Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1768. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\za_strcuture1_o pti_ppp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- za structure 1 opti ppp ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 1.78743 Br 0. 0. -1.78743 Cl 2.7497 1.82971 0. Cl 2.7497 -1.82971 0. Cl -2.7497 1.82971 0. Cl -2.7497 -1.82971 0. Al -1.73338 0. 0. Al 1.73338 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4899 estimate D2E/DX2 ! ! R2 R(1,8) 2.4899 estimate D2E/DX2 ! ! R3 R(2,7) 2.4899 estimate D2E/DX2 ! ! R4 R(2,8) 2.4899 estimate D2E/DX2 ! ! R5 R(3,8) 2.093 estimate D2E/DX2 ! ! R6 R(4,8) 2.093 estimate D2E/DX2 ! ! R7 R(5,7) 2.093 estimate D2E/DX2 ! ! R8 R(6,7) 2.093 estimate D2E/DX2 ! ! A1 A(7,1,8) 88.2408 estimate D2E/DX2 ! ! A2 A(7,2,8) 88.2408 estimate D2E/DX2 ! ! A3 A(1,7,2) 91.7592 estimate D2E/DX2 ! ! A4 A(1,7,5) 109.7577 estimate D2E/DX2 ! ! A5 A(1,7,6) 109.7577 estimate D2E/DX2 ! ! A6 A(2,7,5) 109.7577 estimate D2E/DX2 ! ! A7 A(2,7,6) 109.7577 estimate D2E/DX2 ! ! A8 A(5,7,6) 121.8994 estimate D2E/DX2 ! ! A9 A(1,8,2) 91.7592 estimate D2E/DX2 ! ! A10 A(1,8,3) 109.7577 estimate D2E/DX2 ! ! A11 A(1,8,4) 109.7577 estimate D2E/DX2 ! ! A12 A(2,8,3) 109.7577 estimate D2E/DX2 ! ! A13 A(2,8,4) 109.7577 estimate D2E/DX2 ! ! A14 A(3,8,4) 121.8994 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,5) -111.7397 estimate D2E/DX2 ! ! D3 D(8,1,7,6) 111.7397 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,3) 111.7397 estimate D2E/DX2 ! ! D6 D(7,1,8,4) -111.7397 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,5) 111.7397 estimate D2E/DX2 ! ! D9 D(8,2,7,6) -111.7397 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,3) -111.7397 estimate D2E/DX2 ! ! D12 D(7,2,8,4) 111.7397 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 35 0 0.000000 0.000000 1.787432 2 35 0 0.000000 0.000000 -1.787432 3 17 0 2.749701 1.829707 0.000000 4 17 0 2.749701 -1.829707 0.000000 5 17 0 -2.749701 1.829707 0.000000 6 17 0 -2.749701 -1.829707 0.000000 7 13 0 -1.733376 0.000000 0.000000 8 13 0 1.733376 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.574864 0.000000 3 Cl 3.755476 3.755476 0.000000 4 Cl 3.755476 3.755476 3.659414 0.000000 5 Cl 3.755476 3.755476 5.499402 6.605659 0.000000 6 Cl 3.755476 3.755476 6.605659 5.499402 3.659414 7 Al 2.489881 2.489881 4.842087 4.842087 2.093023 8 Al 2.489881 2.489881 2.093023 2.093023 4.842087 6 7 8 6 Cl 0.000000 7 Al 2.093023 0.000000 8 Al 4.842087 3.466752 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.787432 2 35 0 0.000000 0.000000 -1.787432 3 17 0 2.749701 1.829707 0.000000 4 17 0 2.749701 -1.829707 0.000000 5 17 0 -2.749701 1.829707 0.000000 6 17 0 -2.749701 -1.829707 0.000000 7 13 0 -1.733376 0.000000 0.000000 8 13 0 1.733376 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196415 0.2993963 0.2931451 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 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 2 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 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 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 8 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1707889872 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.78D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40632432 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53738-101.53738-101.53737-101.53737 -56.15899 Alpha occ. eigenvalues -- -56.15899 -9.47118 -9.47116 -9.47113 -9.47113 Alpha occ. eigenvalues -- -7.23081 -7.23081 -7.23079 -7.23079 -7.22610 Alpha occ. eigenvalues -- -7.22610 -7.22608 -7.22607 -7.22592 -7.22590 Alpha occ. eigenvalues -- -7.22590 -7.22589 -4.24809 -4.24809 -2.80219 Alpha occ. eigenvalues -- -2.80219 -2.80137 -2.80137 -2.79919 -2.79919 Alpha occ. eigenvalues -- -0.85435 -0.84208 -0.83156 -0.83143 -0.83015 Alpha occ. eigenvalues -- -0.82340 -0.49384 -0.48444 -0.43043 -0.42566 Alpha occ. eigenvalues -- -0.41813 -0.40567 -0.40305 -0.38047 -0.37056 Alpha occ. eigenvalues -- -0.36911 -0.35836 -0.35659 -0.35471 -0.34949 Alpha occ. eigenvalues -- -0.34687 -0.34250 -0.33784 -0.33501 Alpha virt. eigenvalues -- -0.06858 -0.06235 -0.03010 0.01456 0.01648 Alpha virt. eigenvalues -- 0.02755 0.02942 0.04746 0.08954 0.11973 Alpha virt. eigenvalues -- 0.13531 0.14955 0.16269 0.17931 0.18198 Alpha virt. eigenvalues -- 0.21449 0.32017 0.32835 0.32967 0.33791 Alpha virt. eigenvalues -- 0.34033 0.34104 0.34783 0.41260 0.43206 Alpha virt. eigenvalues -- 0.43446 0.43558 0.45090 0.45498 0.46098 Alpha virt. eigenvalues -- 0.48450 0.50166 0.50685 0.53947 0.55148 Alpha virt. eigenvalues -- 0.56011 0.57320 0.59715 0.60580 0.61048 Alpha virt. eigenvalues -- 0.61889 0.62550 0.62909 0.64013 0.67454 Alpha virt. eigenvalues -- 0.68194 0.68419 0.79560 0.84940 0.84996 Alpha virt. eigenvalues -- 0.85075 0.85215 0.85300 0.85402 0.85556 Alpha virt. eigenvalues -- 0.86536 0.89361 0.90312 0.91701 0.92652 Alpha virt. eigenvalues -- 0.94991 0.95407 0.98982 1.01967 1.20522 Alpha virt. eigenvalues -- 1.21307 1.27163 1.27700 19.05509 19.81322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.816448 -0.047160 -0.017878 -0.017878 -0.017878 -0.017878 2 Br -0.047160 6.816448 -0.017878 -0.017878 -0.017878 -0.017878 3 Cl -0.017878 -0.017878 16.827773 -0.017185 0.000048 -0.000001 4 Cl -0.017878 -0.017878 -0.017185 16.827773 -0.000001 0.000048 5 Cl -0.017878 -0.017878 0.000048 -0.000001 16.827773 -0.017185 6 Cl -0.017878 -0.017878 -0.000001 0.000048 -0.017185 16.827773 7 Al 0.213303 0.213303 -0.004211 -0.004211 0.412378 0.412378 8 Al 0.213303 0.213303 0.412378 0.412378 -0.004211 -0.004211 7 8 1 Br 0.213303 0.213303 2 Br 0.213303 0.213303 3 Cl -0.004211 0.412378 4 Cl -0.004211 0.412378 5 Cl 0.412378 -0.004211 6 Cl 0.412378 -0.004211 7 Al 11.303495 -0.036912 8 Al -0.036912 11.303495 Mulliken charges: 1 1 Br -0.124383 2 Br -0.124383 3 Cl -0.183046 4 Cl -0.183046 5 Cl -0.183046 6 Cl -0.183046 7 Al 0.490475 8 Al 0.490475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.124383 2 Br -0.124383 3 Cl -0.183046 4 Cl -0.183046 5 Cl -0.183046 6 Cl -0.183046 7 Al 0.490475 8 Al 0.490475 Electronic spatial extent (au): = 3335.9908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6215 YY= -114.1628 ZZ= -104.2014 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2929 YY= -2.8342 ZZ= 7.1271 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2985.9645 YYYY= -1155.7617 ZZZZ= -709.2057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -709.5398 XXZZ= -579.6506 YYZZ= -317.7312 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.501707889872D+02 E-N=-7.085018914435D+03 KE= 2.329847774635D+03 Symmetry AG KE= 6.165043994999D+02 Symmetry B1G KE= 4.348497282099D+02 Symmetry B2G KE= 6.651120560315D+01 Symmetry B3G KE= 4.698295502217D+01 Symmetry AU KE= 4.561535132470D+01 Symmetry B1U KE= 6.739555321235D+01 Symmetry B2U KE= 4.361647961979D+02 Symmetry B3U KE= 6.158237855651D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000106179 2 35 0.000000000 0.000000000 0.000106179 3 17 0.000135280 0.000085669 0.000000000 4 17 0.000135280 -0.000085669 0.000000000 5 17 -0.000135280 0.000085669 0.000000000 6 17 -0.000135280 -0.000085669 0.000000000 7 13 0.000294783 0.000000000 0.000000000 8 13 -0.000294783 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294783 RMS 0.000111598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147034 RMS 0.000075372 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07248 0.07248 0.08638 0.08725 Eigenvalues --- 0.09865 0.13904 0.13904 0.13904 0.13904 Eigenvalues --- 0.16019 0.16487 0.17363 0.25000 0.25797 Eigenvalues --- 0.25797 0.25797 0.25797 RFO step: Lambda=-9.68383677D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055890 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70519 -0.00005 0.00000 -0.00064 -0.00064 4.70455 R2 4.70519 -0.00005 0.00000 -0.00064 -0.00064 4.70455 R3 4.70519 -0.00005 0.00000 -0.00064 -0.00064 4.70455 R4 4.70519 -0.00005 0.00000 -0.00064 -0.00064 4.70455 R5 3.95524 0.00014 0.00000 0.00054 0.00054 3.95578 R6 3.95524 0.00014 0.00000 0.00054 0.00054 3.95578 R7 3.95524 0.00014 0.00000 0.00054 0.00054 3.95578 R8 3.95524 0.00014 0.00000 0.00054 0.00054 3.95578 A1 1.54009 0.00006 0.00000 0.00016 0.00016 1.54025 A2 1.54009 0.00006 0.00000 0.00016 0.00016 1.54025 A3 1.60150 -0.00006 0.00000 -0.00016 -0.00016 1.60134 A4 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A5 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A6 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A7 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A8 2.12755 -0.00015 0.00000 -0.00083 -0.00083 2.12672 A9 1.60150 -0.00006 0.00000 -0.00016 -0.00016 1.60134 A10 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A11 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A12 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A13 1.91563 0.00006 0.00000 0.00030 0.00030 1.91593 A14 2.12755 -0.00015 0.00000 -0.00083 -0.00083 2.12672 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95023 -0.00005 0.00000 -0.00031 -0.00031 -1.95053 D3 1.95023 0.00005 0.00000 0.00031 0.00031 1.95053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95023 0.00005 0.00000 0.00031 0.00031 1.95053 D6 -1.95023 -0.00005 0.00000 -0.00031 -0.00031 -1.95053 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95023 0.00005 0.00000 0.00031 0.00031 1.95053 D9 -1.95023 -0.00005 0.00000 -0.00031 -0.00031 -1.95053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95023 -0.00005 0.00000 -0.00031 -0.00031 -1.95053 D12 1.95023 0.00005 0.00000 0.00031 0.00031 1.95053 Item Value Threshold Converged? Maximum Force 0.000147 0.000015 NO RMS Force 0.000075 0.000010 NO Maximum Displacement 0.001510 0.000060 NO RMS Displacement 0.000559 0.000040 NO Predicted change in Energy=-4.841959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.787052 2 35 0 0.000000 0.000000 -1.787052 3 17 0 2.750500 1.829539 0.000000 4 17 0 2.750500 -1.829539 0.000000 5 17 0 -2.750500 1.829539 0.000000 6 17 0 -2.750500 -1.829539 0.000000 7 13 0 -1.733280 0.000000 0.000000 8 13 0 1.733280 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.574104 0.000000 3 Cl 3.755798 3.755798 0.000000 4 Cl 3.755798 3.755798 3.659079 0.000000 5 Cl 3.755798 3.755798 5.501000 6.606804 0.000000 6 Cl 3.755798 3.755798 6.606804 5.501000 3.659079 7 Al 2.489541 2.489541 4.842675 4.842675 2.093311 8 Al 2.489541 2.489541 2.093311 2.093311 4.842675 6 7 8 6 Cl 0.000000 7 Al 2.093311 0.000000 8 Al 4.842675 3.466560 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.787052 2 35 0 0.000000 0.000000 -1.787052 3 17 0 2.750500 1.829539 0.000000 4 17 0 2.750500 -1.829539 0.000000 5 17 0 -2.750500 1.829539 0.000000 6 17 0 -2.750500 -1.829539 0.000000 7 13 0 -1.733280 0.000000 0.000000 8 13 0 1.733280 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198020 0.2993057 0.2930801 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1137528994 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.78D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\za_strcuture1_opti_ppp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632506 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000039821 2 35 0.000000000 0.000000000 0.000039821 3 17 0.000071657 0.000016952 0.000000000 4 17 0.000071657 -0.000016952 0.000000000 5 17 -0.000071657 0.000016952 0.000000000 6 17 -0.000071657 -0.000016952 0.000000000 7 13 0.000136300 0.000000000 0.000000000 8 13 -0.000136300 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136300 RMS 0.000050833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104211 RMS 0.000042274 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.43D-07 DEPred=-4.84D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.40D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.06259 0.07248 0.08639 0.08725 Eigenvalues --- 0.09225 0.09863 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16485 0.17362 0.22241 0.25797 Eigenvalues --- 0.25797 0.25797 0.27113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.10549594D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.15040 -1.15040 Iteration 1 RMS(Cart)= 0.00098826 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.84D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70455 -0.00001 -0.00074 0.00028 -0.00046 4.70409 R2 4.70455 -0.00001 -0.00074 0.00028 -0.00046 4.70409 R3 4.70455 -0.00001 -0.00074 0.00028 -0.00046 4.70409 R4 4.70455 -0.00001 -0.00074 0.00028 -0.00046 4.70409 R5 3.95578 0.00005 0.00063 -0.00012 0.00051 3.95629 R6 3.95578 0.00005 0.00063 -0.00012 0.00051 3.95629 R7 3.95578 0.00005 0.00063 -0.00012 0.00051 3.95629 R8 3.95578 0.00005 0.00063 -0.00012 0.00051 3.95629 A1 1.54025 0.00004 0.00018 0.00001 0.00020 1.54044 A2 1.54025 0.00004 0.00018 0.00001 0.00020 1.54044 A3 1.60134 -0.00004 -0.00018 -0.00001 -0.00020 1.60115 A4 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A5 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A6 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A7 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A8 2.12672 -0.00010 -0.00095 -0.00046 -0.00141 2.12531 A9 1.60134 -0.00004 -0.00018 -0.00001 -0.00020 1.60115 A10 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A11 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A12 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A13 1.91593 0.00004 0.00034 0.00015 0.00049 1.91642 A14 2.12672 -0.00010 -0.00095 -0.00046 -0.00141 2.12531 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95053 -0.00004 -0.00035 -0.00018 -0.00054 -1.95107 D3 1.95053 0.00004 0.00035 0.00018 0.00054 1.95107 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95053 0.00004 0.00035 0.00018 0.00054 1.95107 D6 -1.95053 -0.00004 -0.00035 -0.00018 -0.00054 -1.95107 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95053 0.00004 0.00035 0.00018 0.00054 1.95107 D9 -1.95053 -0.00004 -0.00035 -0.00018 -0.00054 -1.95107 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95053 -0.00004 -0.00035 -0.00018 -0.00054 -1.95107 D12 1.95053 0.00004 0.00035 0.00018 0.00054 1.95107 Item Value Threshold Converged? Maximum Force 0.000104 0.000015 NO RMS Force 0.000042 0.000010 NO Maximum Displacement 0.002694 0.000060 NO RMS Displacement 0.000988 0.000040 NO Predicted change in Energy=-3.796322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786708 2 35 0 0.000000 0.000000 -1.786708 3 17 0 2.751926 1.829055 0.000000 4 17 0 2.751926 -1.829055 0.000000 5 17 0 -2.751926 1.829055 0.000000 6 17 0 -2.751926 -1.829055 0.000000 7 13 0 -1.733285 0.000000 0.000000 8 13 0 1.733285 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573416 0.000000 3 Cl 3.756443 3.756443 0.000000 4 Cl 3.756443 3.756443 3.658110 0.000000 5 Cl 3.756443 3.756443 5.503851 6.608642 0.000000 6 Cl 3.756443 3.756443 6.608642 5.503851 3.658110 7 Al 2.489298 2.489298 4.843817 4.843817 2.093578 8 Al 2.489298 2.489298 2.093578 2.093578 4.843817 6 7 8 6 Cl 0.000000 7 Al 2.093578 0.000000 8 Al 4.843817 3.466571 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786708 2 35 0 0.000000 0.000000 -1.786708 3 17 0 2.751926 1.829055 0.000000 4 17 0 2.751926 -1.829055 0.000000 5 17 0 -2.751926 1.829055 0.000000 6 17 0 -2.751926 -1.829055 0.000000 7 13 0 -1.733285 0.000000 0.000000 8 13 0 1.733285 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200383 0.2991550 0.2929265 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0287286186 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\za_strcuture1_opti_ppp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632547 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000003491 2 35 0.000000000 0.000000000 -0.000003491 3 17 -0.000005089 -0.000035094 0.000000000 4 17 -0.000005089 0.000035094 0.000000000 5 17 0.000005089 -0.000035094 0.000000000 6 17 0.000005089 0.000035094 0.000000000 7 13 -0.000024717 0.000000000 0.000000000 8 13 0.000024717 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035094 RMS 0.000016171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033136 RMS 0.000014651 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.15D-07 DEPred=-3.80D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05882 0.07248 0.08488 0.08640 Eigenvalues --- 0.08724 0.09858 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16481 0.17359 0.22367 0.25797 Eigenvalues --- 0.25797 0.25797 0.29631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.58228065D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64376 -1.36620 0.72244 Iteration 1 RMS(Cart)= 0.00027543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70409 0.00001 0.00017 -0.00011 0.00006 4.70415 R2 4.70409 0.00001 0.00017 -0.00011 0.00006 4.70415 R3 4.70409 0.00001 0.00017 -0.00011 0.00006 4.70415 R4 4.70409 0.00001 0.00017 -0.00011 0.00006 4.70415 R5 3.95629 -0.00003 -0.00007 -0.00007 -0.00014 3.95615 R6 3.95629 -0.00003 -0.00007 -0.00007 -0.00014 3.95615 R7 3.95629 -0.00003 -0.00007 -0.00007 -0.00014 3.95615 R8 3.95629 -0.00003 -0.00007 -0.00007 -0.00014 3.95615 A1 1.54044 0.00001 0.00001 0.00004 0.00005 1.54050 A2 1.54044 0.00001 0.00001 0.00004 0.00005 1.54050 A3 1.60115 -0.00001 -0.00001 -0.00004 -0.00005 1.60109 A4 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A5 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A6 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A7 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A8 2.12531 -0.00002 -0.00031 -0.00003 -0.00034 2.12497 A9 1.60115 -0.00001 -0.00001 -0.00004 -0.00005 1.60109 A10 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A11 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A12 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A13 1.91642 0.00001 0.00010 0.00002 0.00012 1.91654 A14 2.12531 -0.00002 -0.00031 -0.00003 -0.00034 2.12497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95107 -0.00001 -0.00012 -0.00001 -0.00013 -1.95120 D3 1.95107 0.00001 0.00012 0.00001 0.00013 1.95120 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95107 0.00001 0.00012 0.00001 0.00013 1.95120 D6 -1.95107 -0.00001 -0.00012 -0.00001 -0.00013 -1.95120 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95107 0.00001 0.00012 0.00001 0.00013 1.95120 D9 -1.95107 -0.00001 -0.00012 -0.00001 -0.00013 -1.95120 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95107 -0.00001 -0.00012 -0.00001 -0.00013 -1.95120 D12 1.95107 0.00001 0.00012 0.00001 0.00013 1.95120 Item Value Threshold Converged? Maximum Force 0.000033 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000658 0.000060 NO RMS Displacement 0.000275 0.000040 NO Predicted change in Energy=-1.452598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786683 2 35 0 0.000000 0.000000 -1.786683 3 17 0 2.752274 1.828817 0.000000 4 17 0 2.752274 -1.828817 0.000000 5 17 0 -2.752274 1.828817 0.000000 6 17 0 -2.752274 -1.828817 0.000000 7 13 0 -1.733356 0.000000 0.000000 8 13 0 1.733356 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573366 0.000000 3 Cl 3.756570 3.756570 0.000000 4 Cl 3.756570 3.756570 3.657634 0.000000 5 Cl 3.756570 3.756570 5.504547 6.608958 0.000000 6 Cl 3.756570 3.756570 6.608958 5.504547 3.657634 7 Al 2.489329 2.489329 4.844114 4.844114 2.093506 8 Al 2.489329 2.489329 2.093506 2.093506 4.844114 6 7 8 6 Cl 0.000000 7 Al 2.093506 0.000000 8 Al 4.844114 3.466711 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786683 2 35 0 0.000000 0.000000 -1.786683 3 17 0 2.752274 1.828817 0.000000 4 17 0 2.752274 -1.828817 0.000000 5 17 0 -2.752274 1.828817 0.000000 6 17 0 -2.752274 -1.828817 0.000000 7 13 0 -1.733356 0.000000 0.000000 8 13 0 1.733356 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201110 0.2991268 0.2928812 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0257887056 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\za_strcuture1_opti_ppp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000001494 2 35 0.000000000 0.000000000 0.000001494 3 17 -0.000002657 -0.000007219 0.000000000 4 17 -0.000002657 0.000007219 0.000000000 5 17 0.000002657 -0.000007219 0.000000000 6 17 0.000002657 0.000007219 0.000000000 7 13 -0.000010013 0.000000000 0.000000000 8 13 0.000010013 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010013 RMS 0.000004290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007600 RMS 0.000003229 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.25D-08 DEPred=-1.45D-08 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.67D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.06194 0.07248 0.07514 0.08640 Eigenvalues --- 0.08724 0.09857 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16480 0.17358 0.19612 0.22484 Eigenvalues --- 0.25797 0.25797 0.25797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.71452195D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30867 -0.40117 0.17540 -0.08290 Iteration 1 RMS(Cart)= 0.00004796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R2 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R3 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R4 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R5 3.95615 -0.00001 -0.00004 0.00000 -0.00004 3.95611 R6 3.95615 -0.00001 -0.00004 0.00000 -0.00004 3.95611 R7 3.95615 -0.00001 -0.00004 0.00000 -0.00004 3.95611 R8 3.95615 -0.00001 -0.00004 0.00000 -0.00004 3.95611 A1 1.54050 0.00000 0.00001 0.00002 0.00003 1.54053 A2 1.54050 0.00000 0.00001 0.00002 0.00003 1.54053 A3 1.60109 0.00000 -0.00001 -0.00002 -0.00003 1.60106 A4 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A5 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A6 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A7 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A8 2.12497 0.00000 -0.00004 0.00000 -0.00004 2.12493 A9 1.60109 0.00000 -0.00001 -0.00002 -0.00003 1.60106 A10 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A11 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A12 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A13 1.91654 0.00000 0.00002 0.00000 0.00002 1.91656 A14 2.12497 0.00000 -0.00004 0.00000 -0.00004 2.12493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95120 0.00000 -0.00002 0.00000 -0.00001 -1.95121 D3 1.95120 0.00000 0.00002 0.00000 0.00001 1.95121 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95120 0.00000 0.00002 0.00000 0.00001 1.95121 D6 -1.95120 0.00000 -0.00002 0.00000 -0.00001 -1.95121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95120 0.00000 0.00002 0.00000 0.00001 1.95121 D9 -1.95120 0.00000 -0.00002 0.00000 -0.00001 -1.95121 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95120 0.00000 -0.00002 0.00000 -0.00001 -1.95121 D12 1.95120 0.00000 0.00002 0.00000 0.00001 1.95121 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000107 0.000060 NO RMS Displacement 0.000048 0.000040 NO Predicted change in Energy=-1.127412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786665 2 35 0 0.000000 0.000000 -1.786665 3 17 0 2.752330 1.828777 0.000000 4 17 0 2.752330 -1.828777 0.000000 5 17 0 -2.752330 1.828777 0.000000 6 17 0 -2.752330 -1.828777 0.000000 7 13 0 -1.733388 0.000000 0.000000 8 13 0 1.733388 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573329 0.000000 3 Cl 3.756583 3.756583 0.000000 4 Cl 3.756583 3.756583 3.657554 0.000000 5 Cl 3.756583 3.756583 5.504660 6.609008 0.000000 6 Cl 3.756583 3.756583 6.609008 5.504660 3.657554 7 Al 2.489338 2.489338 4.844181 4.844181 2.093483 8 Al 2.489338 2.489338 2.093483 2.093483 4.844181 6 7 8 6 Cl 0.000000 7 Al 2.093483 0.000000 8 Al 4.844181 3.466775 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786665 2 35 0 0.000000 0.000000 -1.786665 3 17 0 2.752330 1.828777 0.000000 4 17 0 2.752330 -1.828777 0.000000 5 17 0 -2.752330 1.828777 0.000000 6 17 0 -2.752330 -1.828777 0.000000 7 13 0 -1.733388 0.000000 0.000000 8 13 0 1.733388 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201275 0.2991217 0.2928745 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0260823991 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\za_strcuture1_opti_ppp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000001050 2 35 0.000000000 0.000000000 0.000001050 3 17 -0.000000152 0.000000152 0.000000000 4 17 -0.000000152 -0.000000152 0.000000000 5 17 0.000000152 0.000000152 0.000000000 6 17 0.000000152 -0.000000152 0.000000000 7 13 -0.000002146 0.000000000 0.000000000 8 13 0.000002146 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002142 RMS 0.000000797 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-09 DEPred=-1.13D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.36D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.05967 0.07248 0.07368 0.08640 Eigenvalues --- 0.08724 0.09857 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.15332 0.16480 0.17358 0.24059 Eigenvalues --- 0.25797 0.25797 0.25797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.04895410D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.23727 -1.59285 0.44943 -0.17429 0.08043 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R2 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R3 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R4 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R5 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R6 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R7 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R8 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 A1 1.54053 0.00000 0.00002 0.00000 0.00002 1.54055 A2 1.54053 0.00000 0.00002 0.00000 0.00002 1.54055 A3 1.60106 0.00000 -0.00002 0.00000 -0.00002 1.60104 A4 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A7 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A8 2.12493 0.00000 0.00001 0.00000 0.00001 2.12494 A9 1.60106 0.00000 -0.00002 0.00000 -0.00002 1.60104 A10 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A11 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A12 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A13 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A14 2.12493 0.00000 0.00001 0.00000 0.00001 2.12494 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D3 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D6 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D9 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D12 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-1.794814D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(2,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(3,8) 2.0935 -DE/DX = 0.0 ! ! R6 R(4,8) 2.0935 -DE/DX = 0.0 ! ! R7 R(5,7) 2.0935 -DE/DX = 0.0 ! ! R8 R(6,7) 2.0935 -DE/DX = 0.0 ! ! A1 A(7,1,8) 88.2658 -DE/DX = 0.0 ! ! A2 A(7,2,8) 88.2658 -DE/DX = 0.0 ! ! A3 A(1,7,2) 91.7342 -DE/DX = 0.0 ! ! A4 A(1,7,5) 109.8108 -DE/DX = 0.0 ! ! A5 A(1,7,6) 109.8108 -DE/DX = 0.0 ! ! A6 A(2,7,5) 109.8108 -DE/DX = 0.0 ! ! A7 A(2,7,6) 109.8108 -DE/DX = 0.0 ! ! A8 A(5,7,6) 121.7494 -DE/DX = 0.0 ! ! A9 A(1,8,2) 91.7342 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.8108 -DE/DX = 0.0 ! ! A11 A(1,8,4) 109.8108 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.8108 -DE/DX = 0.0 ! ! A13 A(2,8,4) 109.8108 -DE/DX = 0.0 ! ! A14 A(3,8,4) 121.7494 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,5) -111.7963 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) 111.7963 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) 111.7963 -DE/DX = 0.0 ! ! D6 D(7,1,8,4) -111.7963 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,5) 111.7963 -DE/DX = 0.0 ! ! D9 D(8,2,7,6) -111.7963 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) -111.7963 -DE/DX = 0.0 ! ! D12 D(7,2,8,4) 111.7963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786665 2 35 0 0.000000 0.000000 -1.786665 3 17 0 2.752330 1.828777 0.000000 4 17 0 2.752330 -1.828777 0.000000 5 17 0 -2.752330 1.828777 0.000000 6 17 0 -2.752330 -1.828777 0.000000 7 13 0 -1.733388 0.000000 0.000000 8 13 0 1.733388 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573329 0.000000 3 Cl 3.756583 3.756583 0.000000 4 Cl 3.756583 3.756583 3.657554 0.000000 5 Cl 3.756583 3.756583 5.504660 6.609008 0.000000 6 Cl 3.756583 3.756583 6.609008 5.504660 3.657554 7 Al 2.489338 2.489338 4.844181 4.844181 2.093483 8 Al 2.489338 2.489338 2.093483 2.093483 4.844181 6 7 8 6 Cl 0.000000 7 Al 2.093483 0.000000 8 Al 4.844181 3.466775 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786665 2 35 0 0.000000 0.000000 -1.786665 3 17 0 2.752330 1.828777 0.000000 4 17 0 2.752330 -1.828777 0.000000 5 17 0 -2.752330 1.828777 0.000000 6 17 0 -2.752330 -1.828777 0.000000 7 13 0 -1.733388 0.000000 0.000000 8 13 0 1.733388 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201275 0.2991217 0.2928745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53734-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06248 -0.03017 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16250 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62890 0.64003 0.67432 Alpha virt. eigenvalues -- 0.68132 0.68426 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98986 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27167 1.27696 19.05618 19.81305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815800 -0.047310 -0.017817 -0.017817 -0.017817 -0.017817 2 Br -0.047310 6.815800 -0.017817 -0.017817 -0.017817 -0.017817 3 Cl -0.017817 -0.017817 16.828144 -0.017307 0.000047 -0.000001 4 Cl -0.017817 -0.017817 -0.017307 16.828144 -0.000001 0.000047 5 Cl -0.017817 -0.017817 0.000047 -0.000001 16.828144 -0.017307 6 Cl -0.017817 -0.017817 -0.000001 0.000047 -0.017307 16.828144 7 Al 0.213340 0.213340 -0.004220 -0.004220 0.412312 0.412312 8 Al 0.213340 0.213340 0.412312 0.412312 -0.004220 -0.004220 7 8 1 Br 0.213340 0.213340 2 Br 0.213340 0.213340 3 Cl -0.004220 0.412312 4 Cl -0.004220 0.412312 5 Cl 0.412312 -0.004220 6 Cl 0.412312 -0.004220 7 Al 11.303479 -0.036927 8 Al -0.036927 11.303479 Mulliken charges: 1 1 Br -0.123903 2 Br -0.123903 3 Cl -0.183341 4 Cl -0.183341 5 Cl -0.183341 6 Cl -0.183341 7 Al 0.490584 8 Al 0.490584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123903 2 Br -0.123903 3 Cl -0.183341 4 Cl -0.183341 5 Cl -0.183341 6 Cl -0.183341 7 Al 0.490584 8 Al 0.490584 Electronic spatial extent (au): = 3338.6022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7098 YY= -114.1697 ZZ= -104.1845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3552 YY= -2.8150 ZZ= 7.1702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3688 YYYY= -1154.9646 ZZZZ= -708.5892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2040 XXZZ= -580.3418 YYZZ= -317.4722 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500260823991D+02 E-N=-7.084727241900D+03 KE= 2.329846188300D+03 Symmetry AG KE= 6.165032546191D+02 Symmetry B1G KE= 4.348497377355D+02 Symmetry B2G KE= 6.651084242985D+01 Symmetry B3G KE= 4.698314986929D+01 Symmetry AU KE= 4.561554578932D+01 Symmetry B1U KE= 6.739549628914D+01 Symmetry B2U KE= 4.361651653647D+02 Symmetry B3U KE= 6.158229962030D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|Gen|Al2Br2Cl4|ZA511|12-Dec- 2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid= ultrafine pseudo=read||za structure 1 opti ppp||0,1|Br,0.,0.,1.7866645 822|Br,0.,0.,-1.7866645822|Cl,2.7523300792,1.8287771074,0.|Cl,2.752330 0792,-1.8287771074,0.|Cl,-2.7523300792,1.8287771074,0.|Cl,-2.752330079 2,-1.8287771074,0.|Al,-1.733387555,0.,0.|Al,1.733387555,0.,0.||Version =EM64W-G09RevD.01|State=1-AG|HF=-2352.4063255|RMSD=5.080e-009|RMSF=6.9 53e-007|Dipole=0.,0.,0.|Quadrupole=-3.2379658,-2.0928841,5.3308499,0., 0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 18:14:54 2014.