Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3156. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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; ---------------------- Al2Cl2Br2 Optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.09124 0. Al 0. -1.09124 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(1,7) 2.2401 estimate D2E/DX2 ! ! R4 R(1,8) 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(2,5) 2.2401 estimate D2E/DX2 ! ! R8 R(2,6) 2.2401 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9995 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0954 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0954 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.0954 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0954 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4697 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9995 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0954 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0954 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0954 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0954 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4697 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0005 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0005 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -116.5656 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5656 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 116.5656 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.5656 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 116.5656 estimate D2E/DX2 ! ! D9 D(6,2,3,1) -116.5656 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -116.5656 estimate D2E/DX2 ! ! D12 D(6,2,4,1) 116.5656 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 1.091243 0.000000 2 13 0 0.000000 -1.091243 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 2.182486 0.000000 3 Br 1.543244 1.543244 0.000000 4 Br 1.543244 1.543244 2.182467 0.000000 5 Cl 3.927657 2.240067 3.197214 3.197214 0.000000 6 Cl 3.927657 2.240067 3.197214 3.197214 3.657980 7 Cl 2.240067 3.927657 3.197214 3.197214 4.769142 8 Cl 2.240067 3.927657 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 -1.091243 0.000000 0.000000 2 13 0 1.091243 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 0.4824312 0.3806917 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 861.8106981137 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) = -2350.38220109 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 -- -101.52210-101.52209-101.52209-101.52209 -56.17575 Alpha occ. eigenvalues -- -56.17568 -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 -4.36354 -4.36200 -2.92392 Alpha occ. eigenvalues -- -2.91947 -2.91776 -2.91476 -2.88817 -2.88739 Alpha occ. eigenvalues -- -1.20072 -0.97032 -0.82438 -0.81638 -0.81299 Alpha occ. eigenvalues -- -0.80956 -0.65323 -0.64776 -0.64067 -0.58113 Alpha occ. eigenvalues -- -0.48976 -0.42549 -0.39947 -0.39304 -0.39028 Alpha occ. eigenvalues -- -0.36483 -0.34940 -0.34274 -0.33860 -0.33431 Alpha occ. eigenvalues -- -0.33232 -0.32408 -0.32163 -0.32078 Alpha virt. eigenvalues -- -0.05318 -0.00296 0.00984 0.01673 0.02203 Alpha virt. eigenvalues -- 0.03440 0.05183 0.05490 0.08803 0.08846 Alpha virt. eigenvalues -- 0.11934 0.13938 0.14081 0.19226 0.20062 Alpha virt. eigenvalues -- 0.20243 0.25117 0.27398 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30524 0.35635 0.35708 0.35777 0.39151 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 -- 0.67137 0.69307 0.70404 0.71307 0.85292 Alpha virt. eigenvalues -- 0.86447 0.86714 0.86930 0.87033 0.87249 Alpha virt. eigenvalues -- 0.87449 0.88125 0.89711 0.89811 0.90133 Alpha virt. eigenvalues -- 0.91637 0.92162 0.95069 0.95721 0.97835 Alpha virt. eigenvalues -- 0.99955 1.05480 1.13781 1.15970 1.18290 Alpha virt. eigenvalues -- 1.21101 1.28565 1.29855 19.92470 20.66936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643737 -0.977960 0.357590 0.357590 -0.011270 -0.011270 2 Al -0.977960 13.643737 0.357590 0.357590 0.377042 0.377042 3 Br 0.357590 0.357590 5.287170 -0.489421 -0.031335 -0.031335 4 Br 0.357590 0.357590 -0.489421 5.287170 -0.031335 -0.031335 5 Cl -0.011270 0.377042 -0.031335 -0.031335 16.967775 -0.020845 6 Cl -0.011270 0.377042 -0.031335 -0.031335 -0.020845 16.967775 7 Cl 0.377042 -0.011270 -0.031335 -0.031335 0.000003 -0.000080 8 Cl 0.377042 -0.011270 -0.031335 -0.031335 -0.000080 0.000003 7 8 1 Al 0.377042 0.377042 2 Al -0.011270 -0.011270 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 16.967775 -0.020845 8 Cl -0.020845 16.967775 Mulliken charges: 1 1 Al -1.112502 2 Al -1.112502 3 Br 1.612412 4 Br 1.612412 5 Cl -0.249955 6 Cl -0.249955 7 Cl -0.249955 8 Cl -0.249955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112502 2 Al -1.112502 3 Br 1.612412 4 Br 1.612412 5 Cl -0.249955 6 Cl -0.249955 7 Cl -0.249955 8 Cl -0.249955 Electronic spatial extent (au): = 2613.1048 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= -125.5117 YY= -115.8057 ZZ= -94.7993 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4728 YY= -3.7668 ZZ= 17.2396 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= -2220.1204 YYYY= -1199.8555 ZZZZ= -305.7491 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -597.1275 XXZZ= -397.4859 YYZZ= -249.7077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618106981137D+02 E-N=-7.306415968318D+03 KE= 2.335968388577D+03 Symmetry AG KE= 6.180375752579D+02 Symmetry B1G KE= 4.345509899620D+02 Symmetry B2G KE= 6.785648663882D+01 Symmetry B3G KE= 4.730652181298D+01 Symmetry AU KE= 4.553554417759D+01 Symmetry B1U KE= 6.897469213667D+01 Symmetry B2U KE= 4.365959465066D+02 Symmetry B3U KE= 6.171106320846D+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 1.409122173 0.000000000 2 13 0.000000000 -1.409122173 0.000000000 3 35 0.000000000 0.000000000 1.666479840 4 35 0.000000000 0.000000000 -1.666479840 5 17 -0.020302743 0.015012520 0.000000000 6 17 0.020302743 0.015012520 0.000000000 7 17 -0.020302743 -0.015012520 0.000000000 8 17 0.020302743 -0.015012520 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.666479840 RMS 0.630083031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076773627 RMS 0.372385457 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 0.17085 0.17085 0.17085 Eigenvalues --- 0.17085 0.19033 0.19033 0.19033 0.19033 Eigenvalues --- 0.19629 0.19965 0.20422 0.25000 1.06511 Eigenvalues --- 1.12419 1.32976 1.32976 RFO step: Lambda=-1.61594009D+00 EMin= 1.15738727D-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)= 0.04438325 RMS(Int)= 0.00049881 Iteration 2 RMS(Cart)= 0.00071632 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002063 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 1.07677 0.00000 0.14713 0.14713 3.06344 R2 2.91631 1.07677 0.00000 0.14713 0.14713 3.06344 R3 4.23311 -0.02524 0.00000 -0.00569 -0.00569 4.22743 R4 4.23311 -0.02524 0.00000 -0.00569 -0.00569 4.22743 R5 2.91631 1.07677 0.00000 0.14713 0.14713 3.06344 R6 2.91631 1.07677 0.00000 0.14713 0.14713 3.06344 R7 4.23311 -0.02524 0.00000 -0.00569 -0.00569 4.22743 R8 4.23311 -0.02524 0.00000 -0.00569 -0.00569 4.22743 A1 1.57079 0.12567 0.00000 0.02723 0.02723 1.59802 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 1.91061 0.00442 0.00000 0.00066 0.00060 1.91121 A7 1.57079 0.12567 0.00000 0.02723 0.02723 1.59802 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 1.91061 0.00442 0.00000 0.00066 0.00060 1.91121 A13 1.57080 -0.12567 0.00000 -0.02723 -0.02723 1.54357 A14 1.57080 -0.12567 0.00000 -0.02723 -0.02723 1.54357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03445 -0.02326 0.00000 -0.00517 -0.00514 -2.03959 D3 2.03445 0.02326 0.00000 0.00517 0.00514 2.03959 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03445 0.02326 0.00000 0.00517 0.00514 2.03959 D6 -2.03445 -0.02326 0.00000 -0.00517 -0.00514 -2.03959 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03445 0.02326 0.00000 0.00517 0.00514 2.03959 D9 -2.03445 -0.02326 0.00000 -0.00517 -0.00514 -2.03959 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03445 -0.02326 0.00000 -0.00517 -0.00514 -2.03959 D12 2.03445 0.02326 0.00000 0.00517 0.00514 2.03959 Item Value Threshold Converged? Maximum Force 1.076774 0.000450 NO RMS Force 0.372385 0.000300 NO Maximum Displacement 0.133326 0.001800 NO RMS Displacement 0.044152 0.001200 NO Predicted change in Energy=-5.923996D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.130583 0.000000 2 13 0 0.000000 -1.130583 0.000000 3 35 0 0.000000 0.000000 1.161787 4 35 0 0.000000 0.000000 -1.161787 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 2.261166 0.000000 3 Br 1.621100 1.621100 0.000000 4 Br 1.621100 1.621100 2.323574 0.000000 5 Cl 3.994475 2.237058 3.248332 3.248332 0.000000 6 Cl 3.994475 2.237058 3.248332 3.248332 3.653839 7 Cl 2.237058 3.994475 3.248332 3.248332 4.843253 8 Cl 2.237058 3.994475 3.248332 3.248332 6.066930 6 7 8 6 Cl 0.000000 7 Cl 6.066930 0.000000 8 Cl 4.843253 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 -1.130583 0.000000 0.000000 2 13 0 1.130583 0.000000 0.000000 3 35 0 0.000000 0.000000 1.161787 4 35 0 0.000000 0.000000 -1.161787 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): 0.7433214 0.4584833 0.3726715 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 848.1175601078 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2350.94493237 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 1.057874099 0.000000000 2 13 0.000000000 -1.057874099 0.000000000 3 35 0.000000000 0.000000000 1.237440973 4 35 0.000000000 0.000000000 -1.237440973 5 17 -0.020001373 0.015000355 0.000000000 6 17 0.020001373 0.015000355 0.000000000 7 17 -0.020001373 -0.015000355 0.000000000 8 17 0.020001373 -0.015000355 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.237440973 RMS 0.470071617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801843856 RMS 0.276859698 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)= 0.05801421 RMS(Int)= 0.03200672 Iteration 2 RMS(Cart)= 0.03052923 RMS(Int)= 0.00012754 Iteration 3 RMS(Cart)= 0.00005528 RMS(Int)= 0.00012268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012268 ClnCor: largest displacement from symmetrization is 3.22D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06344 0.80184 0.29425 0.00000 0.29425 3.35769 R2 3.06344 0.80184 0.29425 0.00000 0.29425 3.35769 R3 4.22743 -0.02499 -0.01137 0.00000 -0.01137 4.21605 R4 4.22743 -0.02499 -0.01137 0.00000 -0.01137 4.21605 R5 3.06344 0.80184 0.29425 0.00000 0.29425 3.35769 R6 3.06344 0.80184 0.29425 0.00000 0.29425 3.35769 R7 4.22743 -0.02499 -0.01137 0.00000 -0.01137 4.21605 R8 4.22743 -0.02499 -0.01137 0.00000 -0.01137 4.21605 A1 1.59802 0.08217 0.05446 0.00000 0.05449 1.65251 A2 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A3 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A4 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A5 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A6 1.91121 0.00352 0.00120 0.00000 0.00083 1.91204 A7 1.59802 0.08217 0.05446 0.00000 0.05449 1.65251 A8 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A9 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A10 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A11 1.98503 -0.01966 -0.01262 0.00000 -0.01269 1.97234 A12 1.91121 0.00352 0.00120 0.00000 0.00083 1.91204 A13 1.54357 -0.08217 -0.05446 0.00000 -0.05449 1.48908 A14 1.54357 -0.08217 -0.05446 0.00000 -0.05449 1.48908 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03959 -0.01461 -0.01028 0.00000 -0.01012 -2.04971 D3 2.03959 0.01461 0.01028 0.00000 0.01012 2.04971 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03959 0.01461 0.01028 0.00000 0.01012 2.04971 D6 -2.03959 -0.01461 -0.01028 0.00000 -0.01012 -2.04971 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03959 0.01461 0.01028 0.00000 0.01012 2.04971 D9 -2.03959 -0.01461 -0.01028 0.00000 -0.01012 -2.04971 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03959 -0.01461 -0.01028 0.00000 -0.01012 -2.04971 D12 2.03959 0.01461 0.01028 0.00000 0.01012 2.04971 Item Value Threshold Converged? Maximum Force 0.801844 0.000450 NO RMS Force 0.276860 0.000300 NO Maximum Displacement 0.273780 0.001800 NO RMS Displacement 0.086966 0.001200 NO Predicted change in Energy=-6.312257D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.204031 0.000000 2 13 0 0.000000 -1.204031 0.000000 3 35 0 0.000000 0.000000 1.306665 4 35 0 0.000000 0.000000 -1.306665 5 17 0 1.822542 -2.490841 0.000000 6 17 0 -1.822542 -2.490841 0.000000 7 17 0 1.822542 2.490841 0.000000 8 17 0 -1.822542 2.490841 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408062 0.000000 3 Br 1.776813 1.776813 0.000000 4 Br 1.776813 1.776813 2.613330 0.000000 5 Cl 4.119920 2.231040 3.351615 3.351615 0.000000 6 Cl 4.119920 2.231040 3.351615 3.351615 3.645083 7 Cl 2.231040 4.119920 3.351615 3.351615 4.981682 8 Cl 2.231040 4.119920 3.351615 3.351615 6.172827 6 7 8 6 Cl 0.000000 7 Cl 6.172827 0.000000 8 Cl 4.981682 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 -1.204031 0.000000 0.000000 2 13 0 1.204031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.306665 4 35 0 0.000000 0.000000 -1.306665 5 17 0 2.490841 1.822542 0.000000 6 17 0 2.490841 -1.822542 0.000000 7 17 0 -2.490841 1.822542 0.000000 8 17 0 -2.490841 -1.822542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6884293 0.4157638 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 823.8550696192 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2351.66973131 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 0.596975246 0.000000000 2 13 0.000000000 -0.596975246 0.000000000 3 35 0.000000000 0.000000000 0.672388631 4 35 0.000000000 0.000000000 -0.672388631 5 17 -0.019616353 0.015527120 0.000000000 6 17 0.019616353 0.015527120 0.000000000 7 17 -0.019616353 -0.015527120 0.000000000 8 17 0.019616353 -0.015527120 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.672388631 RMS 0.259765552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.438980697 RMS 0.151180513 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)= 0.06131855 RMS(Int)= 0.10021379 Iteration 2 RMS(Cart)= 0.06427337 RMS(Int)= 0.03159196 Iteration 3 RMS(Cart)= 0.03010394 RMS(Int)= 0.00036232 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00036231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036231 ClnCor: largest displacement from symmetrization is 6.85D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35769 0.43898 0.49485 0.00000 0.49485 3.85254 R2 3.35769 0.43898 0.49485 0.00000 0.49485 3.85254 R3 4.21605 -0.02498 -0.01913 0.00000 -0.01913 4.19693 R4 4.21605 -0.02498 -0.01913 0.00000 -0.01913 4.19693 R5 3.35769 0.43898 0.49485 0.00000 0.49485 3.85254 R6 3.35769 0.43898 0.49485 0.00000 0.49485 3.85254 R7 4.21605 -0.02498 -0.01913 0.00000 -0.01913 4.19693 R8 4.21605 -0.02498 -0.01913 0.00000 -0.01913 4.19693 A1 1.65251 0.02821 0.09164 0.00000 0.09169 1.74420 A2 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A3 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A4 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A5 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A6 1.91204 0.00340 0.00140 0.00000 0.00033 1.91236 A7 1.65251 0.02821 0.09164 0.00000 0.09169 1.74420 A8 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A9 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A10 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A11 1.97234 -0.00752 -0.02134 0.00000 -0.02156 1.95078 A12 1.91204 0.00340 0.00140 0.00000 0.00033 1.91236 A13 1.48908 -0.02821 -0.09164 0.00000 -0.09169 1.39739 A14 1.48908 -0.02821 -0.09164 0.00000 -0.09169 1.39739 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04971 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D3 2.04971 0.00384 0.01701 0.00000 0.01655 2.06626 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04971 0.00384 0.01701 0.00000 0.01655 2.06626 D6 -2.04971 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04971 0.00384 0.01701 0.00000 0.01655 2.06626 D9 -2.04971 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04971 -0.00384 -0.01701 0.00000 -0.01655 -2.06626 D12 2.04971 0.00384 0.01701 0.00000 0.01655 2.06626 Item Value Threshold Converged? Maximum Force 0.438981 0.000450 NO RMS Force 0.151181 0.000300 NO Maximum Displacement 0.480582 0.001800 NO RMS Displacement 0.142582 0.001200 NO Predicted change in Energy=-2.594400D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.311317 0.000000 2 13 0 0.000000 -1.311317 0.000000 3 35 0 0.000000 0.000000 1.560978 4 35 0 0.000000 0.000000 -1.560978 5 17 0 1.814482 -2.591994 0.000000 6 17 0 -1.814482 -2.591994 0.000000 7 17 0 1.814482 2.591994 0.000000 8 17 0 -1.814482 2.591994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622634 0.000000 3 Br 2.038677 2.038677 0.000000 4 Br 2.038677 2.038677 3.121956 0.000000 5 Cl 4.304438 2.220918 3.528092 3.528092 0.000000 6 Cl 4.304438 2.220918 3.528092 3.528092 3.628964 7 Cl 2.220918 4.304438 3.528092 3.528092 5.183989 8 Cl 2.220918 4.304438 3.528092 3.528092 6.327963 6 7 8 6 Cl 0.000000 7 Cl 6.327963 0.000000 8 Cl 5.183989 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 -1.311317 0.000000 0.000000 2 13 0 1.311317 0.000000 0.000000 3 35 0 0.000000 0.000000 1.560978 4 35 0 0.000000 0.000000 -1.560978 5 17 0 2.591994 1.814482 0.000000 6 17 0 2.591994 -1.814482 0.000000 7 17 0 -2.591994 1.814482 0.000000 8 17 0 -2.591994 -1.814482 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980031 0.3566217 0.3384867 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 790.6069503536 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.20685927 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 0.232665889 0.000000000 2 13 0.000000000 -0.232665889 0.000000000 3 35 0.000000000 0.000000000 0.213199767 4 35 0.000000000 0.000000000 -0.213199767 5 17 -0.019195434 0.017356469 0.000000000 6 17 0.019195434 0.017356469 0.000000000 7 17 -0.019195434 -0.017356469 0.000000000 8 17 0.019195434 -0.017356469 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232665889 RMS 0.091709223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145285194 RMS 0.050839670 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)= 0.06481856 RMS(Int)= 0.10026028 Iteration 2 RMS(Cart)= 0.06251535 RMS(Int)= 0.03164255 Iteration 3 RMS(Cart)= 0.02940699 RMS(Int)= 0.00044467 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044467 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044467 ClnCor: largest displacement from symmetrization is 2.61D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85254 0.14529 0.49482 0.00000 0.49482 4.34737 R2 3.85254 0.14529 0.49482 0.00000 0.49482 4.34737 R3 4.19693 -0.02569 -0.01913 0.00000 -0.01913 4.17780 R4 4.19693 -0.02569 -0.01913 0.00000 -0.01913 4.17780 R5 3.85254 0.14529 0.49482 0.00000 0.49482 4.34737 R6 3.85254 0.14529 0.49482 0.00000 0.49482 4.34737 R7 4.19693 -0.02569 -0.01913 0.00000 -0.01913 4.17780 R8 4.19693 -0.02569 -0.01913 0.00000 -0.01913 4.17780 A1 1.74420 -0.01173 0.09169 0.00000 0.09173 1.83593 A2 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A3 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A4 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A5 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A6 1.91236 0.00595 0.00033 0.00000 -0.00100 1.91136 A7 1.74420 -0.01173 0.09169 0.00000 0.09173 1.83593 A8 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A9 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A10 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A11 1.95078 0.00110 -0.02156 0.00000 -0.02186 1.92893 A12 1.91236 0.00595 0.00033 0.00000 -0.00100 1.91136 A13 1.39739 0.01173 -0.09169 0.00000 -0.09173 1.30567 A14 1.39739 0.01173 -0.09169 0.00000 -0.09173 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 0.145285 0.000450 NO RMS Force 0.050840 0.000300 NO Maximum Displacement 0.503579 0.001800 NO RMS Displacement 0.138842 0.001200 NO Predicted change in Energy=-1.481897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.397430 0.000000 2 13 0 0.000000 -1.397430 0.000000 3 35 0 0.000000 0.000000 1.827460 4 35 0 0.000000 0.000000 -1.827460 5 17 0 1.805575 -2.673175 0.000000 6 17 0 -1.805575 -2.673175 0.000000 7 17 0 1.805575 2.673175 0.000000 8 17 0 -1.805575 2.673175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794861 0.000000 3 Br 2.300527 2.300527 0.000000 4 Br 2.300527 2.300527 3.654921 0.000000 5 Cl 4.453081 2.210798 3.707503 3.707503 0.000000 6 Cl 4.453081 2.210798 3.707503 3.707503 3.611150 7 Cl 2.210798 4.453081 3.707503 3.707503 5.346350 8 Cl 2.210798 4.453081 3.707503 3.707503 6.451656 6 7 8 6 Cl 0.000000 7 Cl 6.451656 0.000000 8 Cl 5.346350 3.611150 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 -1.397430 0.000000 0.000000 2 13 0 1.397430 0.000000 0.000000 3 35 0 0.000000 1.827460 0.000000 4 35 0 0.000000 -1.827460 0.000000 5 17 0 2.673175 0.000000 -1.805575 6 17 0 2.673175 0.000000 1.805575 7 17 0 -2.673175 0.000000 -1.805575 8 17 0 -2.673175 0.000000 1.805575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5140556 0.3237702 0.3096640 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 764.6643488655 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.35775819 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 0.099160579 0.000000000 2 13 0.000000000 -0.099160579 0.000000000 3 35 0.000000000 0.000000000 0.034039013 4 35 0.000000000 0.000000000 -0.034039013 5 17 -0.018671466 0.019388973 0.000000000 6 17 0.018671466 0.019388973 0.000000000 7 17 -0.018671466 -0.019388973 0.000000000 8 17 0.018671466 -0.019388973 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099160579 RMS 0.032198068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031859112 RMS 0.017358597 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 0.66283. Iteration 1 RMS(Cart)= 0.05813867 RMS(Int)= 0.04357074 Iteration 2 RMS(Cart)= 0.03891890 RMS(Int)= 0.00024230 Iteration 3 RMS(Cart)= 0.00006876 RMS(Int)= 0.00024048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024048 ClnCor: largest displacement from symmetrization is 2.30D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34737 0.03186 0.32798 0.00000 0.32798 4.67535 R2 4.34737 0.03186 0.32798 0.00000 0.32798 4.67535 R3 4.17780 -0.02644 -0.01268 0.00000 -0.01268 4.16513 R4 4.17780 -0.02644 -0.01268 0.00000 -0.01268 4.16513 R5 4.34737 0.03186 0.32798 0.00000 0.32798 4.67535 R6 4.34737 0.03186 0.32798 0.00000 0.32798 4.67535 R7 4.17780 -0.02644 -0.01268 0.00000 -0.01268 4.16513 R8 4.17780 -0.02644 -0.01268 0.00000 -0.01268 4.16513 A1 1.83593 -0.02513 0.06080 0.00000 0.06080 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 1.91136 0.00963 -0.00066 0.00000 -0.00138 1.90998 A7 1.83593 -0.02513 0.06080 0.00000 0.06080 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 1.91136 0.00963 -0.00066 0.00000 -0.00138 1.90998 A13 1.30567 0.02513 -0.06080 0.00000 -0.06080 1.24486 A14 1.30567 0.02513 -0.06080 0.00000 -0.06080 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 -2.09255 D3 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09255 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09255 D6 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09255 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09255 D9 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09255 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.08225 0.00846 -0.01060 0.00000 -0.01030 -2.09255 D12 2.08225 -0.00846 0.01060 0.00000 0.01030 2.09255 Item Value Threshold Converged? Maximum Force 0.031859 0.000450 NO RMS Force 0.017359 0.000300 NO Maximum Displacement 0.345150 0.001800 NO RMS Displacement 0.090575 0.001200 NO Predicted change in Energy=-1.471051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.442424 0.000000 2 13 0 0.000000 -1.442424 0.000000 3 35 0 0.000000 0.000000 2.010106 4 35 0 0.000000 0.000000 -2.010106 5 17 0 1.799218 -2.715539 0.000000 6 17 0 -1.799218 -2.715539 0.000000 7 17 0 1.799218 2.715539 0.000000 8 17 0 -1.799218 2.715539 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884847 0.000000 3 Br 2.474088 2.474088 0.000000 4 Br 2.474088 2.474088 4.020212 0.000000 5 Cl 4.530545 2.204089 3.827776 3.827776 0.000000 6 Cl 4.530545 2.204089 3.827776 3.827776 3.598437 7 Cl 2.204089 4.530545 3.827776 3.827776 5.431079 8 Cl 2.204089 4.530545 3.827776 3.827776 6.515010 6 7 8 6 Cl 0.000000 7 Cl 6.515010 0.000000 8 Cl 5.431079 3.598437 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 -1.442424 0.000000 0.000000 2 13 0 1.442424 0.000000 0.000000 3 35 0 0.000000 2.010106 0.000000 4 35 0 0.000000 -2.010106 0.000000 5 17 0 2.715539 0.000000 -1.799218 6 17 0 2.715539 0.000000 1.799218 7 17 0 -2.715539 0.000000 -1.799218 8 17 0 -2.715539 0.000000 1.799218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4634183 0.3165463 0.2836848 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 750.6719566606 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.36976963 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 0.063960160 0.000000000 2 13 0.000000000 -0.063960160 0.000000000 3 35 0.000000000 0.000000000 -0.016577848 4 35 0.000000000 0.000000000 0.016577848 5 17 -0.018158591 0.020529952 0.000000000 6 17 0.018158591 0.020529952 0.000000000 7 17 -0.018158591 -0.020529952 0.000000000 8 17 0.018158591 -0.020529952 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063960160 RMS 0.022113634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028022520 RMS 0.014531936 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 0.17085 0.17085 Eigenvalues --- 0.17085 0.17146 0.17980 0.19199 0.19609 Eigenvalues --- 0.21254 0.21254 0.21254 0.21254 0.25924 Eigenvalues --- 1.12002 1.28118 1.32976 RFO step: Lambda=-3.06749679D-02 EMin= 9.42697387D-02 Quartic linear search produced a step of -0.21826. Iteration 1 RMS(Cart)= 0.06770133 RMS(Int)= 0.00307337 Iteration 2 RMS(Cart)= 0.00263677 RMS(Int)= 0.00079625 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079625 ClnCor: largest displacement from symmetrization is 4.87D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67535 -0.00006 -0.07159 0.01672 -0.05486 4.62049 R2 4.67535 -0.00006 -0.07159 0.01672 -0.05486 4.62049 R3 4.16513 -0.02668 0.00277 -0.13223 -0.12946 4.03567 R4 4.16513 -0.02668 0.00277 -0.13223 -0.12946 4.03567 R5 4.67535 -0.00006 -0.07159 0.01672 -0.05486 4.62049 R6 4.67535 -0.00006 -0.07159 0.01672 -0.05486 4.62049 R7 4.16513 -0.02668 0.00277 -0.13223 -0.12946 4.03567 R8 4.16513 -0.02668 0.00277 -0.13223 -0.12946 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 1.90998 0.01203 0.00030 0.05926 0.05848 1.96846 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 1.90998 0.01203 0.00030 0.05926 0.05848 1.96846 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 -2.09255 0.00986 0.00225 0.04294 0.04490 -2.04765 D3 2.09255 -0.00986 -0.00225 -0.04294 -0.04490 2.04765 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09255 -0.00986 -0.00225 -0.04294 -0.04490 2.04765 D6 -2.09255 0.00986 0.00225 0.04294 0.04490 -2.04765 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09255 -0.00986 -0.00225 -0.04294 -0.04490 2.04765 D9 -2.09255 0.00986 0.00225 0.04294 0.04490 -2.04765 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09255 0.00986 0.00225 0.04294 0.04490 -2.04765 D12 2.09255 -0.00986 -0.00225 -0.04294 -0.04490 2.04765 Item Value Threshold Converged? Maximum Force 0.028023 0.000450 NO RMS Force 0.014532 0.000300 NO Maximum Displacement 0.206807 0.001800 NO RMS Displacement 0.068016 0.001200 NO Predicted change in Energy=-1.786677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.538101 0.000000 2 13 0 0.000000 -1.538101 0.000000 3 35 0 0.000000 0.000000 1.900668 4 35 0 0.000000 0.000000 -1.900668 5 17 0 1.778611 -2.720156 0.000000 6 17 0 -1.778611 -2.720156 0.000000 7 17 0 1.778611 2.720156 0.000000 8 17 0 -1.778611 2.720156 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076203 0.000000 3 Br 2.445056 2.445056 0.000000 4 Br 2.445056 2.445056 3.801337 0.000000 5 Cl 4.614783 2.135582 3.765003 3.765003 0.000000 6 Cl 4.614783 2.135582 3.765003 3.765003 3.557223 7 Cl 2.135582 4.614783 3.765003 3.765003 5.440313 8 Cl 2.135582 4.614783 3.765003 3.765003 6.500064 6 7 8 6 Cl 0.000000 7 Cl 6.500064 0.000000 8 Cl 5.440313 3.557223 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 -1.538101 0.000000 0.000000 2 13 0 1.538101 0.000000 0.000000 3 35 0 0.000000 1.900668 0.000000 4 35 0 0.000000 -1.900668 0.000000 5 17 0 2.720156 0.000000 -1.778611 6 17 0 2.720156 0.000000 1.778611 7 17 0 -2.720156 0.000000 -1.778611 8 17 0 -2.720156 0.000000 1.778611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990503 0.3148530 0.2916498 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 758.1544626480 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= 5.43D-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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.39409818 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 0.037564874 0.000000000 2 13 0.000000000 -0.037564874 0.000000000 3 35 0.000000000 0.000000000 -0.005002968 4 35 0.000000000 0.000000000 0.005002968 5 17 -0.006073035 0.009779403 0.000000000 6 17 0.006073035 0.009779403 0.000000000 7 17 -0.006073035 -0.009779403 0.000000000 8 17 0.006073035 -0.009779403 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037564874 RMS 0.011906533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939080 RMS 0.008008108 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 1.1883D+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 0.17085 Eigenvalues --- 0.17085 0.17085 0.18890 0.19572 0.19976 Eigenvalues --- 0.20425 0.20425 0.20425 0.20425 0.24031 Eigenvalues --- 1.15685 1.26735 1.32976 RFO step: Lambda=-3.85577212D-03 EMin= 8.86841708D-02 Quartic linear search produced a step of 0.85786. Iteration 1 RMS(Cart)= 0.07210871 RMS(Int)= 0.00422219 Iteration 2 RMS(Cart)= 0.00343129 RMS(Int)= 0.00202348 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00202348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00202348 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62049 0.00372 -0.04707 0.06091 0.01384 4.63433 R2 4.62049 0.00372 -0.04707 0.06091 0.01384 4.63433 R3 4.03567 -0.01047 -0.11106 0.01449 -0.09657 3.93910 R4 4.03567 -0.01047 -0.11106 0.01449 -0.09657 3.93910 R5 4.62049 0.00372 -0.04707 0.06091 0.01384 4.63433 R6 4.62049 0.00372 -0.04707 0.06091 0.01384 4.63433 R7 4.03567 -0.01047 -0.11106 0.01449 -0.09657 3.93910 R8 4.03567 -0.01047 -0.11106 0.01449 -0.09657 3.93910 A1 1.78089 -0.01694 -0.09937 -0.02635 -0.12760 1.65329 A2 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A3 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A4 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A5 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A6 1.96846 0.00893 0.05016 0.03901 0.08682 2.05528 A7 1.78089 -0.01694 -0.09937 -0.02635 -0.12760 1.65329 A8 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A9 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A10 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A11 1.92644 0.00139 0.01044 -0.00485 0.00202 1.92845 A12 1.96846 0.00893 0.05016 0.03901 0.08682 2.05528 A13 1.36070 0.01694 0.09937 0.02635 0.12760 1.48830 A14 1.36070 0.01694 0.09937 0.02635 0.12760 1.48830 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04765 0.00674 0.03852 0.02160 0.05889 -1.98877 D3 2.04765 -0.00674 -0.03852 -0.02160 -0.05889 1.98877 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04765 -0.00674 -0.03852 -0.02160 -0.05889 1.98877 D6 -2.04765 0.00674 0.03852 0.02160 0.05889 -1.98877 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04765 -0.00674 -0.03852 -0.02160 -0.05889 1.98877 D9 -2.04765 0.00674 0.03852 0.02160 0.05889 -1.98877 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04765 0.00674 0.03852 0.02160 0.05889 -1.98877 D12 2.04765 -0.00674 -0.03852 -0.02160 -0.05889 1.98877 Item Value Threshold Converged? Maximum Force 0.016939 0.000450 NO RMS Force 0.008008 0.000300 NO Maximum Displacement 0.232456 0.001800 NO RMS Displacement 0.072744 0.001200 NO Predicted change in Energy=-9.855259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.661112 0.000000 2 13 0 0.000000 -1.661112 0.000000 3 35 0 0.000000 0.000000 1.804126 4 35 0 0.000000 0.000000 -1.804126 5 17 0 1.784486 -2.738455 0.000000 6 17 0 -1.784486 -2.738455 0.000000 7 17 0 1.784486 2.738455 0.000000 8 17 0 -1.784486 2.738455 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322224 0.000000 3 Br 2.452380 2.452380 0.000000 4 Br 2.452380 2.452380 3.608253 0.000000 5 Cl 4.747692 2.084480 3.733416 3.733416 0.000000 6 Cl 4.747692 2.084480 3.733416 3.733416 3.568972 7 Cl 2.084480 4.747692 3.733416 3.733416 5.476910 8 Cl 2.084480 4.747692 3.733416 3.733416 6.537133 6 7 8 6 Cl 0.000000 7 Cl 6.537133 0.000000 8 Cl 5.476910 3.568972 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 -1.661112 0.000000 0.000000 2 13 0 1.661112 0.000000 0.000000 3 35 0 0.000000 1.804126 0.000000 4 35 0 0.000000 -1.804126 0.000000 5 17 0 2.738455 0.000000 -1.784486 6 17 0 2.738455 0.000000 1.784486 7 17 0 -2.738455 0.000000 -1.784486 8 17 0 -2.738455 0.000000 1.784486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268997 0.3075461 0.2952700 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 758.8701202663 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.40445777 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 0.008262754 0.000000000 2 13 0.000000000 -0.008262754 0.000000000 3 35 0.000000000 0.000000000 0.002809190 4 35 0.000000000 0.000000000 -0.002809190 5 17 0.004829978 -0.000429355 0.000000000 6 17 -0.004829978 -0.000429355 0.000000000 7 17 0.004829978 0.000429355 0.000000000 8 17 -0.004829978 0.000429355 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008262754 RMS 0.003204043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004822263 RMS 0.003055347 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 1.1465D+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 0.17085 Eigenvalues --- 0.17085 0.17085 0.19434 0.19434 0.19434 Eigenvalues --- 0.19434 0.19906 0.20470 0.21813 0.23788 Eigenvalues --- 1.19526 1.25076 1.32976 RFO step: Lambda=-1.82981321D-03 EMin= 8.80206622D-02 Quartic linear search produced a step of 0.18302. Iteration 1 RMS(Cart)= 0.03232511 RMS(Int)= 0.00065747 Iteration 2 RMS(Cart)= 0.00048632 RMS(Int)= 0.00045927 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045927 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63433 0.00412 0.00253 0.03436 0.03690 4.67122 R2 4.63433 0.00412 0.00253 0.03436 0.03690 4.67122 R3 3.93910 0.00436 -0.01767 0.02583 0.00815 3.94725 R4 3.93910 0.00436 -0.01767 0.02583 0.00815 3.94725 R5 4.63433 0.00412 0.00253 0.03436 0.03690 4.67122 R6 4.63433 0.00412 0.00253 0.03436 0.03690 4.67122 R7 3.93910 0.00436 -0.01767 0.02583 0.00815 3.94725 R8 3.93910 0.00436 -0.01767 0.02583 0.00815 3.94725 A1 1.65329 -0.00482 -0.02335 -0.01881 -0.04260 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 2.05528 0.00394 0.01589 0.02382 0.03936 2.09464 A7 1.65329 -0.00482 -0.02335 -0.01881 -0.04260 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 2.05528 0.00394 0.01589 0.02382 0.03936 2.09464 A13 1.48830 0.00482 0.02335 0.01881 0.04260 1.53090 A14 1.48830 0.00482 0.02335 0.01881 0.04260 1.53090 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.98877 0.00247 0.01078 0.01320 0.02358 -1.96518 D3 1.98877 -0.00247 -0.01078 -0.01320 -0.02358 1.96518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.98877 -0.00247 -0.01078 -0.01320 -0.02358 1.96518 D6 -1.98877 0.00247 0.01078 0.01320 0.02358 -1.96518 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.98877 -0.00247 -0.01078 -0.01320 -0.02358 1.96518 D9 -1.98877 0.00247 0.01078 0.01320 0.02358 -1.96518 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.98877 0.00247 0.01078 0.01320 0.02358 -1.96518 D12 1.98877 -0.00247 -0.01078 -0.01320 -0.02358 1.96518 Item Value Threshold Converged? Maximum Force 0.004822 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.097467 0.001800 NO RMS Displacement 0.032470 0.001200 NO Predicted change in Energy=-1.206044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.712690 0.000000 2 13 0 0.000000 -1.712690 0.000000 3 35 0 0.000000 0.000000 1.782415 4 35 0 0.000000 0.000000 -1.782415 5 17 0 1.809077 -2.756866 0.000000 6 17 0 -1.809077 -2.756866 0.000000 7 17 0 1.809077 2.756866 0.000000 8 17 0 -1.809077 2.756866 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425379 0.000000 3 Br 2.471904 2.471904 0.000000 4 Br 2.471904 2.471904 3.564830 0.000000 5 Cl 4.821793 2.088795 3.748343 3.748343 0.000000 6 Cl 4.821793 2.088795 3.748343 3.748343 3.618154 7 Cl 2.088795 4.821793 3.748343 3.748343 5.513732 8 Cl 2.088795 4.821793 3.748343 3.748343 6.594867 6 7 8 6 Cl 0.000000 7 Cl 6.594867 0.000000 8 Cl 5.513732 3.618154 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 -1.712690 0.000000 0.000000 2 13 0 1.712690 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 2.756866 1.809077 0.000000 6 17 0 2.756866 -1.809077 0.000000 7 17 0 -2.756866 1.809077 0.000000 8 17 0 -2.756866 -1.809077 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268611 0.3009704 0.2933416 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 753.0640137138 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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) = -2352.40602026 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 0.002798758 0.000000000 2 13 0.000000000 -0.002798758 0.000000000 3 35 0.000000000 0.000000000 0.002410246 4 35 0.000000000 0.000000000 -0.002410246 5 17 0.002208781 -0.000259091 0.000000000 6 17 -0.002208781 -0.000259091 0.000000000 7 17 0.002208781 0.000259091 0.000000000 8 17 -0.002208781 0.000259091 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798758 RMS 0.001400417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042514 RMS 0.001174705 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 4.3105D-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 0.17085 Eigenvalues --- 0.17085 0.17085 0.19087 0.19087 0.19087 Eigenvalues --- 0.19087 0.19421 0.20253 0.20662 0.24320 Eigenvalues --- 1.20822 1.24552 1.32976 RFO step: Lambda=-1.11975795D-04 EMin= 6.51835071D-02 Quartic linear search produced a step of 0.51533. Iteration 1 RMS(Cart)= 0.01517121 RMS(Int)= 0.00018488 Iteration 2 RMS(Cart)= 0.00009976 RMS(Int)= 0.00015452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015452 ClnCor: largest displacement from symmetrization is 2.52D-12 for atom 6. 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 -0.02195 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 0.02028 0.00177 0.02199 2.11663 A7 1.61069 -0.00072 -0.02195 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 0.02028 0.00177 0.02199 2.11663 A13 1.53090 0.00072 0.02195 -0.00799 0.01411 1.54501 A14 1.53090 0.00072 0.02195 -0.00799 0.01411 1.54501 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.96518 0.00080 0.01215 -0.00064 0.01136 -1.95383 D3 1.96518 -0.00080 -0.01215 0.00064 -0.01136 1.95383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.96518 -0.00080 -0.01215 0.00064 -0.01136 1.95383 D6 -1.96518 0.00080 0.01215 -0.00064 0.01136 -1.95383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96518 -0.00080 -0.01215 0.00064 -0.01136 1.95383 D9 -1.96518 0.00080 0.01215 -0.00064 0.01136 -1.95383 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96518 0.00080 0.01215 -0.00064 0.01136 -1.95383 D12 1.96518 -0.00080 -0.01215 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 0.045092 0.001800 NO RMS Displacement 0.015177 0.001200 NO Predicted change in Energy=-2.483594D-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 1.781916 4 35 0 0.000000 0.000000 -1.781916 5 17 0 1.824159 -2.762865 0.000000 6 17 0 -1.824159 -2.762865 0.000000 7 17 0 1.824159 2.762865 0.000000 8 17 0 -1.824159 2.762865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473102 0.000000 3 Br 2.488139 2.488139 0.000000 4 Br 2.488139 2.488139 3.563832 0.000000 5 Cl 4.855132 2.093054 3.759814 3.759814 0.000000 6 Cl 4.855132 2.093054 3.759814 3.759814 3.648318 7 Cl 2.093054 4.855132 3.759814 3.759814 5.525730 8 Cl 2.093054 4.855132 3.759814 3.759814 6.621474 6 7 8 6 Cl 0.000000 7 Cl 6.621474 0.000000 8 Cl 5.525730 3.648318 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 1.781916 4 35 0 0.000000 0.000000 -1.781916 5 17 0 2.762865 1.824159 0.000000 6 17 0 2.762865 -1.824159 0.000000 7 17 0 -2.762865 1.824159 0.000000 8 17 0 -2.762865 -1.824159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228364 0.2979999 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 749.6610855378 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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 0.000177415 0.000000000 2 13 0.000000000 -0.000177415 0.000000000 3 35 0.000000000 0.000000000 0.000515006 4 35 0.000000000 0.000000000 -0.000515006 5 17 0.000262996 0.000149203 0.000000000 6 17 -0.000262996 0.000149203 0.000000000 7 17 0.000262996 -0.000149203 0.000000000 8 17 -0.000262996 -0.000149203 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515006 RMS 0.000199909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500494 RMS 0.000254062 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 2.5053D-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 0.17085 Eigenvalues --- 0.17085 0.17085 0.18138 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24837 Eigenvalues --- 1.21345 1.24433 1.32976 RFO step: Lambda=-9.82537661D-06 EMin= 5.88196101D-02 Quartic linear search produced a step of 0.08181. Iteration 1 RMS(Cart)= 0.00270241 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 3.90D-12 for atom 6. 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 0.00096 3.95626 R4 3.95530 0.00016 0.00066 0.00031 0.00096 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 0.00096 3.95626 R8 3.95530 0.00016 0.00066 0.00031 0.00096 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 0.000500 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.005615 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-6.402560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.736204 0.000000 2 13 0 0.000000 -1.736204 0.000000 3 35 0 0.000000 0.000000 1.784842 4 35 0 0.000000 0.000000 -1.784842 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 3.472409 0.000000 3 Br 2.489993 2.489993 0.000000 4 Br 2.489993 2.489993 3.569683 0.000000 5 Cl 4.852831 2.093565 3.760020 3.760020 0.000000 6 Cl 4.852831 2.093565 3.760020 3.760020 3.652437 7 Cl 2.093565 4.852831 3.760020 3.760020 5.519787 8 Cl 2.093565 4.852831 3.760020 3.760020 6.618788 6 7 8 6 Cl 0.000000 7 Cl 6.618788 0.000000 8 Cl 5.519787 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 -1.736204 0.000000 0.000000 2 13 0 1.736204 0.000000 0.000000 3 35 0 0.000000 0.000000 1.784842 4 35 0 0.000000 0.000000 -1.784842 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): 0.5213808 0.2982301 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 749.5643044401 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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 0.000034257 0.000000000 2 13 0.000000000 -0.000034257 0.000000000 3 35 0.000000000 0.000000000 0.000018944 4 35 0.000000000 0.000000000 -0.000018944 5 17 0.000044676 0.000171789 0.000000000 6 17 -0.000044676 0.000171789 0.000000000 7 17 0.000044676 -0.000171789 0.000000000 8 17 -0.000044676 -0.000171789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171789 RMS 0.000073341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330952 RMS 0.000150978 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 3.1258D-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 --- 0.17085 0.17085 0.17085 0.18972 0.18972 Eigenvalues --- 0.18972 0.18972 0.20385 0.20741 0.22314 Eigenvalues --- 1.21336 1.24474 1.32976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12932338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57722 -0.57722 Iteration 1 RMS(Cart)= 0.00316631 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 1.10D-11 for atom 6. 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=-3.077718D-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 1.786518 4 35 0 0.000000 0.000000 -1.786518 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 3.469988 0.000000 3 Br 2.490351 2.490351 0.000000 4 Br 2.490351 2.490351 3.573035 0.000000 5 Cl 4.848400 2.093622 3.758532 3.758532 0.000000 6 Cl 4.848400 2.093622 3.758532 3.758532 3.656029 7 Cl 2.093622 4.848400 3.758532 3.758532 5.511181 8 Cl 2.093622 4.848400 3.758532 3.758532 6.613597 6 7 8 6 Cl 0.000000 7 Cl 6.613597 0.000000 8 Cl 5.511181 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 1.786518 4 35 0 0.000000 0.000000 -1.786518 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): 0.5203808 0.2986934 0.2924120 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 749.7398689710 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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 -0.000057510 0.000000000 2 13 0.000000000 0.000057510 0.000000000 3 35 0.000000000 0.000000000 -0.000150368 4 35 0.000000000 0.000000000 0.000150368 5 17 -0.000032049 0.000093881 0.000000000 6 17 0.000032049 0.000093881 0.000000000 7 17 -0.000032049 -0.000093881 0.000000000 8 17 0.000032049 -0.000093881 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150368 RMS 0.000061644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139375 RMS 0.000075143 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 2.3559D-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 --- 0.17085 0.17085 0.17085 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20166 0.20383 0.20742 Eigenvalues --- 1.21319 1.24502 1.32976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.97503471D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25608 -1.96995 0.71387 Iteration 1 RMS(Cart)= 0.00234327 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.38D-11 for atom 6. 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 0.006333 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-8.010232D-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 4.844153 2.093437 3.756508 3.756508 0.000000 6 Cl 4.844153 2.093437 3.756508 3.756508 3.657606 7 Cl 2.093437 4.844153 3.756508 3.756508 5.504479 8 Cl 2.093437 4.844153 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 750.0350904574 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: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_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 -0.000002375 0.000000000 2 13 0.000000000 0.000002375 0.000000000 3 35 0.000000000 0.000000000 -0.000005738 4 35 0.000000000 0.000000000 0.000005738 5 17 0.000001271 -0.000000374 0.000000000 6 17 -0.000001271 -0.000000374 0.000000000 7 17 0.000001271 0.000000374 0.000000000 8 17 -0.000001271 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 1.7337D-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 0.12545 0.16793 Eigenvalues --- 0.17085 0.17085 0.17085 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19067 0.20383 0.20742 Eigenvalues --- 1.21298 1.24510 1.32976 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 -0.00671 -0.00313 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 3.36D-12 for atom 8. 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=-2.941232D-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(1,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 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(2,5) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7312 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.809 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.809 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.809 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.809 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7568 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7312 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.809 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.809 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.809 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.809 -DE/DX = 0.0 ! ! A12 A(5,2,6) 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(7,1,3,2) -111.7928 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.7928 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 111.7928 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -111.7928 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.7928 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) -111.7928 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -111.7928 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) 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 4.844153 2.093437 3.756508 3.756508 0.000000 6 Cl 4.844153 2.093437 3.756508 3.756508 3.657606 7 Cl 2.093437 4.844153 3.756508 3.756508 5.504479 8 Cl 2.093437 4.844153 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 -0.004220 -0.004220 2 Al -0.036929 11.303505 0.213344 0.213344 0.412331 0.412331 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 -0.004220 0.412331 -0.017819 -0.017819 16.828077 -0.017302 6 Cl -0.004220 0.412331 -0.017819 -0.017819 -0.017302 16.828077 7 Cl 0.412331 -0.004220 -0.017819 -0.017819 0.000047 -0.000001 8 Cl 0.412331 -0.004220 -0.017819 -0.017819 -0.000001 0.000047 7 8 1 Al 0.412331 0.412331 2 Al -0.004220 -0.004220 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= 7.500350904574D+02 E-N=-7.084745322636D+03 KE= 2.329846332343D+03 Symmetry AG KE= 6.165032744705D+02 Symmetry B1G KE= 4.348497299655D+02 Symmetry B2G KE= 6.651087837556D+01 Symmetry B3G KE= 4.698315965745D+01 Symmetry AU KE= 4.561554661038D+01 Symmetry B1U KE= 6.739551706846D+01 Symmetry B2U KE= 4.361651588528D+02 Symmetry B3U KE= 6.158230673426D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2B r2 Optimisation||0,1|Al,0.,1.7334371794,0.|Al,0.,-1.7334371794,0.|Br,0 .,0.,1.7866197575|Br,0.,0.,-1.7866197575|Cl,1.8288029652,-2.7522393327 ,0.|Cl,-1.8288029652,-2.7522393327,0.|Cl,1.8288029652,2.7522393327,0.| Cl,-1.8288029652,2.7522393327,0.||Version=EM64W-G09RevD.01|State=1-AG| HF=-2352.406308|RMSD=3.123e-009|RMSF=1.872e-006|Dipole=0.,0.,0.|Quadru pole=-2.0933077,-3.235099,5.3284067,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"( Br1.Br1),SG"(Cl4)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 12:26:10 2014.