.093622 3.758532 3.758532 5.511182 8 Cl 4.848401 2.093622 3.758532 3.758532 6.613598 6 7 8 6 Cl 0.000000 7 Cl 6.613598 0.000000 8 Cl 5.511182 3.656029 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734994 0.000000 0.000000 2 13 0 -1.734994 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786517 4 35 0 0.000000 0.000000 -1.786517 5 17 0 2.755591 1.828014 0.000000 6 17 0 2.755591 -1.828014 0.000000 7 17 0 -2.755591 1.828014 0.000000 8 17 0 -2.755591 -1.828014 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203809 0.2986933 0.2924119 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7398180845 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.83D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630674 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000057513 0.000000000 2 13 0.000000000 -0.000057513 0.000000000 3 35 0.000000000 0.000000000 -0.000150370 4 35 0.000000000 0.000000000 0.000150370 5 17 -0.000032055 0.000093898 0.000000000 6 17 0.000032055 0.000093898 0.000000000 7 17 -0.000032055 -0.000093898 0.000000000 8 17 0.000032055 -0.000093898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150370 RMS 0.000061649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139388 RMS 0.000075156 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.04D-06 DEPred=-3.08D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-03 DXNew= 1.9281D+00 2.3560D-02 Trust test= 1.31D+00 RLast= 7.85D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05410 0.08566 0.11574 0.13155 0.16794 Eigenvalues --- 0.17084 0.17084 0.17084 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20167 0.20384 0.20742 Eigenvalues --- 1.21326 1.24509 1.32985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.97689409D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25620 -1.97003 0.71383 Iteration 1 RMS(Cart)= 0.00234371 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.46D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R2 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R3 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R4 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R5 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R6 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R7 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A2 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A3 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A5 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A6 2.12319 0.00013 0.00204 -0.00018 0.00186 2.12506 A7 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A8 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A9 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A10 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A11 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A12 2.12319 0.00013 0.00204 -0.00018 0.00186 2.12506 A13 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 A14 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95175 -0.00004 -0.00070 0.00011 -0.00060 1.95115 D3 -1.95175 0.00004 0.00070 -0.00011 0.00060 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95175 0.00004 0.00070 -0.00011 0.00060 -1.95115 D6 1.95175 -0.00004 -0.00070 0.00011 -0.00060 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95175 0.00004 0.00070 -0.00011 0.00060 -1.95115 D9 1.95175 -0.00004 -0.00070 0.00011 -0.00060 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95175 -0.00004 -0.00070 0.00011 -0.00060 1.95115 D12 -1.95175 0.00004 0.00070 -0.00011 0.00060 -1.95115 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-8.012443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733437 0.000000 2 13 0 0.000000 1.733437 0.000000 3 35 0 0.000000 0.000000 1.786620 4 35 0 0.000000 0.000000 -1.786620 5 17 0 1.828803 -2.752239 0.000000 6 17 0 -1.828803 -2.752239 0.000000 7 17 0 1.828803 2.752239 0.000000 8 17 0 -1.828803 2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Br 2.489340 2.489340 0.000000 4 Br 2.489340 2.489340 3.573240 0.000000 5 Cl 2.093437 4.844153 3.756508 3.756508 0.000000 6 Cl 2.093437 4.844153 3.756508 3.756508 3.657606 7 Cl 4.844153 2.093437 3.756508 3.756508 5.504479 8 Cl 4.844153 2.093437 3.756508 3.756508 6.608885 6 7 8 6 Cl 0.000000 7 Cl 6.608885 0.000000 8 Cl 5.504479 3.657606 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733437 0.000000 0.000000 2 13 0 -1.733437 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786620 4 35 0 0.000000 0.000000 -1.786620 5 17 0 2.752239 1.828803 0.000000 6 17 0 2.752239 -1.828803 0.000000 7 17 0 -2.752239 1.828803 0.000000 8 17 0 -2.752239 -1.828803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991301 0.2928891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0350904370 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ss4612\Desktop\Al2Cl4Br2 calculations\isomer1- bridging bromine\SS_Al2Cl4Br2_bridgingBromine_isomer1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000002374 0.000000000 2 13 0.000000000 -0.000002374 0.000000000 3 35 0.000000000 0.000000000 -0.000005738 4 35 0.000000000 0.000000000 0.000005738 5 17 0.000001270 -0.000000374 0.000000000 6 17 -0.000001270 -0.000000374 0.000000000 7 17 0.000001270 0.000000374 0.000000000 8 17 -0.000001270 0.000000374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005738 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002950 RMS 0.000001482 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-8.01D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.9281D+00 1.7339D-02 Trust test= 1.55D+00 RLast= 5.78D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05542 0.07104 0.11574 0.12546 0.16793 Eigenvalues --- 0.17084 0.17084 0.17084 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19066 0.20383 0.20742 Eigenvalues --- 1.21306 1.24518 1.32985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00530 -0.00670 -0.00314 0.00454 Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R2 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R3 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R4 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R5 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R6 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R7 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R8 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 A1 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A2 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A3 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A6 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A7 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A8 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A10 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A13 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D3 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D6 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D9 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D12 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.941357D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7312 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.809 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.809 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.809 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.809 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7568 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7312 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.809 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.809 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.809 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.809 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7568 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2688 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2688 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.7928 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.7928 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.7928 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.7928 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.7928 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.7928 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 111.7928 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.7928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733437 0.000000 2 13 0 0.000000 1.733437 0.000000 3 35 0 0.000000 0.000000 1.786620 4 35 0 0.000000 0.000000 -1.786620 5 17 0 1.828803 -2.752239 0.000000 6 17 0 -1.828803 -2.752239 0.000000 7 17 0 1.828803 2.752239 0.000000 8 17 0 -1.828803 2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Br 2.489340 2.489340 0.000000 4 Br 2.489340 2.489340 3.573240 0.000000 5 Cl 2.093437 4.844153 3.756508 3.756508 0.000000 6 Cl 2.093437 4.844153 3.756508 3.756508 3.657606 7 Cl 4.844153 2.093437 3.756508 3.756508 5.504479 8 Cl 4.844153 2.093437 3.756508 3.756508 6.608885 6 7 8 6 Cl 0.000000 7 Cl 6.608885 0.000000 8 Cl 5.504479 3.657606 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733437 0.000000 0.000000 2 13 0 -1.733437 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786620 4 35 0 0.000000 0.000000 -1.786620 5 17 0 2.752239 1.828803 0.000000 6 17 0 2.752239 -1.828803 0.000000 7 17 0 -2.752239 1.828803 0.000000 8 17 0 -2.752239 -1.828803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991301 0.2928891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 0.213344 0.213344 0.412331 0.412331 2 Al -0.036929 11.303505 0.213344 0.213344 -0.004220 -0.004220 3 Br 0.213344 0.213344 6.815836 -0.047319 -0.017819 -0.017819 4 Br 0.213344 0.213344 -0.047319 6.815836 -0.017819 -0.017819 5 Cl 0.412331 -0.004220 -0.017819 -0.017819 16.828077 -0.017302 6 Cl 0.412331 -0.004220 -0.017819 -0.017819 -0.017302 16.828077 7 Cl -0.004220 0.412331 -0.017819 -0.017819 0.000047 -0.000001 8 Cl -0.004220 0.412331 -0.017819 -0.017819 -0.000001 0.000047 7 8 1 Al -0.004220 -0.004220 2 Al 0.412331 0.412331 3 Br -0.017819 -0.017819 4 Br -0.017819 -0.017819 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123927 4 Br -0.123927 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123927 4 Br -0.123927 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Electronic spatial extent (au): = 3338.5074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1834 YYYY= -1154.9760 ZZZZ= -708.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1743 XXZZ= -580.3115 YYZZ= -317.4717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500350904370D+02 E-N=-7.084745322586D+03 KE= 2.329846332336D+03 Symmetry AG KE= 6.165032744705D+02 Symmetry B1G KE= 4.348497299627D+02 Symmetry B2G KE= 6.651087837645D+01 Symmetry B3G KE= 4.698315965705D+01 Symmetry AU KE= 4.561554661002D+01 Symmetry B1U KE= 6.739551706866D+01 Symmetry B2U KE= 4.361651588496D+02 Symmetry B3U KE= 6.158230673409D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS4612|19-O ct-2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2C l4Br2_bridgingBromine_isomer1_opt||0,1|Al,0.,-1.7334371769,0.|Al,0.,1. 7334371769,0.|Br,0.,0.,1.7866197597|Br,0.,0.,-1.7866197597|Cl,1.828802 967,-2.7522393299,0.|Cl,-1.828802967,-2.7522393299,0.|Cl,1.828802967,2 .7522393299,0.|Cl,-1.828802967,2.7522393299,0.||Version=EM64W-G09RevD. 01|State=1-AG|HF=-2352.406308|RMSD=3.123e-009|RMSF=1.872e-006|Dipole=0 .,0.,0.|Quadrupole=-2.0933077,-3.235099,5.3284067,0.,0.,0.|PG=D02H [C2 (Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 19 11:21:12 2014.