Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4796. 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=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2C L4_OPT_3 P2.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; ------------------- SO optmisation 3 P2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.75013 -1.8294 0. Cl 2.75013 1.8294 0. Cl -2.75013 -1.8294 0. Cl -2.75013 1.8294 0. Br 0. 0. -1.78744 Br 0. 0. 1.78744 Al -1.73337 0. 0. Al 1.73337 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.093 estimate D2E/DX2 ! ! R2 R(2,8) 2.093 estimate D2E/DX2 ! ! R3 R(3,7) 2.093 estimate D2E/DX2 ! ! R4 R(4,7) 2.093 estimate D2E/DX2 ! ! R5 R(5,7) 2.4899 estimate D2E/DX2 ! ! R6 R(5,8) 2.4899 estimate D2E/DX2 ! ! R7 R(6,7) 2.4899 estimate D2E/DX2 ! ! R8 R(6,8) 2.4899 estimate D2E/DX2 ! ! A1 A(7,5,8) 88.2406 estimate D2E/DX2 ! ! A2 A(7,6,8) 88.2406 estimate D2E/DX2 ! ! A3 A(3,7,4) 121.8705 estimate D2E/DX2 ! ! A4 A(3,7,5) 109.767 estimate D2E/DX2 ! ! A5 A(3,7,6) 109.767 estimate D2E/DX2 ! ! A6 A(4,7,5) 109.767 estimate D2E/DX2 ! ! A7 A(4,7,6) 109.767 estimate D2E/DX2 ! ! A8 A(5,7,6) 91.7594 estimate D2E/DX2 ! ! A9 A(1,8,2) 121.8705 estimate D2E/DX2 ! ! A10 A(1,8,5) 109.767 estimate D2E/DX2 ! ! A11 A(1,8,6) 109.767 estimate D2E/DX2 ! ! A12 A(2,8,5) 109.767 estimate D2E/DX2 ! ! A13 A(2,8,6) 109.767 estimate D2E/DX2 ! ! A14 A(5,8,6) 91.7594 estimate D2E/DX2 ! ! D1 D(8,5,7,3) -111.7514 estimate D2E/DX2 ! ! D2 D(8,5,7,4) 111.7514 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 0.0 estimate D2E/DX2 ! ! D4 D(7,5,8,1) 111.7514 estimate D2E/DX2 ! ! D5 D(7,5,8,2) -111.7514 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.0 estimate D2E/DX2 ! ! D7 D(8,6,7,3) 111.7514 estimate D2E/DX2 ! ! D8 D(8,6,7,4) -111.7514 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.0 estimate D2E/DX2 ! ! D10 D(7,6,8,1) -111.7514 estimate D2E/DX2 ! ! D11 D(7,6,8,2) 111.7514 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 0.0 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 17 0 2.750130 -1.829400 0.000000 2 17 0 2.750130 1.829400 0.000000 3 17 0 -2.750130 -1.829400 0.000000 4 17 0 -2.750130 1.829400 0.000000 5 35 0 0.000000 0.000000 -1.787436 6 35 0 0.000000 0.000000 1.787436 7 13 0 -1.733374 0.000000 0.000000 8 13 0 1.733374 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658800 0.000000 3 Cl 5.500261 6.606034 0.000000 4 Cl 6.606034 5.500261 3.658800 0.000000 5 Br 3.755642 3.755642 3.755642 3.755642 0.000000 6 Br 3.755642 3.755642 3.755642 3.755642 3.574872 7 Al 4.842367 4.842367 2.092964 2.092964 2.489882 8 Al 2.092964 2.092964 4.842367 4.842367 2.489882 6 7 8 6 Br 0.000000 7 Al 2.489882 0.000000 8 Al 2.489882 3.466748 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 17 0 2.750130 1.829400 0.000000 2 17 0 2.750130 -1.829400 0.000000 3 17 0 -2.750130 1.829400 0.000000 4 17 0 -2.750130 -1.829400 0.000000 5 35 0 0.000000 0.000000 1.787436 6 35 0 0.000000 0.000000 -1.787436 7 13 0 -1.733374 0.000000 0.000000 8 13 0 1.733374 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197242 0.2993656 0.2930886 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 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 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 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 **** 2 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 **** 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 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 **** 6 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 **** 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 750.1681826756 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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) = -2352.40632452 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 -- -101.53738-101.53737-101.53736-101.53736 -56.15899 Alpha occ. eigenvalues -- -56.15898 -9.47117 -9.47115 -9.47113 -9.47113 Alpha occ. eigenvalues -- -7.23081 -7.23080 -7.23079 -7.23078 -7.22610 Alpha occ. eigenvalues -- -7.22609 -7.22607 -7.22607 -7.22591 -7.22589 Alpha occ. eigenvalues -- -7.22589 -7.22588 -4.24809 -4.24808 -2.80219 Alpha occ. eigenvalues -- -2.80219 -2.80137 -2.80136 -2.79919 -2.79918 Alpha occ. eigenvalues -- -0.85436 -0.84208 -0.83155 -0.83143 -0.83017 Alpha occ. eigenvalues -- -0.82342 -0.49384 -0.48445 -0.43044 -0.42568 Alpha occ. eigenvalues -- -0.41813 -0.40567 -0.40307 -0.38048 -0.37056 Alpha occ. eigenvalues -- -0.36911 -0.35837 -0.35660 -0.35472 -0.34949 Alpha occ. eigenvalues -- -0.34688 -0.34248 -0.33785 -0.33501 Alpha virt. eigenvalues -- -0.06858 -0.06236 -0.03010 0.01462 0.01650 Alpha virt. eigenvalues -- 0.02757 0.02938 0.04743 0.08954 0.11974 Alpha virt. eigenvalues -- 0.13533 0.14954 0.16268 0.17931 0.18198 Alpha virt. eigenvalues -- 0.21449 0.32017 0.32834 0.32967 0.33791 Alpha virt. eigenvalues -- 0.34033 0.34104 0.34784 0.41258 0.43203 Alpha virt. eigenvalues -- 0.43445 0.43560 0.45089 0.45499 0.46104 Alpha virt. eigenvalues -- 0.48454 0.50160 0.50684 0.53947 0.55147 Alpha virt. eigenvalues -- 0.56009 0.57318 0.59713 0.60583 0.61058 Alpha virt. eigenvalues -- 0.61894 0.62555 0.62906 0.64014 0.67451 Alpha virt. eigenvalues -- 0.68185 0.68422 0.79562 0.84940 0.84997 Alpha virt. eigenvalues -- 0.85075 0.85215 0.85300 0.85402 0.85556 Alpha virt. eigenvalues -- 0.86536 0.89357 0.90308 0.91707 0.92659 Alpha virt. eigenvalues -- 0.94990 0.95406 0.98988 1.01975 1.20518 Alpha virt. eigenvalues -- 1.21305 1.27173 1.27709 19.05518 19.81300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.827723 -0.017215 0.000048 -0.000001 -0.017869 -0.017869 2 Cl -0.017215 16.827723 -0.000001 0.000048 -0.017869 -0.017869 3 Cl 0.000048 -0.000001 16.827723 -0.017215 -0.017869 -0.017869 4 Cl -0.000001 0.000048 -0.017215 16.827723 -0.017869 -0.017869 5 Br -0.017869 -0.017869 -0.017869 -0.017869 6.816417 -0.047162 6 Br -0.017869 -0.017869 -0.017869 -0.017869 -0.047162 6.816417 7 Al -0.004212 -0.004212 0.412409 0.412409 0.213295 0.213295 8 Al 0.412409 0.412409 -0.004212 -0.004212 0.213295 0.213295 7 8 1 Cl -0.004212 0.412409 2 Cl -0.004212 0.412409 3 Cl 0.412409 -0.004212 4 Cl 0.412409 -0.004212 5 Br 0.213295 0.213295 6 Br 0.213295 0.213295 7 Al 11.303535 -0.036914 8 Al -0.036914 11.303535 Mulliken charges: 1 1 Cl -0.183014 2 Cl -0.183014 3 Cl -0.183014 4 Cl -0.183014 5 Br -0.124369 6 Br -0.124369 7 Al 0.490397 8 Al 0.490397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183014 2 Cl -0.183014 3 Cl -0.183014 4 Cl -0.183014 5 Br -0.124369 6 Br -0.124369 7 Al 0.490397 8 Al 0.490397 Electronic spatial extent (au): = 3336.2961 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= -115.6321 YY= -114.1598 ZZ= -104.1999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3015 YY= -2.8292 ZZ= 7.1307 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= -2986.7635 YYYY= -1155.4423 ZZZZ= -709.1963 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -709.5852 XXZZ= -579.7721 YYZZ= -317.6722 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.501681826756D+02 E-N=-7.085014154930D+03 KE= 2.329848117910D+03 Symmetry AG KE= 6.165043645606D+02 Symmetry B1G KE= 4.348500182029D+02 Symmetry B2G KE= 6.651107098615D+01 Symmetry B3G KE= 4.698300041331D+01 Symmetry AU KE= 4.561541473018D+01 Symmetry B1U KE= 6.739544576792D+01 Symmetry B2U KE= 4.361651174941D+02 Symmetry B3U KE= 6.158236857553D+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 17 0.000131809 -0.000112850 0.000000000 2 17 0.000131809 0.000112850 0.000000000 3 17 -0.000131809 -0.000112850 0.000000000 4 17 -0.000131809 0.000112850 0.000000000 5 35 0.000000000 0.000000000 0.000112491 6 35 0.000000000 0.000000000 -0.000112491 7 13 0.000291699 0.000000000 0.000000000 8 13 -0.000291699 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291699 RMS 0.000114732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162672 RMS 0.000074443 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 --- 0.09862 0.13905 0.13905 0.13905 0.13905 Eigenvalues --- 0.16017 0.16485 0.17362 0.25000 0.25801 Eigenvalues --- 0.25801 0.25801 0.25801 RFO step: Lambda=-9.05393456D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047076 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95513 0.00016 0.00000 0.00063 0.00063 3.95576 R2 3.95513 0.00016 0.00000 0.00063 0.00063 3.95576 R3 3.95513 0.00016 0.00000 0.00063 0.00063 3.95576 R4 3.95513 0.00016 0.00000 0.00063 0.00063 3.95576 R5 4.70520 -0.00005 0.00000 -0.00069 -0.00069 4.70450 R6 4.70520 -0.00005 0.00000 -0.00069 -0.00069 4.70450 R7 4.70520 -0.00005 0.00000 -0.00069 -0.00069 4.70450 R8 4.70520 -0.00005 0.00000 -0.00069 -0.00069 4.70450 A1 1.54009 0.00006 0.00000 0.00018 0.00018 1.54027 A2 1.54009 0.00006 0.00000 0.00018 0.00018 1.54027 A3 2.12704 -0.00012 0.00000 -0.00064 -0.00064 2.12640 A4 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A5 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A6 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A7 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A8 1.60150 -0.00006 0.00000 -0.00018 -0.00018 1.60132 A9 2.12704 -0.00012 0.00000 -0.00064 -0.00064 2.12640 A10 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A11 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A12 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A13 1.91580 0.00005 0.00000 0.00024 0.00024 1.91604 A14 1.60150 -0.00006 0.00000 -0.00018 -0.00018 1.60132 D1 -1.95043 -0.00004 0.00000 -0.00023 -0.00023 -1.95066 D2 1.95043 0.00004 0.00000 0.00023 0.00023 1.95066 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95043 0.00004 0.00000 0.00023 0.00023 1.95066 D5 -1.95043 -0.00004 0.00000 -0.00023 -0.00023 -1.95066 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95043 0.00004 0.00000 0.00023 0.00023 1.95066 D8 -1.95043 -0.00004 0.00000 -0.00023 -0.00023 -1.95066 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95043 -0.00004 0.00000 -0.00023 -0.00023 -1.95066 D11 1.95043 0.00004 0.00000 0.00023 0.00023 1.95066 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000163 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.001243 0.000060 NO RMS Displacement 0.000471 0.000040 NO Predicted change in Energy=-4.526960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.750788 -1.829366 0.000000 2 17 0 2.750788 1.829366 0.000000 3 17 0 -2.750788 -1.829366 0.000000 4 17 0 -2.750788 1.829366 0.000000 5 35 0 0.000000 0.000000 -1.787013 6 35 0 0.000000 0.000000 1.787013 7 13 0 -1.733284 0.000000 0.000000 8 13 0 1.733284 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658733 0.000000 3 Cl 5.501576 6.607092 0.000000 4 Cl 6.607092 5.501576 3.658733 0.000000 5 Br 3.755906 3.755906 3.755906 3.755906 0.000000 6 Br 3.755906 3.755906 3.755906 3.755906 3.574026 7 Al 4.842880 4.842880 2.093298 2.093298 2.489516 8 Al 2.093298 2.093298 4.842880 4.842880 2.489516 6 7 8 6 Br 0.000000 7 Al 2.489516 0.000000 8 Al 2.489516 3.466568 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 17 0 2.750788 1.829366 0.000000 2 17 0 2.750788 -1.829366 0.000000 3 17 0 -2.750788 1.829366 0.000000 4 17 0 -2.750788 -1.829366 0.000000 5 35 0 0.000000 0.000000 1.787013 6 35 0 0.000000 0.000000 -1.787013 7 13 0 -1.733284 0.000000 0.000000 8 13 0 1.733284 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198611 0.2992819 0.2930460 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 750.1081563204 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2CL4_OPT_3 P2.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) = -2352.40632518 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 17 0.000065907 -0.000027072 0.000000000 2 17 0.000065907 0.000027072 0.000000000 3 17 -0.000065907 -0.000027072 0.000000000 4 17 -0.000065907 0.000027072 0.000000000 5 35 0.000000000 0.000000000 0.000036704 6 35 0.000000000 0.000000000 -0.000036704 7 13 0.000124994 0.000000000 0.000000000 8 13 -0.000124994 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124994 RMS 0.000047543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085199 RMS 0.000037400 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= -6.64D-07 DEPred=-4.53D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.06604 0.07248 0.08639 0.08724 Eigenvalues --- 0.09861 0.10348 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16484 0.17361 0.21780 0.25801 Eigenvalues --- 0.25801 0.25801 0.26867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.51651114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87244 -0.87244 Iteration 1 RMS(Cart)= 0.00072096 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.08D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95576 0.00006 0.00055 -0.00005 0.00050 3.95626 R2 3.95576 0.00006 0.00055 -0.00005 0.00050 3.95626 R3 3.95576 0.00006 0.00055 -0.00005 0.00050 3.95626 R4 3.95576 0.00006 0.00055 -0.00005 0.00050 3.95626 R5 4.70450 -0.00001 -0.00060 0.00022 -0.00038 4.70412 R6 4.70450 -0.00001 -0.00060 0.00022 -0.00038 4.70412 R7 4.70450 -0.00001 -0.00060 0.00022 -0.00038 4.70412 R8 4.70450 -0.00001 -0.00060 0.00022 -0.00038 4.70412 A1 1.54027 0.00003 0.00016 0.00002 0.00018 1.54045 A2 1.54027 0.00003 0.00016 0.00002 0.00018 1.54045 A3 2.12640 -0.00009 -0.00056 -0.00044 -0.00099 2.12541 A4 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A5 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A6 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A7 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A8 1.60132 -0.00003 -0.00016 -0.00002 -0.00018 1.60114 A9 2.12640 -0.00009 -0.00056 -0.00044 -0.00099 2.12541 A10 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A11 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A12 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A13 1.91604 0.00003 0.00021 0.00014 0.00035 1.91639 A14 1.60132 -0.00003 -0.00016 -0.00002 -0.00018 1.60114 D1 -1.95066 -0.00003 -0.00020 -0.00017 -0.00037 -1.95103 D2 1.95066 0.00003 0.00020 0.00017 0.00037 1.95103 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95066 0.00003 0.00020 0.00017 0.00037 1.95103 D5 -1.95066 -0.00003 -0.00020 -0.00017 -0.00037 -1.95103 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95066 0.00003 0.00020 0.00017 0.00037 1.95103 D8 -1.95066 -0.00003 -0.00020 -0.00017 -0.00037 -1.95103 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95066 -0.00003 -0.00020 -0.00017 -0.00037 -1.95103 D11 1.95066 0.00003 0.00020 0.00017 0.00037 1.95103 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.001997 0.000060 NO RMS Displacement 0.000721 0.000040 NO Predicted change in Energy=-2.513066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.751845 -1.829090 0.000000 2 17 0 2.751845 1.829090 0.000000 3 17 0 -2.751845 -1.829090 0.000000 4 17 0 -2.751845 1.829090 0.000000 5 35 0 0.000000 0.000000 -1.786713 6 35 0 0.000000 0.000000 1.786713 7 13 0 -1.733303 0.000000 0.000000 8 13 0 1.733303 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658181 0.000000 3 Cl 5.503689 6.608546 0.000000 4 Cl 6.608546 5.503689 3.658181 0.000000 5 Br 3.756403 3.756403 3.756403 3.756403 0.000000 6 Br 3.756403 3.756403 3.756403 3.756403 3.573426 7 Al 4.843771 4.843771 2.093561 2.093561 2.489314 8 Al 2.093561 2.093561 4.843771 4.843771 2.489314 6 7 8 6 Br 0.000000 7 Al 2.489314 0.000000 8 Al 2.489314 3.466606 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 17 0 2.751845 1.829090 0.000000 2 17 0 2.751845 -1.829090 0.000000 3 17 0 -2.751845 1.829090 0.000000 4 17 0 -2.751845 -1.829090 0.000000 5 35 0 0.000000 0.000000 1.786713 6 35 0 0.000000 0.000000 -1.786713 7 13 0 -1.733303 0.000000 0.000000 8 13 0 1.733303 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200271 0.2991623 0.2929360 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 750.0328091214 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2CL4_OPT_3 P2.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=0.24D-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 17 0.000000015 0.000031997 0.000000000 2 17 0.000000015 -0.000031997 0.000000000 3 17 -0.000000015 0.000031997 0.000000000 4 17 -0.000000015 -0.000031997 0.000000000 5 35 0.000000000 0.000000000 -0.000002412 6 35 0.000000000 0.000000000 0.000002412 7 13 -0.000012953 0.000000000 0.000000000 8 13 0.000012953 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031997 RMS 0.000013605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029825 RMS 0.000014571 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= -2.84D-07 DEPred=-2.51D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.06135 0.07248 0.08640 0.08724 Eigenvalues --- 0.08933 0.09859 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16481 0.17359 0.22213 0.25801 Eigenvalues --- 0.25801 0.25801 0.30517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.64970961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77644 -1.42728 0.65085 Iteration 1 RMS(Cart)= 0.00031385 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.08D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95626 -0.00003 -0.00002 -0.00007 -0.00010 3.95616 R2 3.95626 -0.00003 -0.00002 -0.00007 -0.00010 3.95616 R3 3.95626 -0.00003 -0.00002 -0.00007 -0.00010 3.95616 R4 3.95626 -0.00003 -0.00002 -0.00007 -0.00010 3.95616 R5 4.70412 0.00001 0.00015 -0.00012 0.00003 4.70415 R6 4.70412 0.00001 0.00015 -0.00012 0.00003 4.70415 R7 4.70412 0.00001 0.00015 -0.00012 0.00003 4.70415 R8 4.70412 0.00001 0.00015 -0.00012 0.00003 4.70415 A1 1.54045 0.00001 0.00002 0.00004 0.00005 1.54051 A2 1.54045 0.00001 0.00002 0.00004 0.00005 1.54051 A3 2.12541 -0.00003 -0.00036 -0.00005 -0.00041 2.12500 A4 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A5 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A6 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A7 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A8 1.60114 -0.00001 -0.00002 -0.00004 -0.00005 1.60109 A9 2.12541 -0.00003 -0.00036 -0.00005 -0.00041 2.12500 A10 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A11 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A12 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A13 1.91639 0.00001 0.00012 0.00002 0.00014 1.91653 A14 1.60114 -0.00001 -0.00002 -0.00004 -0.00005 1.60109 D1 -1.95103 -0.00001 -0.00014 -0.00002 -0.00016 -1.95119 D2 1.95103 0.00001 0.00014 0.00002 0.00016 1.95119 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95103 0.00001 0.00014 0.00002 0.00016 1.95119 D5 -1.95103 -0.00001 -0.00014 -0.00002 -0.00016 -1.95119 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95103 0.00001 0.00014 0.00002 0.00016 1.95119 D8 -1.95103 -0.00001 -0.00014 -0.00002 -0.00016 -1.95119 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95103 -0.00001 -0.00014 -0.00002 -0.00016 -1.95119 D11 1.95103 0.00001 0.00014 0.00002 0.00016 1.95119 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000774 0.000060 NO RMS Displacement 0.000314 0.000040 NO Predicted change in Energy=-1.486287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.752255 -1.828837 0.000000 2 17 0 2.752255 1.828837 0.000000 3 17 0 -2.752255 -1.828837 0.000000 4 17 0 -2.752255 1.828837 0.000000 5 35 0 0.000000 0.000000 -1.786677 6 35 0 0.000000 0.000000 1.786677 7 13 0 -1.733363 0.000000 0.000000 8 13 0 1.733363 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657674 0.000000 3 Cl 5.504509 6.608949 0.000000 4 Cl 6.608949 5.504509 3.657674 0.000000 5 Br 3.756563 3.756563 3.756563 3.756563 0.000000 6 Br 3.756563 3.756563 3.756563 3.756563 3.573354 7 Al 4.844111 4.844111 2.093510 2.093510 2.489330 8 Al 2.093510 2.093510 4.844111 4.844111 2.489330 6 7 8 6 Br 0.000000 7 Al 2.489330 0.000000 8 Al 2.489330 3.466726 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 17 0 2.752255 1.828837 0.000000 2 17 0 2.752255 -1.828837 0.000000 3 17 0 -2.752255 1.828837 0.000000 4 17 0 -2.752255 -1.828837 0.000000 5 35 0 0.000000 0.000000 1.786677 6 35 0 0.000000 0.000000 -1.786677 7 13 0 -1.733363 0.000000 0.000000 8 13 0 1.733363 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201072 0.2991273 0.2928840 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 750.0249970907 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2CL4_OPT_3 P2.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=0.17D-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 17 -0.000002640 0.000009287 0.000000000 2 17 -0.000002640 -0.000009287 0.000000000 3 17 0.000002640 0.000009287 0.000000000 4 17 0.000002640 -0.000009287 0.000000000 5 35 0.000000000 0.000000000 0.000000733 6 35 0.000000000 0.000000000 -0.000000733 7 13 -0.000009601 0.000000000 0.000000000 8 13 0.000009601 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009601 RMS 0.000004823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009398 RMS 0.000003833 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= -3.78D-08 DEPred=-1.49D-08 R= 2.55D+00 Trust test= 2.55D+00 RLast= 8.65D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.06114 0.07248 0.07598 0.08640 Eigenvalues --- 0.08724 0.09857 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16480 0.17359 0.21619 0.22241 Eigenvalues --- 0.25801 0.25801 0.25801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.26032606D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36256 -0.48336 0.19053 -0.06973 Iteration 1 RMS(Cart)= 0.00006521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95616 -0.00001 -0.00005 0.00000 -0.00005 3.95611 R2 3.95616 -0.00001 -0.00005 0.00000 -0.00005 3.95611 R3 3.95616 -0.00001 -0.00005 0.00000 -0.00005 3.95611 R4 3.95616 -0.00001 -0.00005 0.00000 -0.00005 3.95611 R5 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R6 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R7 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 R8 4.70415 0.00000 0.00001 0.00001 0.00002 4.70417 A1 1.54051 0.00000 0.00001 0.00001 0.00002 1.54053 A2 1.54051 0.00000 0.00001 0.00001 0.00002 1.54053 A3 2.12500 0.00000 -0.00007 0.00000 -0.00007 2.12493 A4 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A5 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A6 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A7 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A8 1.60109 0.00000 -0.00001 -0.00001 -0.00002 1.60106 A9 2.12500 0.00000 -0.00007 0.00000 -0.00007 2.12493 A10 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A11 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A12 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A13 1.91653 0.00000 0.00003 0.00000 0.00003 1.91656 A14 1.60109 0.00000 -0.00001 -0.00001 -0.00002 1.60106 D1 -1.95119 0.00000 -0.00003 0.00000 -0.00002 -1.95121 D2 1.95119 0.00000 0.00003 0.00000 0.00002 1.95121 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95119 0.00000 0.00003 0.00000 0.00002 1.95121 D5 -1.95119 0.00000 -0.00003 0.00000 -0.00002 -1.95121 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95119 0.00000 0.00003 0.00000 0.00002 1.95121 D8 -1.95119 0.00000 -0.00003 0.00000 -0.00002 -1.95121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95119 0.00000 -0.00003 0.00000 -0.00002 -1.95121 D11 1.95119 0.00000 0.00003 0.00000 0.00002 1.95121 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000148 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-1.720079D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.752333 -1.828778 0.000000 2 17 0 2.752333 1.828778 0.000000 3 17 0 -2.752333 -1.828778 0.000000 4 17 0 -2.752333 1.828778 0.000000 5 35 0 0.000000 0.000000 -1.786662 6 35 0 0.000000 0.000000 1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657556 0.000000 3 Cl 5.504665 6.609014 0.000000 4 Cl 6.609014 5.504665 3.657556 0.000000 5 Br 3.756584 3.756584 3.756584 3.756584 0.000000 6 Br 3.756584 3.756584 3.756584 3.756584 3.573324 7 Al 4.844187 4.844187 2.093483 2.093483 2.489338 8 Al 2.093483 2.093483 4.844187 4.844187 2.489338 6 7 8 6 Br 0.000000 7 Al 2.489338 0.000000 8 Al 2.489338 3.466783 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 17 0 2.752333 1.828778 0.000000 2 17 0 2.752333 -1.828778 0.000000 3 17 0 -2.752333 1.828778 0.000000 4 17 0 -2.752333 -1.828778 0.000000 5 35 0 0.000000 0.000000 1.786662 6 35 0 0.000000 0.000000 -1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201280 0.2991211 0.2928743 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 750.0256577506 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2CL4_OPT_3 P2.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=0.87D-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 17 -0.000000202 0.000000031 0.000000000 2 17 -0.000000202 -0.000000031 0.000000000 3 17 0.000000202 0.000000031 0.000000000 4 17 0.000000202 -0.000000031 0.000000000 5 35 0.000000000 0.000000000 0.000000853 6 35 0.000000000 0.000000000 -0.000000853 7 13 -0.000001928 0.000000000 0.000000000 8 13 0.000001928 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001761 RMS 0.000000656 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= -1.84D-09 DEPred=-1.72D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.85D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.06001 0.07248 0.07486 0.08640 Eigenvalues --- 0.08724 0.09857 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16480 0.17236 0.17359 0.22550 Eigenvalues --- 0.25801 0.25801 0.25801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.26124752D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.27367 -1.72062 0.58625 -0.21648 0.07718 Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.74D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R2 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R3 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R4 3.95611 0.00000 0.00000 0.00000 0.00000 3.95611 R5 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R6 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R7 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 R8 4.70417 0.00000 0.00001 0.00000 0.00001 4.70418 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 2.12493 0.00000 0.00001 0.00000 0.00001 2.12494 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 1.60106 0.00000 -0.00002 0.00000 -0.00002 1.60104 A9 2.12493 0.00000 0.00001 0.00000 0.00001 2.12494 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 1.60106 0.00000 -0.00002 0.00000 -0.00002 1.60104 D1 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D2 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D5 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D8 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95121 0.00000 0.00001 0.00000 0.00001 -1.95121 D11 1.95121 0.00000 -0.00001 0.00000 -0.00001 1.95121 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-1.328599D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0935 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0935 -DE/DX = 0.0 ! ! R3 R(3,7) 2.0935 -DE/DX = 0.0 ! ! R4 R(4,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(5,7) 2.4893 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4893 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(7,5,8) 88.266 -DE/DX = 0.0 ! ! A2 A(7,6,8) 88.266 -DE/DX = 0.0 ! ! A3 A(3,7,4) 121.7495 -DE/DX = 0.0 ! ! A4 A(3,7,5) 109.8109 -DE/DX = 0.0 ! ! A5 A(3,7,6) 109.8109 -DE/DX = 0.0 ! ! A6 A(4,7,5) 109.8109 -DE/DX = 0.0 ! ! A7 A(4,7,6) 109.8109 -DE/DX = 0.0 ! ! A8 A(5,7,6) 91.734 -DE/DX = 0.0 ! ! A9 A(1,8,2) 121.7495 -DE/DX = 0.0 ! ! A10 A(1,8,5) 109.8109 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.8109 -DE/DX = 0.0 ! ! A12 A(2,8,5) 109.8109 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.8109 -DE/DX = 0.0 ! ! A14 A(5,8,6) 91.734 -DE/DX = 0.0 ! ! D1 D(8,5,7,3) -111.7962 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) 111.7962 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0 -DE/DX = 0.0 ! ! D4 D(7,5,8,1) 111.7962 -DE/DX = 0.0 ! ! D5 D(7,5,8,2) -111.7962 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,6,7,3) 111.7962 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) -111.7962 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) -111.7962 -DE/DX = 0.0 ! ! D11 D(7,6,8,2) 111.7962 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.752333 -1.828778 0.000000 2 17 0 2.752333 1.828778 0.000000 3 17 0 -2.752333 -1.828778 0.000000 4 17 0 -2.752333 1.828778 0.000000 5 35 0 0.000000 0.000000 -1.786662 6 35 0 0.000000 0.000000 1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657556 0.000000 3 Cl 5.504665 6.609014 0.000000 4 Cl 6.609014 5.504665 3.657556 0.000000 5 Br 3.756584 3.756584 3.756584 3.756584 0.000000 6 Br 3.756584 3.756584 3.756584 3.756584 3.573324 7 Al 4.844187 4.844187 2.093483 2.093483 2.489338 8 Al 2.093483 2.093483 4.844187 4.844187 2.489338 6 7 8 6 Br 0.000000 7 Al 2.489338 0.000000 8 Al 2.489338 3.466783 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 17 0 2.752333 1.828778 0.000000 2 17 0 2.752333 -1.828778 0.000000 3 17 0 -2.752333 1.828778 0.000000 4 17 0 -2.752333 -1.828778 0.000000 5 35 0 0.000000 0.000000 1.786662 6 35 0 0.000000 0.000000 -1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201280 0.2991211 0.2928743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -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 0.16251 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 0.68425 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 19.81306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828145 -0.017307 0.000047 -0.000001 -0.017817 -0.017817 2 Cl -0.017307 16.828145 -0.000001 0.000047 -0.017817 -0.017817 3 Cl 0.000047 -0.000001 16.828145 -0.017307 -0.017817 -0.017817 4 Cl -0.000001 0.000047 -0.017307 16.828145 -0.017817 -0.017817 5 Br -0.017817 -0.017817 -0.017817 -0.017817 6.815802 -0.047311 6 Br -0.017817 -0.017817 -0.017817 -0.017817 -0.047311 6.815802 7 Al -0.004220 -0.004220 0.412312 0.412312 0.213340 0.213340 8 Al 0.412312 0.412312 -0.004220 -0.004220 0.213340 0.213340 7 8 1 Cl -0.004220 0.412312 2 Cl -0.004220 0.412312 3 Cl 0.412312 -0.004220 4 Cl 0.412312 -0.004220 5 Br 0.213340 0.213340 6 Br 0.213340 0.213340 7 Al 11.303477 -0.036927 8 Al -0.036927 11.303477 Mulliken charges: 1 1 Cl -0.183341 2 Cl -0.183341 3 Cl -0.183341 4 Cl -0.183341 5 Br -0.123904 6 Br -0.123904 7 Al 0.490586 8 Al 0.490586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183341 2 Cl -0.183341 3 Cl -0.183341 4 Cl -0.183341 5 Br -0.123904 6 Br -0.123904 7 Al 0.490586 8 Al 0.490586 Electronic spatial extent (au): = 3338.6075 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= -4.3551 YY= -2.8150 ZZ= 7.1701 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= -2991.3755 YYYY= -1154.9658 ZZZZ= -708.5879 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2055 XXZZ= -580.3425 YYZZ= -317.4721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500256577506D+02 E-N=-7.084726390553D+03 KE= 2.329846186644D+03 Symmetry AG KE= 6.165032526889D+02 Symmetry B1G KE= 4.348497367748D+02 Symmetry B2G KE= 6.651084217578D+01 Symmetry B3G KE= 4.698315000379D+01 Symmetry AU KE= 4.561554590371D+01 Symmetry B1U KE= 6.739549714565D+01 Symmetry B2U KE= 4.361651647927D+02 Symmetry B3U KE= 6.158229971587D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|Gen|Al2Br2Cl4|SO1612|12-Dec -2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid =ultrafine pseudo=read||SO optmisation 3 P2||0,1|Cl,2.7523327443,-1.82 87782307,0.|Cl,2.7523327443,1.8287782307,0.|Cl,-2.7523327443,-1.828778 2307,0.|Cl,-2.7523327443,1.8287782307,0.|Br,0.,0.,-1.7866617704|Br,0., 0.,1.7866617704|Al,-1.7333913484,0.,0.|Al,1.7333913484,0.,0.||Version= EM64W-G09RevD.01|State=1-AG|HF=-2352.4063255|RMSD=8.730e-009|RMSF=6.14 2e-007|Dipole=0.,0.,0.|Quadrupole=-3.2379353,-2.0928886,5.3308239,0.,0 .,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 18:30:50 2014.