Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3332. 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_3RD_ISO_OP T.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 3rd Isomer Optimisation --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 1.65129 Al 0. 0. -0.5311 Cl 0. 1.82982 2.94354 Cl 0. -1.82982 2.94354 Cl -1.09127 0. 0.56018 Cl 1.09127 0. 0.56018 Br 0. -1.9522 -1.90984 Br 0. 1.9522 -1.90984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2401 estimate D2E/DX2 ! ! R2 R(1,4) 2.2401 estimate D2E/DX2 ! ! R3 R(1,5) 1.5432 estimate D2E/DX2 ! ! R4 R(1,6) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.5433 estimate D2E/DX2 ! ! R6 R(2,6) 1.5433 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5394 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0714 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0714 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0714 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0714 estimate D2E/DX2 ! ! A6 A(5,1,6) 90.0083 estimate D2E/DX2 ! ! A7 A(5,2,6) 89.9995 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0742 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0742 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0742 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0742 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5368 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9961 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9961 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5378 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -116.5378 estimate D2E/DX2 ! ! D3 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -116.5378 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 116.5378 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 116.5371 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -116.5371 estimate D2E/DX2 ! ! D10 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -116.5371 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 116.5371 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 0.000000 1.651293 2 13 0 0.000000 0.000000 -0.531104 3 17 0 0.000000 1.829816 2.943536 4 17 0 0.000000 -1.829816 2.943536 5 17 0 -1.091273 0.000000 0.560178 6 17 0 1.091273 0.000000 0.560178 7 35 0 0.000000 -1.952197 -1.909839 8 35 0 0.000000 1.952197 -1.909839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240115 3.927003 0.000000 4 Cl 2.240115 3.927003 3.659631 0.000000 5 Cl 1.543182 1.543299 3.196795 3.196795 0.000000 6 Cl 1.543182 1.543299 3.196795 3.196795 2.182546 7 Br 4.061125 2.389976 6.152956 4.854918 3.332106 8 Br 4.061125 2.389976 4.854918 6.152956 3.332106 6 7 8 6 Cl 0.000000 7 Br 3.332106 0.000000 8 Br 3.332106 3.904393 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.651293 2 13 0 0.000000 0.000000 -0.531104 3 17 0 0.000000 1.829816 2.943536 4 17 0 0.000000 -1.829816 2.943536 5 17 0 -1.091273 0.000000 0.560178 6 17 0 1.091273 0.000000 0.560178 7 35 0 0.000000 -1.952197 -1.909839 8 35 0 0.000000 1.952197 -1.909839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5499340 0.3699310 0.2385494 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1003.9506970856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.03D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B2) Virtual (A1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17244521 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62134-101.62132-101.52319-101.52319 -56.14038 Alpha occ. eigenvalues -- -56.13563 -9.61152 -9.61146 -9.45517 -9.45516 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35853 Alpha occ. eigenvalues -- -7.35847 -7.21482 -7.21481 -7.21033 -7.21031 Alpha occ. eigenvalues -- -7.21019 -7.21018 -4.30075 -4.29941 -2.86090 Alpha occ. eigenvalues -- -2.85765 -2.85606 -2.85294 -2.83644 -2.83546 Alpha occ. eigenvalues -- -1.19048 -1.03445 -0.82007 -0.81068 -0.77248 Alpha occ. eigenvalues -- -0.76177 -0.68107 -0.67141 -0.64736 -0.61942 Alpha occ. eigenvalues -- -0.53105 -0.47297 -0.41949 -0.38665 -0.38314 Alpha occ. eigenvalues -- -0.35160 -0.34495 -0.34076 -0.33111 -0.32176 Alpha occ. eigenvalues -- -0.32070 -0.31770 -0.30778 -0.29869 Alpha virt. eigenvalues -- -0.06353 -0.00703 -0.00467 -0.00307 0.01730 Alpha virt. eigenvalues -- 0.02582 0.04051 0.04964 0.06335 0.07361 Alpha virt. eigenvalues -- 0.10010 0.13834 0.15557 0.15817 0.17126 Alpha virt. eigenvalues -- 0.20538 0.22679 0.24421 0.24513 0.26867 Alpha virt. eigenvalues -- 0.27357 0.27392 0.36998 0.37074 0.39319 Alpha virt. eigenvalues -- 0.41058 0.41469 0.42445 0.46776 0.47152 Alpha virt. eigenvalues -- 0.48468 0.51934 0.55147 0.55569 0.56325 Alpha virt. eigenvalues -- 0.56822 0.60677 0.60760 0.60779 0.62090 Alpha virt. eigenvalues -- 0.66535 0.67881 0.68672 0.70464 0.71712 Alpha virt. eigenvalues -- 0.77110 0.80730 0.83088 0.84286 0.86870 Alpha virt. eigenvalues -- 0.86963 0.87695 0.87780 0.90688 0.93147 Alpha virt. eigenvalues -- 0.93894 0.99646 1.02940 1.03174 1.09927 Alpha virt. eigenvalues -- 1.13605 1.14522 1.24961 1.28926 1.46215 Alpha virt. eigenvalues -- 1.55848 1.66915 1.71313 19.35432 19.42868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.259132 -0.487847 0.400064 0.400064 0.343467 0.343467 2 Al -0.487847 12.433158 -0.017199 -0.017199 0.293200 0.293200 3 Cl 0.400064 -0.017199 16.958562 -0.021851 -0.026809 -0.026809 4 Cl 0.400064 -0.017199 -0.021851 16.958562 -0.026809 -0.026809 5 Cl 0.343467 0.293200 -0.026809 -0.026809 15.881968 -0.188998 6 Cl 0.343467 0.293200 -0.026809 -0.026809 -0.188998 15.881968 7 Br -0.017618 0.441983 -0.000053 -0.000193 -0.026533 -0.026533 8 Br -0.017618 0.441983 -0.000193 -0.000053 -0.026533 -0.026533 7 8 1 Al -0.017618 -0.017618 2 Al 0.441983 0.441983 3 Cl -0.000053 -0.000193 4 Cl -0.000193 -0.000053 5 Cl -0.026533 -0.026533 6 Cl -0.026533 -0.026533 7 Br 6.861433 -0.023345 8 Br -0.023345 6.861433 Mulliken charges: 1 1 Al -0.223111 2 Al -0.381279 3 Cl -0.265711 4 Cl -0.265711 5 Cl 0.777047 6 Cl 0.777047 7 Br -0.209141 8 Br -0.209141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.223111 2 Al -0.381279 3 Cl -0.265711 4 Cl -0.265711 5 Cl 0.777047 6 Cl 0.777047 7 Br -0.209141 8 Br -0.209141 Electronic spatial extent (au): = 2406.6842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1311 Tot= 0.1311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2826 YY= -117.7314 ZZ= -127.1347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1003 YY= -4.3485 ZZ= -13.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -162.3908 XYY= 0.0000 XXY= 0.0000 XXZ= -36.8035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -49.3810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0198 YYYY= -1397.9487 ZZZZ= -2623.6598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.4684 XXZZ= -451.0099 YYZZ= -692.2403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.003950697086D+03 E-N=-7.592290858633D+03 KE= 2.337833424922D+03 Symmetry A1 KE= 1.235322484237D+03 Symmetry A2 KE= 9.327581966108D+01 Symmetry B1 KE= 5.054993179381D+02 Symmetry B2 KE= 5.037358030858D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. 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 0.000000000 1.028908000 2 13 0.000000000 0.000000000 -1.017090255 3 17 0.000000000 -0.021476855 -0.016778036 4 17 0.000000000 0.021476855 -0.016778036 5 17 -1.130079411 0.000000000 0.001287790 6 17 1.130079411 0.000000000 0.001287790 7 35 0.000000000 0.011730168 0.009581372 8 35 0.000000000 -0.011730168 0.009581372 ------------------------------------------------------------------- Cartesian Forces: Max 1.130079411 RMS 0.440134016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752584476 RMS 0.258929624 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10118 0.15437 0.17083 Eigenvalues --- 0.17083 0.18384 0.18384 0.18386 0.18386 Eigenvalues --- 0.19051 0.19423 0.19939 0.25000 2.20979 Eigenvalues --- 2.34736 2.84052 2.84052 RFO step: Lambda=-6.65201307D-01 EMin= 8.88247442D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04060320 RMS(Int)= 0.00078056 Iteration 2 RMS(Cart)= 0.00111312 RMS(Int)= 0.00005100 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005100 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23320 -0.02722 0.00000 -0.02155 -0.02155 4.21165 R2 4.23320 -0.02722 0.00000 -0.02155 -0.02155 4.21165 R3 2.91619 0.75124 0.00000 0.14177 0.14177 3.05796 R4 2.91619 0.75124 0.00000 0.14177 0.14177 3.05796 R5 2.91641 0.75258 0.00000 0.14216 0.14216 3.05858 R6 2.91641 0.75258 0.00000 0.14216 0.14216 3.05858 R7 4.51640 -0.01511 0.00000 -0.01326 -0.01326 4.50314 R8 4.51640 -0.01511 0.00000 -0.01326 -0.01326 4.50314 A1 1.91182 0.00419 0.00000 0.00204 0.00189 1.91371 A2 1.99092 -0.01447 0.00000 -0.01020 -0.01022 1.98070 A3 1.99092 -0.01447 0.00000 -0.01020 -0.01022 1.98070 A4 1.99092 -0.01447 0.00000 -0.01020 -0.01022 1.98070 A5 1.99092 -0.01447 0.00000 -0.01020 -0.01022 1.98070 A6 1.57094 0.05883 0.00000 0.04276 0.04277 1.61371 A7 1.57079 0.05793 0.00000 0.04249 0.04251 1.61329 A8 1.99097 -0.01414 0.00000 -0.01005 -0.01007 1.98090 A9 1.99097 -0.01414 0.00000 -0.01005 -0.01007 1.98090 A10 1.99097 -0.01414 0.00000 -0.01005 -0.01007 1.98090 A11 1.99097 -0.01414 0.00000 -0.01005 -0.01007 1.98090 A12 1.91178 0.00380 0.00000 0.00176 0.00161 1.91339 A13 1.57073 -0.05838 0.00000 -0.04262 -0.04264 1.52809 A14 1.57073 -0.05838 0.00000 -0.04262 -0.04264 1.52809 D1 2.03397 0.00998 0.00000 0.00768 0.00761 2.04158 D2 -2.03397 -0.00998 0.00000 -0.00768 -0.00761 -2.04158 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.03397 -0.00998 0.00000 -0.00768 -0.00761 -2.04158 D5 2.03397 0.00998 0.00000 0.00768 0.00761 2.04158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03396 0.00997 0.00000 0.00775 0.00768 2.04164 D9 -2.03396 -0.00997 0.00000 -0.00775 -0.00768 -2.04164 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03396 -0.00997 0.00000 -0.00775 -0.00768 -2.04164 D12 2.03396 0.00997 0.00000 0.00775 0.00768 2.04164 Item Value Threshold Converged? Maximum Force 0.752584 0.000450 NO RMS Force 0.258930 0.000300 NO Maximum Displacement 0.145999 0.001800 NO RMS Displacement 0.040461 0.001200 NO Predicted change in Energy=-3.246742D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.680391 2 13 0 0.000000 0.000000 -0.558934 3 17 0 0.000000 1.821713 2.964334 4 17 0 0.000000 -1.821713 2.964334 5 17 0 -1.168532 0.000000 0.560963 6 17 0 1.168532 0.000000 0.560963 7 35 0 0.000000 -1.947568 -1.932056 8 35 0 0.000000 1.947568 -1.932056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239325 0.000000 3 Cl 2.228710 3.966366 0.000000 4 Cl 2.228710 3.966366 3.643426 0.000000 5 Cl 1.618205 1.618530 3.234238 3.234238 0.000000 6 Cl 1.618205 1.618530 3.234238 3.234238 2.337065 7 Br 4.103997 2.382957 6.179168 4.898007 3.372482 8 Br 4.103997 2.382957 4.898007 6.179168 3.372482 6 7 8 6 Cl 0.000000 7 Br 3.372482 0.000000 8 Br 3.372482 3.895136 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.685299 2 13 0 0.000000 0.000000 -0.554027 3 17 0 0.000000 1.821713 2.969242 4 17 0 0.000000 -1.821713 2.969242 5 17 0 -1.168532 0.000000 0.565871 6 17 0 1.168532 0.000000 0.565871 7 35 0 0.000000 -1.947568 -1.927148 8 35 0 0.000000 1.947568 -1.927148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5456045 0.3600560 0.2362809 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.7851625034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.24D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2351.54953791 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. 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 0.000000000 0.762425322 2 13 0.000000000 0.000000000 -0.750843778 3 17 0.000000000 -0.019835656 -0.015867452 4 17 0.000000000 0.019835656 -0.015867452 5 17 -0.824150345 0.000000000 0.000897548 6 17 0.824150345 0.000000000 0.000897548 7 35 0.000000000 0.010819656 0.009179132 8 35 0.000000000 -0.010819656 0.009179132 ------------------------------------------------------------------- Cartesian Forces: Max 0.824150345 RMS 0.323084164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551068414 RMS 0.189264697 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0235D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05888211 RMS(Int)= 0.02800804 Iteration 2 RMS(Cart)= 0.02590125 RMS(Int)= 0.00030487 Iteration 3 RMS(Cart)= 0.00007751 RMS(Int)= 0.00030098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030098 ClnCor: largest displacement from symmetrization is 5.53D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21165 -0.02535 -0.04311 0.00000 -0.04311 4.16855 R2 4.21165 -0.02535 -0.04311 0.00000 -0.04311 4.16855 R3 3.05796 0.55015 0.28355 0.00000 0.28354 3.34151 R4 3.05796 0.55015 0.28355 0.00000 0.28354 3.34151 R5 3.05858 0.55107 0.28433 0.00000 0.28433 3.34291 R6 3.05858 0.55107 0.28433 0.00000 0.28433 3.34291 R7 4.50314 -0.01413 -0.02653 0.00000 -0.02653 4.47661 R8 4.50314 -0.01413 -0.02653 0.00000 -0.02653 4.47661 A1 1.91371 0.00376 0.00378 0.00000 0.00289 1.91660 A2 1.98070 -0.00741 -0.02044 0.00000 -0.02057 1.96013 A3 1.98070 -0.00741 -0.02044 0.00000 -0.02057 1.96013 A4 1.98070 -0.00741 -0.02044 0.00000 -0.02057 1.96013 A5 1.98070 -0.00741 -0.02044 0.00000 -0.02057 1.96013 A6 1.61371 0.02759 0.08555 0.00000 0.08563 1.69934 A7 1.61329 0.02703 0.08501 0.00000 0.08509 1.69839 A8 1.98090 -0.00717 -0.02014 0.00000 -0.02029 1.96061 A9 1.98090 -0.00717 -0.02014 0.00000 -0.02029 1.96061 A10 1.98090 -0.00717 -0.02014 0.00000 -0.02029 1.96061 A11 1.98090 -0.00717 -0.02014 0.00000 -0.02029 1.96061 A12 1.91339 0.00337 0.00322 0.00000 0.00234 1.91572 A13 1.52809 -0.02731 -0.08528 0.00000 -0.08536 1.44273 A14 1.52809 -0.02731 -0.08528 0.00000 -0.08536 1.44273 D1 2.04158 0.00373 0.01522 0.00000 0.01480 2.05638 D2 -2.04158 -0.00373 -0.01522 0.00000 -0.01480 -2.05638 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.04158 -0.00373 -0.01522 0.00000 -0.01480 -2.05638 D5 2.04158 0.00373 0.01522 0.00000 0.01480 2.05638 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04164 0.00379 0.01536 0.00000 0.01496 2.05659 D9 -2.04164 -0.00379 -0.01536 0.00000 -0.01496 -2.05659 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04164 -0.00379 -0.01536 0.00000 -0.01496 -2.05659 D12 2.04164 0.00379 0.01536 0.00000 0.01496 2.05659 Item Value Threshold Converged? Maximum Force 0.551068 0.000450 NO RMS Force 0.189265 0.000300 NO Maximum Displacement 0.301479 0.001800 NO RMS Displacement 0.080266 0.001200 NO Predicted change in Energy=-3.979390D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.730008 2 13 0 0.000000 0.000000 -0.606017 3 17 0 0.000000 1.804904 2.998202 4 17 0 0.000000 -1.804904 2.998202 5 17 0 -1.328068 0.000000 0.562558 6 17 0 1.328068 0.000000 0.562558 7 35 0 0.000000 -1.937690 -1.968786 8 35 0 0.000000 1.937690 -1.968786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.336025 0.000000 3 Cl 2.205900 4.030890 0.000000 4 Cl 2.205900 4.030890 3.609808 0.000000 5 Cl 1.768249 1.768991 3.309653 3.309653 0.000000 6 Cl 1.768249 1.768991 3.309653 3.309653 2.656136 7 Br 4.175610 2.368920 6.219162 4.968762 3.453419 8 Br 4.175610 2.368920 4.968762 6.219162 3.453419 6 7 8 6 Cl 0.000000 7 Br 3.453419 0.000000 8 Br 3.453419 3.875380 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.743040 2 13 0 0.000000 0.000000 -0.592985 3 17 0 0.000000 1.804904 3.011234 4 17 0 0.000000 -1.804904 3.011234 5 17 0 -1.328068 0.000000 0.575590 6 17 0 1.328068 0.000000 0.575590 7 35 0 0.000000 -1.937690 -1.955753 8 35 0 0.000000 1.937690 -1.955753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5354678 0.3429026 0.2327940 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 940.5603583430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.61D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.01561714 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. 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 0.000000000 0.421866653 2 13 0.000000000 0.000000000 -0.411633790 3 17 0.000000000 -0.016388990 -0.014449885 4 17 0.000000000 0.016388990 -0.014449885 5 17 -0.419162613 0.000000000 0.000481306 6 17 0.419162613 0.000000000 0.000481306 7 35 0.000000000 0.009060427 0.008852148 8 35 0.000000000 -0.009060427 0.008852148 ------------------------------------------------------------------- Cartesian Forces: Max 0.421866653 RMS 0.170792833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287534172 RMS 0.098862426 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 1.68150. Iteration 1 RMS(Cart)= 0.08258661 RMS(Int)= 0.09282683 Iteration 2 RMS(Cart)= 0.06191996 RMS(Int)= 0.02416878 Iteration 3 RMS(Cart)= 0.02232099 RMS(Int)= 0.00087639 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00087639 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087639 ClnCor: largest displacement from symmetrization is 2.62D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16855 -0.02172 -0.07248 0.00000 -0.07248 4.09606 R2 4.16855 -0.02172 -0.07248 0.00000 -0.07248 4.09606 R3 3.34151 0.28705 0.47678 0.00000 0.47678 3.81828 R4 3.34151 0.28705 0.47678 0.00000 0.47678 3.81828 R5 3.34291 0.28753 0.47811 0.00000 0.47811 3.82102 R6 3.34291 0.28753 0.47811 0.00000 0.47811 3.82102 R7 4.47661 -0.01250 -0.04460 0.00000 -0.04460 4.43201 R8 4.47661 -0.01250 -0.04460 0.00000 -0.04460 4.43201 A1 1.91660 0.00446 0.00486 0.00000 0.00225 1.91886 A2 1.96013 0.00174 -0.03459 0.00000 -0.03504 1.92510 A3 1.96013 0.00174 -0.03459 0.00000 -0.03504 1.92510 A4 1.96013 0.00174 -0.03459 0.00000 -0.03504 1.92510 A5 1.96013 0.00174 -0.03459 0.00000 -0.03504 1.92510 A6 1.69934 -0.01305 0.14399 0.00000 0.14416 1.84350 A7 1.69839 -0.01328 0.14309 0.00000 0.14323 1.84162 A8 1.96061 0.00193 -0.03412 0.00000 -0.03458 1.92603 A9 1.96061 0.00193 -0.03412 0.00000 -0.03458 1.92603 A10 1.96061 0.00193 -0.03412 0.00000 -0.03458 1.92603 A11 1.96061 0.00193 -0.03412 0.00000 -0.03458 1.92603 A12 1.91572 0.00401 0.00393 0.00000 0.00135 1.91707 A13 1.44273 0.01316 -0.14354 0.00000 -0.14369 1.29903 A14 1.44273 0.01316 -0.14354 0.00000 -0.14369 1.29903 D1 2.05638 -0.00432 0.02489 0.00000 0.02371 2.08008 D2 -2.05638 0.00432 -0.02489 0.00000 -0.02371 -2.08008 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.05638 0.00432 -0.02489 0.00000 -0.02371 -2.08008 D5 2.05638 -0.00432 0.02489 0.00000 0.02371 2.08008 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05659 -0.00417 0.02515 0.00000 0.02400 2.08059 D9 -2.05659 0.00417 -0.02515 0.00000 -0.02400 -2.08059 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.05659 0.00417 -0.02515 0.00000 -0.02400 -2.08059 D12 2.05659 -0.00417 0.02515 0.00000 0.02400 2.08059 Item Value Threshold Converged? Maximum Force 0.287534 0.000450 NO RMS Force 0.098862 0.000300 NO Maximum Displacement 0.532192 0.001800 NO RMS Displacement 0.134398 0.001200 NO Predicted change in Energy=-9.773402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.786600 2 13 0 0.000000 0.000000 -0.658338 3 17 0 0.000000 1.774924 3.030743 4 17 0 0.000000 -1.774924 3.030743 5 17 0 -1.609692 0.000000 0.565328 6 17 0 1.609692 0.000000 0.565328 7 35 0 0.000000 -1.919294 -2.006232 8 35 0 0.000000 1.919294 -2.006232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444938 0.000000 3 Cl 2.167544 4.093858 0.000000 4 Cl 2.167544 4.093858 3.549848 0.000000 5 Cl 2.020548 2.021995 3.437984 3.437984 0.000000 6 Cl 2.020548 2.021995 3.437984 3.437984 3.219384 7 Br 4.250796 2.345316 6.246468 5.039044 3.589946 8 Br 4.250796 2.345316 5.039044 6.246468 3.589946 6 7 8 6 Cl 0.000000 7 Br 3.589946 0.000000 8 Br 3.589946 3.838588 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.807956 2 13 0 0.000000 0.000000 -0.636981 3 17 0 0.000000 1.774924 3.052099 4 17 0 0.000000 -1.774924 3.052099 5 17 0 -1.609692 0.000000 0.586684 6 17 0 1.609692 0.000000 0.586684 7 35 0 0.000000 -1.919294 -1.984876 8 35 0 0.000000 1.919294 -1.984876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5141368 0.3207427 0.2301167 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 887.3700987615 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.10D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.31754573 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. 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 0.000000000 0.168706294 2 13 0.000000000 0.000000000 -0.162255894 3 17 0.000000000 -0.009854429 -0.012597780 4 17 0.000000000 0.009854429 -0.012597780 5 17 -0.095925007 0.000000000 0.000294554 6 17 0.095925007 0.000000000 0.000294554 7 35 0.000000000 0.006022631 0.009078025 8 35 0.000000000 -0.006022631 0.009078025 ------------------------------------------------------------------- Cartesian Forces: Max 0.168706294 RMS 0.055505694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081869531 RMS 0.033242858 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09437630 RMS(Int)= 0.09282246 Iteration 2 RMS(Cart)= 0.05906086 RMS(Int)= 0.02417435 Iteration 3 RMS(Cart)= 0.02142960 RMS(Int)= 0.00105913 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00105913 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105913 ClnCor: largest displacement from symmetrization is 1.80D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09606 -0.01530 -0.07247 0.00000 -0.07247 4.02360 R2 4.09606 -0.01530 -0.07247 0.00000 -0.07247 4.02360 R3 3.81828 0.08150 0.47668 0.00000 0.47669 4.29497 R4 3.81828 0.08150 0.47668 0.00000 0.47669 4.29497 R5 3.82102 0.08187 0.47802 0.00000 0.47801 4.29903 R6 3.82102 0.08187 0.47802 0.00000 0.47801 4.29903 R7 4.43201 -0.01015 -0.04460 0.00000 -0.04460 4.38741 R8 4.43201 -0.01015 -0.04460 0.00000 -0.04460 4.38741 A1 1.91886 0.00832 0.00225 0.00000 -0.00091 1.91795 A2 1.92510 0.00899 -0.03503 0.00000 -0.03565 1.88945 A3 1.92510 0.00899 -0.03503 0.00000 -0.03565 1.88945 A4 1.92510 0.00899 -0.03503 0.00000 -0.03565 1.88945 A5 1.92510 0.00899 -0.03503 0.00000 -0.03565 1.88945 A6 1.84350 -0.04589 0.14413 0.00000 0.14424 1.98774 A7 1.84162 -0.04601 0.14320 0.00000 0.14323 1.98485 A8 1.92603 0.00922 -0.03458 0.00000 -0.03522 1.89080 A9 1.92603 0.00922 -0.03458 0.00000 -0.03522 1.89080 A10 1.92603 0.00922 -0.03458 0.00000 -0.03522 1.89080 A11 1.92603 0.00922 -0.03458 0.00000 -0.03522 1.89080 A12 1.91707 0.00760 0.00135 0.00000 -0.00178 1.91529 A13 1.29903 0.04595 -0.14366 0.00000 -0.14374 1.15530 A14 1.29903 0.04595 -0.14366 0.00000 -0.14374 1.15530 D1 2.08008 -0.01118 0.02370 0.00000 0.02231 2.10240 D2 -2.08008 0.01118 -0.02370 0.00000 -0.02231 -2.10240 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.08008 0.01118 -0.02370 0.00000 -0.02231 -2.10240 D5 2.08008 -0.01118 0.02370 0.00000 0.02231 2.10240 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08059 -0.01089 0.02399 0.00000 0.02263 2.10322 D9 -2.08059 0.01089 -0.02399 0.00000 -0.02263 -2.10322 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.08059 0.01089 -0.02399 0.00000 -0.02263 -2.10322 D12 2.08059 -0.01089 0.02399 0.00000 0.02263 2.10322 Item Value Threshold Converged? Maximum Force 0.081870 0.000450 NO RMS Force 0.033243 0.000300 NO Maximum Displacement 0.557926 0.001800 NO RMS Displacement 0.136745 0.001200 NO Predicted change in Energy=-7.981454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.807940 2 13 0 0.000000 0.000000 -0.675387 3 17 0 0.000000 1.742966 3.030865 4 17 0 0.000000 -1.742966 3.030865 5 17 0 -1.904934 0.000000 0.568240 6 17 0 1.904934 0.000000 0.568240 7 35 0 0.000000 -1.898792 -2.011411 8 35 0 0.000000 1.898792 -2.011411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483327 0.000000 3 Cl 2.129196 4.095636 0.000000 4 Cl 2.129196 4.095636 3.485932 0.000000 5 Cl 2.272802 2.274946 3.568084 3.568084 0.000000 6 Cl 2.272802 2.274946 3.568084 3.568084 3.809867 7 Br 4.265308 2.321717 6.219883 5.044683 3.726766 8 Br 4.265308 2.321717 5.044683 6.219883 3.726766 6 7 8 6 Cl 0.000000 7 Br 3.726766 0.000000 8 Br 3.726766 3.797584 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.830538 2 13 0 0.000000 0.000000 -0.652789 3 17 0 0.000000 1.742966 3.053462 4 17 0 0.000000 -1.742966 3.053462 5 17 0 -1.904934 0.000000 0.590838 6 17 0 1.904934 0.000000 0.590838 7 35 0 0.000000 -1.898792 -1.988813 8 35 0 0.000000 1.898792 -1.988813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4881380 0.3054800 0.2315999 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 847.8486994487 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4308. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.45D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.35776952 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4308. 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 0.000000000 0.086686145 2 13 0.000000000 0.000000000 -0.085218932 3 17 0.000000000 -0.001977750 -0.010405191 4 17 0.000000000 0.001977750 -0.010405191 5 17 0.020668075 0.000000000 0.000283310 6 17 -0.020668075 0.000000000 0.000283310 7 35 0.000000000 0.002508896 0.009388274 8 35 0.000000000 -0.002508896 0.009388274 ------------------------------------------------------------------- Cartesian Forces: Max 0.086686145 RMS 0.025855754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061223805 RMS 0.023543795 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. Eigenvalues --- 0.08882 0.08885 0.10118 0.13155 0.14439 Eigenvalues --- 0.16589 0.17083 0.17270 0.18530 0.18830 Eigenvalues --- 0.21423 0.21423 0.21438 0.21438 0.27574 Eigenvalues --- 2.17949 2.72653 2.84053 RFO step: Lambda=-6.10979971D-02 EMin= 8.88247442D-02 Quartic linear search produced a step of -0.23329. Iteration 1 RMS(Cart)= 0.12865372 RMS(Int)= 0.01017000 Iteration 2 RMS(Cart)= 0.01270351 RMS(Int)= 0.00177914 Iteration 3 RMS(Cart)= 0.00009594 RMS(Int)= 0.00177797 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177797 ClnCor: largest displacement from symmetrization is 1.93D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02360 -0.00760 0.01691 -0.04125 -0.02434 3.99925 R2 4.02360 -0.00760 0.01691 -0.04125 -0.02434 3.99925 R3 4.29497 0.00916 -0.11121 0.05102 -0.06015 4.23482 R4 4.29497 0.00916 -0.11121 0.05102 -0.06015 4.23482 R5 4.29903 0.00966 -0.11151 0.05133 -0.06022 4.23880 R6 4.29903 0.00966 -0.11151 0.05133 -0.06022 4.23880 R7 4.38741 -0.00745 0.01040 -0.05241 -0.04201 4.34540 R8 4.38741 -0.00745 0.01040 -0.05241 -0.04201 4.34540 A1 1.91795 0.01349 0.00021 0.06551 0.06202 1.97997 A2 1.88945 0.01231 0.00832 0.03206 0.03725 1.92670 A3 1.88945 0.01231 0.00832 0.03206 0.03725 1.92670 A4 1.88945 0.01231 0.00832 0.03206 0.03725 1.92670 A5 1.88945 0.01231 0.00832 0.03206 0.03725 1.92670 A6 1.98774 -0.06107 -0.03365 -0.18726 -0.22222 1.76552 A7 1.98485 -0.06122 -0.03341 -0.18686 -0.22161 1.76324 A8 1.89080 0.01263 0.00822 0.03299 0.03829 1.92909 A9 1.89080 0.01263 0.00822 0.03299 0.03829 1.92909 A10 1.89080 0.01263 0.00822 0.03299 0.03829 1.92909 A11 1.89080 0.01263 0.00822 0.03299 0.03829 1.92909 A12 1.91529 0.01235 0.00042 0.06131 0.05806 1.97335 A13 1.15530 0.06115 0.03353 0.18706 0.22192 1.37722 A14 1.15530 0.06115 0.03353 0.18706 0.22192 1.37722 D1 2.10240 -0.01495 -0.00521 -0.05707 -0.06236 2.04004 D2 -2.10240 0.01495 0.00521 0.05707 0.06236 -2.04004 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.10240 0.01495 0.00521 0.05707 0.06236 -2.04004 D5 2.10240 -0.01495 -0.00521 -0.05707 -0.06236 2.04004 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10322 -0.01448 -0.00528 -0.05517 -0.06065 2.04257 D9 -2.10322 0.01448 0.00528 0.05517 0.06065 -2.04257 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.10322 0.01448 0.00528 0.05517 0.06065 -2.04257 D12 2.10322 -0.01448 -0.00528 -0.05517 -0.06065 2.04257 Item Value Threshold Converged? Maximum Force 0.061224 0.000450 NO RMS Force 0.023544 0.000300 NO Maximum Displacement 0.348736 0.001800 NO RMS Displacement 0.139590 0.001200 NO Predicted change in Energy=-3.742182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 1.989518 2 13 0 0.000000 0.000000 -0.859930 3 17 0 0.000000 1.769276 3.150744 4 17 0 0.000000 -1.769276 3.150744 5 17 0 -1.731138 0.000000 0.566451 6 17 0 1.731138 0.000000 0.566451 7 35 0 0.000000 -1.918226 -2.128019 8 35 0 0.000000 1.918226 -2.128019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849448 0.000000 3 Cl 2.116314 4.383588 0.000000 4 Cl 2.116314 4.383588 3.538552 0.000000 5 Cl 2.240973 2.243078 3.578512 3.578512 0.000000 6 Cl 2.240973 2.243078 3.578512 3.578512 3.462275 7 Br 4.542434 2.299487 6.439178 5.280864 3.733175 8 Br 4.542434 2.299487 5.280864 6.439178 3.733175 6 7 8 6 Cl 0.000000 7 Br 3.733175 0.000000 8 Br 3.733175 3.836453 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.037640 2 13 0 0.000000 0.000000 -0.811808 3 17 0 0.000000 1.769276 3.198866 4 17 0 0.000000 -1.769276 3.198866 5 17 0 -1.731138 0.000000 0.614573 6 17 0 1.731138 0.000000 0.614573 7 35 0 0.000000 -1.918226 -2.079897 8 35 0 0.000000 1.918226 -2.079897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007246 0.2868283 0.2148658 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9711846179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.17D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.40165141 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. 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 0.000000000 0.044317750 2 13 0.000000000 0.000000000 -0.042192042 3 17 0.000000000 -0.001722543 -0.006668303 4 17 0.000000000 0.001722543 -0.006668303 5 17 0.003085050 0.000000000 0.000335884 6 17 -0.003085050 0.000000000 0.000335884 7 35 0.000000000 0.000638307 0.005269565 8 35 0.000000000 -0.000638307 0.005269565 ------------------------------------------------------------------- Cartesian Forces: Max 0.044317750 RMS 0.012771567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023882380 RMS 0.009871711 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 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5446D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08914 0.10118 0.12617 0.14480 Eigenvalues --- 0.16373 0.17083 0.17777 0.18368 0.19498 Eigenvalues --- 0.19790 0.19790 0.19797 0.19797 0.25461 Eigenvalues --- 2.37769 2.65873 2.84053 RFO step: Lambda=-2.71332536D-03 EMin= 8.88247442D-02 Quartic linear search produced a step of 1.03928. Iteration 1 RMS(Cart)= 0.11345670 RMS(Int)= 0.01269242 Iteration 2 RMS(Cart)= 0.01643466 RMS(Int)= 0.00473024 Iteration 3 RMS(Cart)= 0.00013667 RMS(Int)= 0.00472882 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00472882 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99925 -0.00510 -0.02530 -0.02560 -0.05090 3.94836 R2 3.99925 -0.00510 -0.02530 -0.02560 -0.05090 3.94836 R3 4.23482 0.00853 -0.06251 0.03138 -0.03107 4.20375 R4 4.23482 0.00853 -0.06251 0.03138 -0.03107 4.20375 R5 4.23880 0.00899 -0.06259 0.03164 -0.03101 4.20780 R6 4.23880 0.00899 -0.06259 0.03164 -0.03101 4.20780 R7 4.34540 -0.00344 -0.04366 -0.02259 -0.06624 4.27916 R8 4.34540 -0.00344 -0.04366 -0.02259 -0.06624 4.27916 A1 1.97997 0.00844 0.06446 0.04844 0.10418 2.08415 A2 1.92670 0.00296 0.03872 -0.01499 0.01529 1.94199 A3 1.92670 0.00296 0.03872 -0.01499 0.01529 1.94199 A4 1.92670 0.00296 0.03872 -0.01499 0.01529 1.94199 A5 1.92670 0.00296 0.03872 -0.01499 0.01529 1.94199 A6 1.76552 -0.02368 -0.23095 0.00563 -0.22891 1.53661 A7 1.76324 -0.02388 -0.23032 0.00548 -0.22848 1.53475 A8 1.92909 0.00317 0.03979 -0.01488 0.01691 1.94600 A9 1.92909 0.00317 0.03979 -0.01488 0.01691 1.94600 A10 1.92909 0.00317 0.03979 -0.01488 0.01691 1.94600 A11 1.92909 0.00317 0.03979 -0.01488 0.01691 1.94600 A12 1.97335 0.00798 0.06034 0.04813 0.09980 2.07316 A13 1.37722 0.02378 0.23063 -0.00555 0.22870 1.60591 A14 1.37722 0.02378 0.23063 -0.00555 0.22870 1.60591 D1 2.04004 -0.00764 -0.06481 -0.02036 -0.08359 1.95644 D2 -2.04004 0.00764 0.06481 0.02036 0.08359 -1.95644 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.04004 0.00764 0.06481 0.02036 0.08359 -1.95644 D5 2.04004 -0.00764 -0.06481 -0.02036 -0.08359 1.95644 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04257 -0.00749 -0.06303 -0.02026 -0.08206 1.96051 D9 -2.04257 0.00749 0.06303 0.02026 0.08206 -1.96051 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04257 0.00749 0.06303 0.02026 0.08206 -1.96051 D12 2.04257 -0.00749 -0.06303 -0.02026 -0.08206 1.96051 Item Value Threshold Converged? Maximum Force 0.023882 0.000450 NO RMS Force 0.009872 0.000300 NO Maximum Displacement 0.350118 0.001800 NO RMS Displacement 0.126449 0.001200 NO Predicted change in Energy=-5.680475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.164002 2 13 0 0.000000 0.000000 -1.038247 3 17 0 0.000000 1.804080 3.217952 4 17 0 0.000000 -1.804080 3.217952 5 17 0 -1.545863 0.000000 0.564364 6 17 0 1.545863 0.000000 0.564364 7 35 0 0.000000 -1.948922 -2.191224 8 35 0 0.000000 1.948922 -2.191224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202249 0.000000 3 Cl 2.089381 4.622763 0.000000 4 Cl 2.089381 4.622763 3.608159 0.000000 5 Cl 2.224530 2.226670 3.561730 3.561730 0.000000 6 Cl 2.224530 2.226670 3.561730 3.561730 3.091727 7 Br 4.771404 2.264432 6.583632 5.411115 3.712312 8 Br 4.771404 2.264432 5.411115 6.583632 3.712312 6 7 8 6 Cl 0.000000 7 Br 3.712312 0.000000 8 Br 3.712312 3.897844 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.225905 2 13 0 0.000000 0.000000 -0.976344 3 17 0 0.000000 1.804080 3.279855 4 17 0 0.000000 -1.804080 3.279855 5 17 0 -1.545863 0.000000 0.626267 6 17 0 1.545863 0.000000 0.626267 7 35 0 0.000000 -1.948922 -2.129321 8 35 0 0.000000 1.948922 -2.129321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5082931 0.2777531 0.2038202 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 843.8833579820 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.69D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41180237 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. 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 0.000000000 0.014478588 2 13 0.000000000 0.000000000 -0.012925613 3 17 0.000000000 0.002169840 0.000378979 4 17 0.000000000 -0.002169840 0.000378979 5 17 -0.025197448 0.000000000 0.000230693 6 17 0.025197448 0.000000000 0.000230693 7 35 0.000000000 -0.004101497 -0.001386160 8 35 0.000000000 0.004101497 -0.001386160 ------------------------------------------------------------------- Cartesian Forces: Max 0.025197448 RMS 0.008400946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014448479 RMS 0.005660499 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= -1.02D-02 DEPred=-5.68D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 1.4270D+00 1.6563D+00 Trust test= 1.79D+00 RLast= 5.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08973 0.10118 0.11542 0.15509 Eigenvalues --- 0.16201 0.17083 0.17870 0.17870 0.17873 Eigenvalues --- 0.17873 0.17953 0.20158 0.20420 0.24568 Eigenvalues --- 2.53230 2.56028 2.84052 RFO step: Lambda=-4.50638015D-03 EMin= 8.88247442D-02 Quartic linear search produced a step of -0.23077. Iteration 1 RMS(Cart)= 0.03201271 RMS(Int)= 0.00081941 Iteration 2 RMS(Cart)= 0.00090172 RMS(Int)= 0.00066608 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066608 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94836 0.00206 0.01175 -0.00692 0.00483 3.95319 R2 3.94836 0.00206 0.01175 -0.00692 0.00483 3.95319 R3 4.20375 0.01418 0.00717 0.07773 0.08490 4.28865 R4 4.20375 0.01418 0.00717 0.07773 0.08490 4.28865 R5 4.20780 0.01445 0.00716 0.07809 0.08525 4.29305 R6 4.20780 0.01445 0.00716 0.07809 0.08525 4.29305 R7 4.27916 0.00424 0.01529 0.01702 0.03231 4.31146 R8 4.27916 0.00424 0.01529 0.01702 0.03231 4.31146 A1 2.08415 0.00158 -0.02404 0.02686 0.00357 2.08772 A2 1.94199 -0.00183 -0.00353 -0.00747 -0.00982 1.93218 A3 1.94199 -0.00183 -0.00353 -0.00747 -0.00982 1.93218 A4 1.94199 -0.00183 -0.00353 -0.00747 -0.00982 1.93218 A5 1.94199 -0.00183 -0.00353 -0.00747 -0.00982 1.93218 A6 1.53661 0.00692 0.05283 -0.00787 0.04556 1.58217 A7 1.53475 0.00679 0.05273 -0.00799 0.04535 1.58010 A8 1.94600 -0.00194 -0.00390 -0.00745 -0.01022 1.93579 A9 1.94600 -0.00194 -0.00390 -0.00745 -0.01022 1.93579 A10 1.94600 -0.00194 -0.00390 -0.00745 -0.01022 1.93579 A11 1.94600 -0.00194 -0.00390 -0.00745 -0.01022 1.93579 A12 2.07316 0.00196 -0.02303 0.02695 0.00468 2.07784 A13 1.60591 -0.00686 -0.05278 0.00793 -0.04545 1.56046 A14 1.60591 -0.00686 -0.05278 0.00793 -0.04545 1.56046 D1 1.95644 0.00062 0.01929 -0.01217 0.00664 1.96309 D2 -1.95644 -0.00062 -0.01929 0.01217 -0.00664 -1.96309 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95644 -0.00062 -0.01929 0.01217 -0.00664 -1.96309 D5 1.95644 0.00062 0.01929 -0.01217 0.00664 1.96309 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96051 0.00045 0.01894 -0.01226 0.00624 1.96674 D9 -1.96051 -0.00045 -0.01894 0.01226 -0.00624 -1.96674 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96051 -0.00045 -0.01894 0.01226 -0.00624 -1.96674 D12 1.96051 0.00045 0.01894 -0.01226 0.00624 1.96674 Item Value Threshold Converged? Maximum Force 0.014448 0.000450 NO RMS Force 0.005660 0.000300 NO Maximum Displacement 0.128469 0.001800 NO RMS Displacement 0.032351 0.001200 NO Predicted change in Energy=-3.400144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.161599 2 13 0 0.000000 0.000000 -1.032903 3 17 0 0.000000 1.808168 3.213607 4 17 0 0.000000 -1.808168 3.213607 5 17 0 -1.613846 0.000000 0.566001 6 17 0 1.613846 0.000000 0.566001 7 35 0 0.000000 -1.966349 -2.189987 8 35 0 0.000000 1.966349 -2.189987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194502 0.000000 3 Cl 2.091936 4.615444 0.000000 4 Cl 2.091936 4.615444 3.616337 0.000000 5 Cl 2.269456 2.271782 3.589400 3.589400 0.000000 6 Cl 2.269456 2.271782 3.589400 3.589400 3.227692 7 Br 4.775230 2.281528 6.591344 5.405909 3.750533 8 Br 4.775230 2.281528 5.405909 6.591344 3.750533 6 7 8 6 Cl 0.000000 7 Br 3.750533 0.000000 8 Br 3.750533 3.932698 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.223302 2 13 0 0.000000 0.000000 -0.971200 3 17 0 0.000000 1.808168 3.275311 4 17 0 0.000000 -1.808168 3.275311 5 17 0 -1.613846 0.000000 0.627704 6 17 0 1.613846 0.000000 0.627704 7 35 0 0.000000 -1.966349 -2.128283 8 35 0 0.000000 1.966349 -2.128283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4949397 0.2759652 0.2031184 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.1385146805 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.69D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41570514 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. 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 0.000000000 0.007439725 2 13 0.000000000 0.000000000 -0.008962340 3 17 0.000000000 0.001155491 -0.000532337 4 17 0.000000000 -0.001155491 -0.000532337 5 17 -0.005834421 0.000000000 0.000057495 6 17 0.005834421 0.000000000 0.000057495 7 35 0.000000000 0.000135204 0.001236150 8 35 0.000000000 -0.000135204 0.001236150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962340 RMS 0.002958676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004369563 RMS 0.001672778 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 6 7 8 DE= -3.90D-03 DEPred=-3.40D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4000D+00 6.0387D-01 Trust test= 1.15D+00 RLast= 2.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08678 0.08882 0.09758 0.10118 0.14008 Eigenvalues --- 0.15913 0.17083 0.17238 0.18225 0.18225 Eigenvalues --- 0.18230 0.18230 0.19891 0.20271 0.24520 Eigenvalues --- 2.51911 2.59138 2.84052 RFO step: Lambda=-6.60604289D-04 EMin= 8.67770939D-02 Quartic linear search produced a step of 0.30216. Iteration 1 RMS(Cart)= 0.01388681 RMS(Int)= 0.00010423 Iteration 2 RMS(Cart)= 0.00010530 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 ClnCor: largest displacement from symmetrization is 3.22D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95319 0.00073 0.00146 -0.00029 0.00117 3.95436 R2 3.95319 0.00073 0.00146 -0.00029 0.00117 3.95436 R3 4.28865 0.00430 0.02565 0.02249 0.04815 4.33680 R4 4.28865 0.00430 0.02565 0.02249 0.04815 4.33680 R5 4.29305 0.00437 0.02576 0.02259 0.04835 4.34139 R6 4.29305 0.00437 0.02576 0.02259 0.04835 4.34139 R7 4.31146 -0.00074 0.00976 -0.02274 -0.01298 4.29848 R8 4.31146 -0.00074 0.00976 -0.02274 -0.01298 4.29848 A1 2.08772 0.00197 0.00108 0.02198 0.02303 2.11074 A2 1.93218 -0.00056 -0.00297 -0.00346 -0.00647 1.92571 A3 1.93218 -0.00056 -0.00297 -0.00346 -0.00647 1.92571 A4 1.93218 -0.00056 -0.00297 -0.00346 -0.00647 1.92571 A5 1.93218 -0.00056 -0.00297 -0.00346 -0.00647 1.92571 A6 1.58217 -0.00040 0.01377 -0.01924 -0.00549 1.57667 A7 1.58010 -0.00042 0.01370 -0.01923 -0.00555 1.57455 A8 1.93579 -0.00059 -0.00309 -0.00340 -0.00653 1.92926 A9 1.93579 -0.00059 -0.00309 -0.00340 -0.00653 1.92926 A10 1.93579 -0.00059 -0.00309 -0.00340 -0.00653 1.92926 A11 1.93579 -0.00059 -0.00309 -0.00340 -0.00653 1.92926 A12 2.07784 0.00205 0.00141 0.02190 0.02328 2.10112 A13 1.56046 0.00041 -0.01373 0.01924 0.00552 1.56598 A14 1.56046 0.00041 -0.01373 0.01924 0.00552 1.56598 D1 1.96309 -0.00087 0.00201 -0.01229 -0.01027 1.95281 D2 -1.96309 0.00087 -0.00201 0.01229 0.01027 -1.95281 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.96309 0.00087 -0.00201 0.01229 0.01027 -1.95281 D5 1.96309 -0.00087 0.00201 -0.01229 -0.01027 1.95281 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96674 -0.00091 0.00188 -0.01230 -0.01041 1.95633 D9 -1.96674 0.00091 -0.00188 0.01230 0.01041 -1.95633 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96674 0.00091 -0.00188 0.01230 0.01041 -1.95633 D12 1.96674 -0.00091 0.00188 -0.01230 -0.01041 1.95633 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.045216 0.001800 NO RMS Displacement 0.013851 0.001200 NO Predicted change in Energy=-4.972109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.182592 2 13 0 0.000000 0.000000 -1.056830 3 17 0 0.000000 1.820698 3.214020 4 17 0 0.000000 -1.820698 3.214020 5 17 0 -1.627526 0.000000 0.564604 6 17 0 1.627526 0.000000 0.564604 7 35 0 0.000000 -1.973722 -2.187534 8 35 0 0.000000 1.973722 -2.187534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239422 0.000000 3 Cl 2.092555 4.642747 0.000000 4 Cl 2.092555 4.642747 3.641396 0.000000 5 Cl 2.294935 2.297366 3.603219 3.603219 0.000000 6 Cl 2.294935 2.297366 3.603219 3.603219 3.255052 7 Br 4.795162 2.274659 6.601092 5.403721 3.757484 8 Br 4.795162 2.274659 5.403721 6.601092 3.757484 6 7 8 6 Cl 0.000000 7 Br 3.757484 0.000000 8 Br 3.757484 3.947445 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.243685 2 13 0 0.000000 0.000000 -0.995737 3 17 0 0.000000 1.820698 3.275113 4 17 0 0.000000 -1.820698 3.275113 5 17 0 -1.627526 0.000000 0.625697 6 17 0 1.627526 0.000000 0.625697 7 35 0 0.000000 -1.973722 -2.126441 8 35 0 0.000000 1.973722 -2.126441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4897280 0.2751598 0.2023033 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6615443158 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41628875 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. 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 0.000000000 0.000967551 2 13 0.000000000 0.000000000 -0.000968830 3 17 0.000000000 0.000260893 -0.000383612 4 17 0.000000000 -0.000260893 -0.000383612 5 17 -0.000053959 0.000000000 0.000239613 6 17 0.000053959 0.000000000 0.000239613 7 35 0.000000000 -0.000813218 0.000144639 8 35 0.000000000 0.000813218 0.000144639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968830 RMS 0.000397407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089331 RMS 0.000398766 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.84D-04 DEPred=-4.97D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2916D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07217 0.08882 0.09572 0.10118 0.13416 Eigenvalues --- 0.16017 0.17083 0.17237 0.18153 0.18153 Eigenvalues --- 0.18159 0.18159 0.19989 0.20338 0.25024 Eigenvalues --- 2.53086 2.59391 2.84052 RFO step: Lambda=-4.06593480D-05 EMin= 7.21708256D-02 Quartic linear search produced a step of 0.13339. Iteration 1 RMS(Cart)= 0.00538543 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95436 0.00004 0.00016 -0.00044 -0.00028 3.95407 R2 3.95436 0.00004 0.00016 -0.00044 -0.00028 3.95407 R3 4.33680 0.00003 0.00642 -0.00028 0.00614 4.34294 R4 4.33680 0.00003 0.00642 -0.00028 0.00614 4.34294 R5 4.34139 0.00032 0.00645 -0.00014 0.00631 4.34770 R6 4.34139 0.00032 0.00645 -0.00014 0.00631 4.34770 R7 4.29848 0.00063 -0.00173 0.00892 0.00719 4.30567 R8 4.29848 0.00063 -0.00173 0.00892 0.00719 4.30567 A1 2.11074 0.00088 0.00307 0.00543 0.00850 2.11924 A2 1.92571 -0.00025 -0.00086 -0.00110 -0.00198 1.92373 A3 1.92571 -0.00025 -0.00086 -0.00110 -0.00198 1.92373 A4 1.92571 -0.00025 -0.00086 -0.00110 -0.00198 1.92373 A5 1.92571 -0.00025 -0.00086 -0.00110 -0.00198 1.92373 A6 1.57667 -0.00018 -0.00073 -0.00362 -0.00436 1.57231 A7 1.57455 -0.00032 -0.00074 -0.00368 -0.00443 1.57012 A8 1.92926 -0.00030 -0.00087 -0.00146 -0.00235 1.92691 A9 1.92926 -0.00030 -0.00087 -0.00146 -0.00235 1.92691 A10 1.92926 -0.00030 -0.00087 -0.00146 -0.00235 1.92691 A11 1.92926 -0.00030 -0.00087 -0.00146 -0.00235 1.92691 A12 2.10112 0.00109 0.00311 0.00658 0.00969 2.11080 A13 1.56598 0.00025 0.00074 0.00365 0.00440 1.57038 A14 1.56598 0.00025 0.00074 0.00365 0.00440 1.57038 D1 1.95281 -0.00038 -0.00137 -0.00281 -0.00417 1.94864 D2 -1.95281 0.00038 0.00137 0.00281 0.00417 -1.94864 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95281 0.00038 0.00137 0.00281 0.00417 -1.94864 D5 1.95281 -0.00038 -0.00137 -0.00281 -0.00417 1.94864 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95633 -0.00049 -0.00139 -0.00330 -0.00467 1.95166 D9 -1.95633 0.00049 0.00139 0.00330 0.00467 -1.95166 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95633 0.00049 0.00139 0.00330 0.00467 -1.95166 D12 1.95633 -0.00049 -0.00139 -0.00330 -0.00467 1.95166 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.016563 0.001800 NO RMS Displacement 0.005385 0.001200 NO Predicted change in Energy=-2.756195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.188509 2 13 0 0.000000 0.000000 -1.062718 3 17 0 0.000000 1.824934 3.212119 4 17 0 0.000000 -1.824934 3.212119 5 17 0 -1.626291 0.000000 0.564677 6 17 0 1.626291 0.000000 0.564677 7 35 0 0.000000 -1.982487 -2.185722 8 35 0 0.000000 1.982487 -2.185722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251227 0.000000 3 Cl 2.092406 4.648077 0.000000 4 Cl 2.092406 4.648077 3.649868 0.000000 5 Cl 2.298185 2.300703 3.603354 3.603354 0.000000 6 Cl 2.298185 2.300703 3.603354 3.603354 3.252582 7 Br 4.802515 2.278463 6.605539 5.400140 3.760288 8 Br 4.802515 2.278463 5.400140 6.605539 3.760288 6 7 8 6 Cl 0.000000 7 Br 3.760288 0.000000 8 Br 3.760288 3.964974 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.249205 2 13 0 0.000000 0.000000 -1.002022 3 17 0 0.000000 1.824934 3.272815 4 17 0 0.000000 -1.824934 3.272815 5 17 0 -1.626291 0.000000 0.625373 6 17 0 1.626291 0.000000 0.625373 7 35 0 0.000000 -1.982487 -2.125025 8 35 0 0.000000 1.982487 -2.125025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4867695 0.2753547 0.2018561 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 829.9736273562 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41631678 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000000000 -0.000310124 2 13 0.000000000 0.000000000 -0.000538905 3 17 0.000000000 0.000077019 -0.000198116 4 17 0.000000000 -0.000077019 -0.000198116 5 17 0.000197927 0.000000000 0.000165492 6 17 -0.000197927 0.000000000 0.000165492 7 35 0.000000000 0.000285413 0.000457138 8 35 0.000000000 -0.000285413 0.000457138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538905 RMS 0.000222763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535637 RMS 0.000239826 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.80D-05 DEPred=-2.76D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9173D-02 Trust test= 1.02D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05784 0.08882 0.10118 0.12046 0.13266 Eigenvalues --- 0.16072 0.17083 0.17191 0.18106 0.18106 Eigenvalues --- 0.18114 0.18114 0.20040 0.20338 0.25012 Eigenvalues --- 2.53373 2.59259 2.84052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.33426724D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99802 0.00198 Iteration 1 RMS(Cart)= 0.00267887 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95407 -0.00003 0.00000 -0.00016 -0.00016 3.95391 R2 3.95407 -0.00003 0.00000 -0.00016 -0.00016 3.95391 R3 4.34294 -0.00036 -0.00001 0.00020 0.00019 4.34313 R4 4.34294 -0.00036 -0.00001 0.00020 0.00019 4.34313 R5 4.34770 -0.00016 -0.00001 0.00031 0.00030 4.34800 R6 4.34770 -0.00016 -0.00001 0.00031 0.00030 4.34800 R7 4.30567 -0.00047 -0.00001 -0.00366 -0.00368 4.30199 R8 4.30567 -0.00047 -0.00001 -0.00366 -0.00368 4.30199 A1 2.11924 0.00041 -0.00002 0.00317 0.00315 2.12240 A2 1.92373 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A3 1.92373 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A4 1.92373 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A5 1.92373 -0.00019 0.00000 -0.00106 -0.00106 1.92268 A6 1.57231 0.00029 0.00001 0.00010 0.00011 1.57242 A7 1.57012 0.00019 0.00001 0.00005 0.00006 1.57018 A8 1.92691 -0.00021 0.00000 -0.00133 -0.00133 1.92558 A9 1.92691 -0.00021 0.00000 -0.00133 -0.00133 1.92558 A10 1.92691 -0.00021 0.00000 -0.00133 -0.00133 1.92558 A11 1.92691 -0.00021 0.00000 -0.00133 -0.00133 1.92558 A12 2.11080 0.00054 -0.00002 0.00402 0.00400 2.11481 A13 1.57038 -0.00024 -0.00001 -0.00008 -0.00009 1.57029 A14 1.57038 -0.00024 -0.00001 -0.00008 -0.00009 1.57029 D1 1.94864 -0.00011 0.00001 -0.00126 -0.00125 1.94740 D2 -1.94864 0.00011 -0.00001 0.00126 0.00125 -1.94740 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94864 0.00011 -0.00001 0.00126 0.00125 -1.94740 D5 1.94864 -0.00011 0.00001 -0.00126 -0.00125 1.94740 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95166 -0.00018 0.00001 -0.00161 -0.00160 1.95006 D9 -1.95166 0.00018 -0.00001 0.00161 0.00160 -1.95006 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95166 0.00018 -0.00001 0.00161 0.00160 -1.95006 D12 1.95166 -0.00018 0.00001 -0.00161 -0.00160 1.95006 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.008307 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-5.206527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.188017 2 13 0 0.000000 0.000000 -1.063249 3 17 0 0.000000 1.826471 3.208706 4 17 0 0.000000 -1.826471 3.208706 5 17 0 -1.626453 0.000000 0.564205 6 17 0 1.626453 0.000000 0.564205 7 35 0 0.000000 -1.983036 -2.181326 8 35 0 0.000000 1.983036 -2.181326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251266 0.000000 3 Cl 2.092320 4.646031 0.000000 4 Cl 2.092320 4.646031 3.652943 0.000000 5 Cl 2.298285 2.300861 3.602045 3.602045 0.000000 6 Cl 2.298285 2.300861 3.602045 3.602045 3.252907 7 Br 4.798290 2.276517 6.600363 5.392305 3.757090 8 Br 4.798290 2.276517 5.392305 6.600363 3.757090 6 7 8 6 Cl 0.000000 7 Br 3.757090 0.000000 8 Br 3.757090 3.966073 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.247723 2 13 0 0.000000 0.000000 -1.003543 3 17 0 0.000000 1.826471 3.268412 4 17 0 0.000000 -1.826471 3.268412 5 17 0 -1.626453 0.000000 0.623912 6 17 0 1.626453 0.000000 0.623912 7 35 0 0.000000 -1.983036 -2.121619 8 35 0 0.000000 1.983036 -2.121619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4864072 0.2760281 0.2021612 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.1681937050 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632381 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000000000 -0.000507909 2 13 0.000000000 0.000000000 0.000057864 3 17 0.000000000 0.000047004 -0.000095168 4 17 0.000000000 -0.000047004 -0.000095168 5 17 0.000181776 0.000000000 0.000200173 6 17 -0.000181776 0.000000000 0.000200173 7 35 0.000000000 -0.000096098 0.000120017 8 35 0.000000000 0.000096098 0.000120017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507909 RMS 0.000141031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364914 RMS 0.000154340 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 6 7 8 9 10 11 DE= -7.03D-06 DEPred=-5.21D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-03 DXNew= 2.4000D+00 2.7055D-02 Trust test= 1.35D+00 RLast= 9.02D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05742 0.08882 0.10118 0.11457 0.13770 Eigenvalues --- 0.16082 0.16243 0.17083 0.17629 0.18102 Eigenvalues --- 0.18102 0.18111 0.18111 0.20049 0.20518 Eigenvalues --- 2.53044 2.59265 2.84052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.21339952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53736 -0.50209 -0.03526 Iteration 1 RMS(Cart)= 0.00351548 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 2.47D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95391 -0.00001 -0.00010 0.00019 0.00009 3.95400 R2 3.95391 -0.00001 -0.00010 0.00019 0.00009 3.95400 R3 4.34313 -0.00036 0.00032 -0.00192 -0.00160 4.34153 R4 4.34313 -0.00036 0.00032 -0.00192 -0.00160 4.34153 R5 4.34800 -0.00012 0.00038 -0.00178 -0.00140 4.34660 R6 4.34800 -0.00012 0.00038 -0.00178 -0.00140 4.34660 R7 4.30199 0.00002 -0.00172 0.00140 -0.00033 4.30167 R8 4.30199 0.00002 -0.00172 0.00140 -0.00033 4.30167 A1 2.12240 0.00021 0.00199 0.00090 0.00290 2.12530 A2 1.92268 -0.00012 -0.00064 -0.00053 -0.00117 1.92151 A3 1.92268 -0.00012 -0.00064 -0.00053 -0.00117 1.92151 A4 1.92268 -0.00012 -0.00064 -0.00053 -0.00117 1.92151 A5 1.92268 -0.00012 -0.00064 -0.00053 -0.00117 1.92151 A6 1.57242 0.00028 -0.00009 0.00129 0.00120 1.57362 A7 1.57018 0.00016 -0.00012 0.00122 0.00110 1.57128 A8 1.92558 -0.00013 -0.00080 -0.00079 -0.00159 1.92400 A9 1.92558 -0.00013 -0.00080 -0.00079 -0.00159 1.92400 A10 1.92558 -0.00013 -0.00080 -0.00079 -0.00159 1.92400 A11 1.92558 -0.00013 -0.00080 -0.00079 -0.00159 1.92400 A12 2.11481 0.00032 0.00249 0.00172 0.00421 2.11902 A13 1.57029 -0.00022 0.00011 -0.00126 -0.00115 1.56914 A14 1.57029 -0.00022 0.00011 -0.00126 -0.00115 1.56914 D1 1.94740 -0.00004 -0.00082 -0.00014 -0.00096 1.94644 D2 -1.94740 0.00004 0.00082 0.00014 0.00096 -1.94644 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94740 0.00004 0.00082 0.00014 0.00096 -1.94644 D5 1.94740 -0.00004 -0.00082 -0.00014 -0.00096 1.94644 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95006 -0.00010 -0.00102 -0.00048 -0.00150 1.94856 D9 -1.95006 0.00010 0.00102 0.00048 0.00150 -1.94856 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95006 0.00010 0.00102 0.00048 0.00150 -1.94856 D12 1.95006 -0.00010 -0.00102 -0.00048 -0.00150 1.94856 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.010064 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-3.312585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.186096 2 13 0 0.000000 0.000000 -1.062184 3 17 0 0.000000 1.827991 3.204160 4 17 0 0.000000 -1.827991 3.204160 5 17 0 -1.626824 0.000000 0.563854 6 17 0 1.626824 0.000000 0.563854 7 35 0 0.000000 -1.985234 -2.176000 8 35 0 0.000000 1.985234 -2.176000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248279 0.000000 3 Cl 2.092369 4.641470 0.000000 4 Cl 2.092369 4.641470 3.655982 0.000000 5 Cl 2.297439 2.300121 3.599906 3.599906 0.000000 6 Cl 2.297439 2.300121 3.599906 3.599906 3.253648 7 Br 4.792602 2.276344 6.594453 5.382457 3.754266 8 Br 4.792602 2.276344 5.382457 6.594453 3.754266 6 7 8 6 Cl 0.000000 7 Br 3.754266 0.000000 8 Br 3.754266 3.970469 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.244612 2 13 0 0.000000 0.000000 -1.003668 3 17 0 0.000000 1.827991 3.262676 4 17 0 0.000000 -1.827991 3.262676 5 17 0 -1.626824 0.000000 0.622370 6 17 0 1.626824 0.000000 0.622370 7 35 0 0.000000 -1.985234 -2.117484 8 35 0 0.000000 1.985234 -2.117484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4855429 0.2769051 0.2024947 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4960237029 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632790 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 -0.000384362 2 13 0.000000000 0.000000000 0.000020534 3 17 0.000000000 -0.000007330 -0.000008947 4 17 0.000000000 0.000007330 -0.000008947 5 17 0.000062203 0.000000000 0.000200860 6 17 -0.000062203 0.000000000 0.000200860 7 35 0.000000000 -0.000074973 -0.000009999 8 35 0.000000000 0.000074973 -0.000009999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384362 RMS 0.000101713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218423 RMS 0.000069522 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 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-3.31D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 2.4000D+00 2.4904D-02 Trust test= 1.23D+00 RLast= 8.30D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05960 0.08833 0.08882 0.10118 0.13803 Eigenvalues --- 0.14512 0.16084 0.17083 0.17413 0.18105 Eigenvalues --- 0.18105 0.18117 0.18117 0.20052 0.20561 Eigenvalues --- 2.52579 2.59301 2.84052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.45484451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57007 -0.87360 0.25200 0.05153 Iteration 1 RMS(Cart)= 0.00120303 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95400 -0.00001 0.00012 -0.00010 0.00001 3.95402 R2 3.95400 -0.00001 0.00012 -0.00010 0.00001 3.95402 R3 4.34153 -0.00022 -0.00129 0.00001 -0.00128 4.34025 R4 4.34153 -0.00022 -0.00129 0.00001 -0.00128 4.34025 R5 4.34660 0.00003 -0.00121 0.00011 -0.00111 4.34549 R6 4.34660 0.00003 -0.00121 0.00011 -0.00111 4.34549 R7 4.30167 0.00007 0.00056 0.00000 0.00056 4.30223 R8 4.30167 0.00007 0.00056 0.00000 0.00056 4.30223 A1 2.12530 0.00001 0.00026 -0.00007 0.00019 2.12549 A2 1.92151 -0.00003 -0.00025 0.00001 -0.00024 1.92127 A3 1.92151 -0.00003 -0.00025 0.00001 -0.00024 1.92127 A4 1.92151 -0.00003 -0.00025 0.00001 -0.00024 1.92127 A5 1.92151 -0.00003 -0.00025 0.00001 -0.00024 1.92127 A6 1.57362 0.00015 0.00087 0.00007 0.00095 1.57456 A7 1.57128 0.00004 0.00084 0.00003 0.00086 1.57214 A8 1.92400 -0.00003 -0.00038 -0.00003 -0.00041 1.92359 A9 1.92400 -0.00003 -0.00038 -0.00003 -0.00041 1.92359 A10 1.92400 -0.00003 -0.00038 -0.00003 -0.00041 1.92359 A11 1.92400 -0.00003 -0.00038 -0.00003 -0.00041 1.92359 A12 2.11902 0.00006 0.00068 0.00006 0.00075 2.11977 A13 1.56914 -0.00010 -0.00085 -0.00005 -0.00091 1.56824 A14 1.56914 -0.00010 -0.00085 -0.00005 -0.00091 1.56824 D1 1.94644 0.00002 0.00005 0.00004 0.00008 1.94652 D2 -1.94644 -0.00002 -0.00005 -0.00004 -0.00008 -1.94652 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94644 -0.00002 -0.00005 -0.00004 -0.00008 -1.94652 D5 1.94644 0.00002 0.00005 0.00004 0.00008 1.94652 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94856 -0.00002 -0.00013 -0.00002 -0.00015 1.94840 D9 -1.94856 0.00002 0.00013 0.00002 0.00015 -1.94840 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94856 0.00002 0.00013 0.00002 0.00015 -1.94840 D12 1.94856 -0.00002 -0.00013 -0.00002 -0.00015 1.94840 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-4.937896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.184791 2 13 0 0.000000 0.000000 -1.061125 3 17 0 0.000000 1.828095 3.202684 4 17 0 0.000000 -1.828095 3.202684 5 17 0 -1.627113 0.000000 0.563796 6 17 0 1.627113 0.000000 0.563796 7 35 0 0.000000 -1.985911 -2.174343 8 35 0 0.000000 1.985911 -2.174343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245917 0.000000 3 Cl 2.092375 4.639181 0.000000 4 Cl 2.092375 4.639181 3.656189 0.000000 5 Cl 2.296763 2.299536 3.599049 3.599049 0.000000 6 Cl 2.296763 2.299536 3.599049 3.599049 3.254226 7 Br 4.790187 2.276641 6.592348 5.379342 3.753498 8 Br 4.790187 2.276641 5.379342 6.592348 3.753498 6 7 8 6 Cl 0.000000 7 Br 3.753498 0.000000 8 Br 3.753498 3.971822 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242938 2 13 0 0.000000 0.000000 -1.002979 3 17 0 0.000000 1.828095 3.260830 4 17 0 0.000000 -1.828095 3.260830 5 17 0 -1.627113 0.000000 0.621943 6 17 0 1.627113 0.000000 0.621943 7 35 0 0.000000 -1.985911 -2.116196 8 35 0 0.000000 1.985911 -2.116196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853022 0.2771953 0.2026186 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6618728278 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\AL2CL2BR2_3RD_ISO_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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632844 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 -0.000199496 2 13 0.000000000 0.000000000 -0.000196000 3 17 0.000000000 -0.000001933 0.000006917 4 17 0.000000000 0.000001933 0.000006917 5 17 -0.000001635 0.000000000 0.000189028 6 17 0.000001635 0.000000000 0.000189028 7 35 0.000000000 -0.000000823 0.000001803 8 35 0.000000000 0.000000823 0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199496 RMS 0.000079003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119806 RMS 0.000043244 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 6 7 8 9 10 11 12 13 DE= -5.43D-07 DEPred=-4.94D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.35D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05866 0.08565 0.08882 0.10118 0.13610 Eigenvalues --- 0.14276 0.16080 0.17083 0.17409 0.18111 Eigenvalues --- 0.18111 0.18125 0.18125 0.20047 0.20675 Eigenvalues --- 2.47267 2.59329 2.84052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.13677698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20192 -0.29950 0.15075 -0.04477 -0.00840 Iteration 1 RMS(Cart)= 0.00004877 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95402 0.00000 -0.00002 0.00003 0.00001 3.95403 R2 3.95402 0.00000 -0.00002 0.00003 0.00001 3.95403 R3 4.34025 -0.00012 -0.00004 -0.00005 -0.00009 4.34016 R4 4.34025 -0.00012 -0.00004 -0.00005 -0.00009 4.34016 R5 4.34549 0.00012 -0.00002 0.00005 0.00003 4.34552 R6 4.34549 0.00012 -0.00002 0.00005 0.00003 4.34552 R7 4.30223 0.00000 0.00001 -0.00001 0.00000 4.30223 R8 4.30223 0.00000 0.00001 -0.00001 0.00000 4.30223 A1 2.12549 -0.00001 -0.00001 -0.00005 -0.00005 2.12543 A2 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A3 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A4 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A5 1.92127 -0.00001 -0.00001 0.00001 0.00001 1.92128 A6 1.57456 0.00005 0.00004 0.00002 0.00006 1.57462 A7 1.57214 -0.00006 0.00003 -0.00003 0.00001 1.57215 A8 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92357 A9 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92357 A10 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92357 A11 1.92359 0.00001 -0.00002 -0.00001 -0.00003 1.92357 A12 2.11977 0.00000 0.00003 0.00004 0.00007 2.11984 A13 1.56824 0.00000 -0.00004 0.00001 -0.00003 1.56821 A14 1.56824 0.00000 -0.00004 0.00001 -0.00003 1.56821 D1 1.94652 0.00001 0.00001 0.00002 0.00003 1.94655 D2 -1.94652 -0.00001 -0.00001 -0.00002 -0.00003 -1.94655 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94652 -0.00001 -0.00001 -0.00002 -0.00003 -1.94655 D5 1.94652 0.00001 0.00001 0.00002 0.00003 1.94655 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94840 -0.00001 -0.00001 -0.00002 -0.00003 1.94837 D9 -1.94840 0.00001 0.00001 0.00002 0.00003 -1.94837 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94840 0.00001 0.00001 0.00002 0.00003 -1.94837 D12 1.94840 -0.00001 -0.00001 -0.00002 -0.00003 1.94837 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.401356D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0924 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0924 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2968 -DE/DX = -0.0001 ! ! R4 R(1,6) 2.2968 -DE/DX = -0.0001 ! ! R5 R(2,5) 2.2995 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.2995 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.2766 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7814 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0807 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.0807 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0807 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0807 -DE/DX = 0.0 ! ! A6 A(5,1,6) 90.2158 -DE/DX = 0.0001 ! ! A7 A(5,2,6) 90.0772 -DE/DX = -0.0001 ! ! A8 A(5,2,7) 110.2138 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.2138 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.2138 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.2138 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.4537 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8535 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8535 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.5273 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -111.5273 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.5273 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 111.5273 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 111.6353 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -111.6353 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -111.6353 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.6353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.184791 2 13 0 0.000000 0.000000 -1.061125 3 17 0 0.000000 1.828095 3.202684 4 17 0 0.000000 -1.828095 3.202684 5 17 0 -1.627113 0.000000 0.563796 6 17 0 1.627113 0.000000 0.563796 7 35 0 0.000000 -1.985911 -2.174343 8 35 0 0.000000 1.985911 -2.174343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245917 0.000000 3 Cl 2.092375 4.639181 0.000000 4 Cl 2.092375 4.639181 3.656189 0.000000 5 Cl 2.296763 2.299536 3.599049 3.599049 0.000000 6 Cl 2.296763 2.299536 3.599049 3.599049 3.254226 7 Br 4.790187 2.276641 6.592348 5.379342 3.753498 8 Br 4.790187 2.276641 5.379342 6.592348 3.753498 6 7 8 6 Cl 0.000000 7 Br 3.753498 0.000000 8 Br 3.753498 3.971822 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242938 2 13 0 0.000000 0.000000 -1.002979 3 17 0 0.000000 1.828095 3.260830 4 17 0 0.000000 -1.828095 3.260830 5 17 0 -1.627113 0.000000 0.621943 6 17 0 1.627113 0.000000 0.621943 7 35 0 0.000000 -1.985911 -2.116196 8 35 0 0.000000 1.985911 -2.116196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853022 0.2771953 0.2026186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53694-101.53694 -56.16350 Alpha occ. eigenvalues -- -56.16323 -9.52747 -9.52741 -9.47070 -9.47069 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23033 -7.23031 -7.22568 -7.22565 Alpha occ. eigenvalues -- -7.22546 -7.22544 -4.25243 -4.24998 -2.80618 Alpha occ. eigenvalues -- -2.80545 -2.80423 -2.80408 -2.80328 -2.80137 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84043 -0.83120 -0.78515 Alpha occ. eigenvalues -- -0.77546 -0.51172 -0.50781 -0.46388 -0.43368 Alpha occ. eigenvalues -- -0.43037 -0.41226 -0.40206 -0.40134 -0.39705 Alpha occ. eigenvalues -- -0.36810 -0.35854 -0.35697 -0.34665 -0.34009 Alpha occ. eigenvalues -- -0.33060 -0.32864 -0.31886 -0.31292 Alpha virt. eigenvalues -- -0.06620 -0.04469 -0.03244 0.01261 0.02144 Alpha virt. eigenvalues -- 0.02843 0.02960 0.05097 0.08385 0.11549 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14971 0.17045 0.18287 Alpha virt. eigenvalues -- 0.19591 0.27892 0.32439 0.32599 0.33279 Alpha virt. eigenvalues -- 0.34207 0.36341 0.36672 0.37529 0.37807 Alpha virt. eigenvalues -- 0.41414 0.43043 0.43268 0.47037 0.48973 Alpha virt. eigenvalues -- 0.51587 0.51786 0.52023 0.53837 0.54734 Alpha virt. eigenvalues -- 0.54961 0.55371 0.55526 0.57971 0.60420 Alpha virt. eigenvalues -- 0.62342 0.62491 0.63270 0.64094 0.65916 Alpha virt. eigenvalues -- 0.66316 0.69516 0.75098 0.79511 0.80660 Alpha virt. eigenvalues -- 0.81890 0.82510 0.84969 0.85092 0.85141 Alpha virt. eigenvalues -- 0.85256 0.85668 0.89876 0.92645 0.96393 Alpha virt. eigenvalues -- 0.98008 1.01091 1.05225 1.06994 1.09213 Alpha virt. eigenvalues -- 1.14474 1.24632 1.27706 19.30720 19.39552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269066 -0.045354 0.423973 0.423973 0.204122 0.204122 2 Al -0.045354 11.316581 -0.003772 -0.003772 0.194021 0.194021 3 Cl 0.423973 -0.003772 16.817029 -0.017235 -0.018314 -0.018314 4 Cl 0.423973 -0.003772 -0.017235 16.817029 -0.018314 -0.018314 5 Cl 0.204122 0.194021 -0.018314 -0.018314 16.884039 -0.050101 6 Cl 0.204122 0.194021 -0.018314 -0.018314 -0.050101 16.884039 7 Br -0.002434 0.443872 -0.000002 -0.000004 -0.018281 -0.018281 8 Br -0.002434 0.443872 -0.000004 -0.000002 -0.018281 -0.018281 7 8 1 Al -0.002434 -0.002434 2 Al 0.443872 0.443872 3 Cl -0.000002 -0.000004 4 Cl -0.000004 -0.000002 5 Cl -0.018281 -0.018281 6 Cl -0.018281 -0.018281 7 Br 6.763359 -0.017732 8 Br -0.017732 6.763359 Mulliken charges: 1 1 Al 0.524965 2 Al 0.460532 3 Cl -0.183361 4 Cl -0.183361 5 Cl -0.158891 6 Cl -0.158891 7 Br -0.150496 8 Br -0.150496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524965 2 Al 0.460532 3 Cl -0.183361 4 Cl -0.183361 5 Cl -0.158891 6 Cl -0.158891 7 Br -0.150496 8 Br -0.150496 Electronic spatial extent (au): = 3014.9498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2137 Tot= 0.2137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9050 YY= -114.6673 ZZ= -116.5861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4811 YY= -3.2812 ZZ= -5.1999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.4527 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4189 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.5719 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3092 YYYY= -1366.0365 ZZZZ= -3215.3536 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.9584 XXZZ= -587.9780 YYZZ= -778.4437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306618728278D+02 E-N=-7.244763877273D+03 KE= 2.329925071819D+03 Symmetry A1 KE= 1.231995063472D+03 Symmetry A2 KE= 9.272915429920D+01 Symmetry B1 KE= 5.012893293863D+02 Symmetry B2 KE= 5.039115246610D+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 3rd Isomer Optimisation||0,1|Al,0.,0.,2.184791273|Al,0.,0.,-1.06112 54808|Cl,0.,1.8280945987,3.2026838571|Cl,0.,-1.8280945987,3.2026838571 |Cl,-1.6271127856,0.,0.5637960348|Cl,1.6271127856,0.,0.5637960348|Br,0 .,-1.9859109614,-2.1743430881|Br,0.,1.9859109614,-2.1743430881||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-2352.4163284|RMSD=9.069e-009|RMSF=7. 900e-005|Dipole=0.,0.,0.0840676|Quadrupole=6.305504,-2.4394801,-3.8660 238,0.,0.,0.|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:26:47 2014.