Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. 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 17-Oct-2014 ****************************************** %chk=H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBrom ine.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- AL2Cl4Br2_Bridging Bromine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. -1.09126 Br 0. 0. 1.09126 Al 0. -1.09117 0. Al 0. 1.09117 0. Cl -1.82939 2.3839 0. Cl 1.82939 2.3839 0. Cl -1.82939 -2.3839 0. Cl 1.82939 -2.3839 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,7) 2.24 estimate D2E/DX2 ! ! R6 R(3,8) 2.24 estimate D2E/DX2 ! ! R7 R(4,5) 2.24 estimate D2E/DX2 ! ! R8 R(4,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9955 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9955 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0045 estimate D2E/DX2 ! ! A4 A(1,3,7) 114.0826 estimate D2E/DX2 ! ! A5 A(1,3,8) 114.0826 estimate D2E/DX2 ! ! A6 A(2,3,7) 114.0826 estimate D2E/DX2 ! ! A7 A(2,3,8) 114.0826 estimate D2E/DX2 ! ! A8 A(7,3,8) 109.5067 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0045 estimate D2E/DX2 ! ! A10 A(1,4,5) 114.0826 estimate D2E/DX2 ! ! A11 A(1,4,6) 114.0826 estimate D2E/DX2 ! ! A12 A(2,4,5) 114.0826 estimate D2E/DX2 ! ! A13 A(2,4,6) 114.0826 estimate D2E/DX2 ! ! A14 A(5,4,6) 109.5067 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,3,7) 116.5509 estimate D2E/DX2 ! ! D3 D(4,1,3,8) -116.5509 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -116.5509 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 116.5509 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(4,2,3,7) -116.5509 estimate D2E/DX2 ! ! D9 D(4,2,3,8) 116.5509 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,4,5) 116.5509 estimate D2E/DX2 ! ! D12 D(3,2,4,6) -116.5509 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 -1.091258 2 35 0 0.000000 0.000000 1.091258 3 13 0 0.000000 -1.091172 0.000000 4 13 0 0.000000 1.091172 0.000000 5 17 0 -1.829390 2.383896 0.000000 6 17 0 1.829390 2.383896 0.000000 7 17 0 -1.829390 -2.383896 0.000000 8 17 0 1.829390 -2.383896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.182517 0.000000 3 Al 1.543211 1.543211 0.000000 4 Al 1.543211 1.543211 2.182344 0.000000 5 Cl 3.196947 3.196947 3.927183 2.240045 0.000000 6 Cl 3.196947 3.196947 3.927183 2.240045 3.658779 7 Cl 3.196947 3.196947 2.240045 3.927183 4.767792 8 Cl 3.196947 3.196947 2.240045 3.927183 6.009867 6 7 8 6 Cl 0.000000 7 Cl 6.009867 0.000000 8 Cl 4.767792 3.658779 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 1.091258 2 35 0 0.000000 0.000000 -1.091258 3 13 0 1.091172 0.000000 0.000000 4 13 0 -1.091172 0.000000 0.000000 5 17 0 -2.383896 1.829390 0.000000 6 17 0 -2.383896 -1.829390 0.000000 7 17 0 2.383896 1.829390 0.000000 8 17 0 2.383896 -1.829390 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7703064 0.4826386 0.3807646 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 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 0.1398310000D+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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8501995218 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= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B2U) (B3U) (AG) (B2G) (B3G) (AG) (B1G) (B3U) (B1U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B1G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B2G) (B3G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.38199165 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B3G) (B2G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (B2U) (AG) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52211-101.52210-101.52209-101.52209 -56.17574 Alpha occ. eigenvalues -- -56.17568 -9.45425 -9.45422 -9.45420 -9.45420 Alpha occ. eigenvalues -- -7.21386 -7.21386 -7.21384 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20933 -7.20933 -7.20928 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36354 -4.36200 -2.92392 Alpha occ. eigenvalues -- -2.91948 -2.91776 -2.91477 -2.88817 -2.88739 Alpha occ. eigenvalues -- -1.20068 -0.97031 -0.82438 -0.81638 -0.81300 Alpha occ. eigenvalues -- -0.80958 -0.65320 -0.64774 -0.64066 -0.58111 Alpha occ. eigenvalues -- -0.48976 -0.42549 -0.39947 -0.39306 -0.39026 Alpha occ. eigenvalues -- -0.36483 -0.34940 -0.34274 -0.33859 -0.33433 Alpha occ. eigenvalues -- -0.33231 -0.32409 -0.32165 -0.32080 Alpha virt. eigenvalues -- -0.05320 -0.00287 0.00992 0.01674 0.02199 Alpha virt. eigenvalues -- 0.03440 0.05182 0.05490 0.08802 0.08850 Alpha virt. eigenvalues -- 0.11936 0.13936 0.14079 0.19226 0.20068 Alpha virt. eigenvalues -- 0.20244 0.25118 0.27398 0.29774 0.30236 Alpha virt. eigenvalues -- 0.30524 0.35638 0.35707 0.35776 0.39148 Alpha virt. eigenvalues -- 0.41963 0.43015 0.43490 0.44374 0.46761 Alpha virt. eigenvalues -- 0.51819 0.52031 0.53744 0.54499 0.55867 Alpha virt. eigenvalues -- 0.57751 0.58765 0.60220 0.61120 0.65456 Alpha virt. eigenvalues -- 0.67138 0.69303 0.70419 0.71297 0.85290 Alpha virt. eigenvalues -- 0.86447 0.86714 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89718 0.89813 0.90135 Alpha virt. eigenvalues -- 0.91636 0.92157 0.95070 0.95727 0.97842 Alpha virt. eigenvalues -- 0.99948 1.05482 1.13788 1.15990 1.18291 Alpha virt. eigenvalues -- 1.21096 1.28568 1.29857 19.92477 20.66952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 5.286970 -0.489299 0.357633 0.357633 -0.031356 -0.031356 2 Br -0.489299 5.286970 0.357633 0.357633 -0.031356 -0.031356 3 Al 0.357633 0.357633 13.643852 -0.977997 -0.011223 -0.011223 4 Al 0.357633 0.357633 -0.977997 13.643852 0.376946 0.376946 5 Cl -0.031356 -0.031356 -0.011223 0.376946 16.967823 -0.020797 6 Cl -0.031356 -0.031356 -0.011223 0.376946 -0.020797 16.967823 7 Cl -0.031356 -0.031356 0.376946 -0.011223 0.000003 -0.000081 8 Cl -0.031356 -0.031356 0.376946 -0.011223 -0.000081 0.000003 7 8 1 Br -0.031356 -0.031356 2 Br -0.031356 -0.031356 3 Al 0.376946 0.376946 4 Al -0.011223 -0.011223 5 Cl 0.000003 -0.000081 6 Cl -0.000081 0.000003 7 Cl 16.967823 -0.020797 8 Cl -0.020797 16.967823 Mulliken charges: 1 1 Br 1.612487 2 Br 1.612487 3 Al -1.112568 4 Al -1.112568 5 Cl -0.249959 6 Cl -0.249959 7 Cl -0.249959 8 Cl -0.249959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.612487 2 Br 1.612487 3 Al -1.112568 4 Al -1.112568 5 Cl -0.249959 6 Cl -0.249959 7 Cl -0.249959 8 Cl -0.249959 Electronic spatial extent (au): = 2612.6577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4960 YY= -115.8108 ZZ= -94.7982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4610 YY= -3.7758 ZZ= 17.2368 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= -2218.9915 YYYY= -1200.2929 ZZZZ= -305.7514 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -597.0339 XXZZ= -397.3113 YYZZ= -249.7849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618501995218D+02 E-N=-7.306495035138D+03 KE= 2.335969089338D+03 Symmetry AG KE= 6.180379778794D+02 Symmetry B1G KE= 4.345508012518D+02 Symmetry B2G KE= 6.785673189858D+01 Symmetry B3G KE= 4.730650444618D+01 Symmetry AU KE= 4.553543310325D+01 Symmetry B1U KE= 6.897496129873D+01 Symmetry B2U KE= 4.365957140419D+02 Symmetry B3U KE= 6.171109654185D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -1.666627294 2 35 0.000000000 0.000000000 1.666627294 3 13 0.000000000 -1.409212485 0.000000000 4 13 0.000000000 1.409212485 0.000000000 5 17 0.020313566 -0.014976063 0.000000000 6 17 -0.020313566 -0.014976063 0.000000000 7 17 0.020313566 0.014976063 0.000000000 8 17 -0.020313566 0.014976063 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.666627294 RMS 0.630132275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076887929 RMS 0.372421412 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16371 0.17086 0.17086 0.17086 Eigenvalues --- 0.17086 0.19033 0.19033 0.19033 0.19033 Eigenvalues --- 0.19631 0.19967 0.20423 0.25000 1.06529 Eigenvalues --- 1.12439 1.32999 1.32999 RFO step: Lambda=-1.61605109D+00 EMin= 1.15743091D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04438978 RMS(Int)= 0.00049855 Iteration 2 RMS(Cart)= 0.00071602 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002060 ClnCor: largest displacement from symmetrization is 1.42D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91625 1.07689 0.00000 0.14713 0.14713 3.06338 R2 2.91625 1.07689 0.00000 0.14713 0.14713 3.06338 R3 2.91625 1.07689 0.00000 0.14713 0.14713 3.06338 R4 2.91625 1.07689 0.00000 0.14713 0.14713 3.06338 R5 4.23307 -0.02523 0.00000 -0.00568 -0.00568 4.22739 R6 4.23307 -0.02523 0.00000 -0.00568 -0.00568 4.22739 R7 4.23307 -0.02523 0.00000 -0.00568 -0.00568 4.22739 R8 4.23307 -0.02523 0.00000 -0.00568 -0.00568 4.22739 A1 1.57072 -0.12562 0.00000 -0.02721 -0.02722 1.54350 A2 1.57072 -0.12562 0.00000 -0.02721 -0.02722 1.54350 A3 1.57088 0.12562 0.00000 0.02721 0.02722 1.59809 A4 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A5 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A6 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A7 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A8 1.91125 0.00436 0.00000 0.00065 0.00059 1.91184 A9 1.57088 0.12562 0.00000 0.02721 0.02722 1.59809 A10 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A11 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A12 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A13 1.99112 -0.02945 0.00000 -0.00629 -0.00630 1.98482 A14 1.91125 0.00436 0.00000 0.00065 0.00059 1.91184 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03420 0.02326 0.00000 0.00517 0.00514 2.03934 D3 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03934 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03934 D6 2.03420 0.02326 0.00000 0.00517 0.00514 2.03934 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03934 D9 2.03420 0.02326 0.00000 0.00517 0.00514 2.03934 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03420 0.02326 0.00000 0.00517 0.00514 2.03934 D12 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03934 Item Value Threshold Converged? Maximum Force 1.076888 0.000450 NO RMS Force 0.372421 0.000300 NO Maximum Displacement 0.133319 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-5.924522D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.161807 2 35 0 0.000000 0.000000 1.161807 3 13 0 0.000000 -1.130517 0.000000 4 13 0 0.000000 1.130517 0.000000 5 17 0 -1.827311 2.420971 0.000000 6 17 0 1.827311 2.420971 0.000000 7 17 0 -1.827311 -2.420971 0.000000 8 17 0 1.827311 -2.420971 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.323615 0.000000 3 Al 1.621069 1.621069 0.000000 4 Al 1.621069 1.621069 2.261034 0.000000 5 Cl 3.248070 3.248070 3.994012 2.237038 0.000000 6 Cl 3.248070 3.248070 3.994012 2.237038 3.654623 7 Cl 3.248070 3.248070 2.237038 3.994012 4.841941 8 Cl 3.248070 3.248070 2.237038 3.994012 6.066355 6 7 8 6 Cl 0.000000 7 Cl 6.066355 0.000000 8 Cl 4.841941 3.654623 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 1.161807 2 35 0 0.000000 0.000000 -1.161807 3 13 0 1.130517 0.000000 0.000000 4 13 0 -1.130517 0.000000 0.000000 5 17 0 -2.420971 1.827311 0.000000 6 17 0 -2.420971 -1.827311 0.000000 7 17 0 2.420971 1.827311 0.000000 8 17 0 2.420971 -1.827311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430944 0.4586685 0.3727409 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1539044430 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= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.46D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.94477958 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -1.237553372 2 35 0.000000000 0.000000000 1.237553372 3 13 0.000000000 -1.057932161 0.000000000 4 13 0.000000000 1.057932161 0.000000000 5 17 0.020013162 -0.014966511 0.000000000 6 17 -0.020013162 -0.014966511 0.000000000 7 17 0.020013162 0.014966511 0.000000000 8 17 -0.020013162 0.014966511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.237553372 RMS 0.470107067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801930383 RMS 0.276887223 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05802178 RMS(Int)= 0.03200921 Iteration 2 RMS(Cart)= 0.03053155 RMS(Int)= 0.00012735 Iteration 3 RMS(Cart)= 0.00005526 RMS(Int)= 0.00012248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012248 ClnCor: largest displacement from symmetrization is 2.87D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06338 0.80193 0.29426 0.00000 0.29426 3.35764 R2 3.06338 0.80193 0.29426 0.00000 0.29426 3.35764 R3 3.06338 0.80193 0.29426 0.00000 0.29426 3.35764 R4 3.06338 0.80193 0.29426 0.00000 0.29426 3.35764 R5 4.22739 -0.02498 -0.01137 0.00000 -0.01137 4.21602 R6 4.22739 -0.02498 -0.01137 0.00000 -0.01137 4.21602 R7 4.22739 -0.02498 -0.01137 0.00000 -0.01137 4.21602 R8 4.22739 -0.02498 -0.01137 0.00000 -0.01137 4.21602 A1 1.54350 -0.08213 -0.05444 0.00000 -0.05447 1.48903 A2 1.54350 -0.08213 -0.05444 0.00000 -0.05447 1.48903 A3 1.59809 0.08213 0.05444 0.00000 0.05447 1.65256 A4 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A5 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A6 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A7 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A8 1.91184 0.00346 0.00117 0.00000 0.00081 1.91265 A9 1.59809 0.08213 0.05444 0.00000 0.05447 1.65256 A10 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A11 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A12 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A13 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A14 1.91184 0.00346 0.00117 0.00000 0.00081 1.91265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03934 0.01462 0.01028 0.00000 0.01012 2.04946 D3 -2.03934 -0.01462 -0.01028 0.00000 -0.01012 -2.04946 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03934 -0.01462 -0.01028 0.00000 -0.01012 -2.04946 D6 2.03934 0.01462 0.01028 0.00000 0.01012 2.04946 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.03934 -0.01462 -0.01028 0.00000 -0.01012 -2.04946 D9 2.03934 0.01462 0.01028 0.00000 0.01012 2.04946 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03934 0.01462 0.01028 0.00000 0.01012 2.04946 D12 -2.03934 -0.01462 -0.01028 0.00000 -0.01012 -2.04946 Item Value Threshold Converged? Maximum Force 0.801930 0.000450 NO RMS Force 0.276887 0.000300 NO Maximum Displacement 0.273762 0.001800 NO RMS Displacement 0.086979 0.001200 NO Predicted change in Energy=-6.312949D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.306676 2 35 0 0.000000 0.000000 1.306676 3 13 0 0.000000 -1.203978 0.000000 4 13 0 0.000000 1.203978 0.000000 5 17 0 -1.822918 2.490225 0.000000 6 17 0 1.822918 2.490225 0.000000 7 17 0 -1.822918 -2.490225 0.000000 8 17 0 1.822918 -2.490225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.613352 0.000000 3 Al 1.776785 1.776785 0.000000 4 Al 1.776785 1.776785 2.407956 0.000000 5 Cl 3.351366 3.351366 4.119486 2.231022 0.000000 6 Cl 3.351366 3.351366 4.119486 2.231022 3.645835 7 Cl 3.351366 3.351366 2.231022 4.119486 4.980450 8 Cl 3.351366 3.351366 2.231022 4.119486 6.172277 6 7 8 6 Cl 0.000000 7 Cl 6.172277 0.000000 8 Cl 4.980450 3.645835 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 1.306676 2 35 0 0.000000 0.000000 -1.306676 3 13 0 1.203978 0.000000 0.000000 4 13 0 -1.203978 0.000000 0.000000 5 17 0 -2.490225 1.822918 0.000000 6 17 0 -2.490225 -1.822918 0.000000 7 17 0 2.490225 1.822918 0.000000 8 17 0 2.490225 -1.822918 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882453 0.4159115 0.3583152 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8853761517 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= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B2G) (B3G) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.66965567 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.672454215 2 35 0.000000000 0.000000000 0.672454215 3 13 0.000000000 -0.596990920 0.000000000 4 13 0.000000000 0.596990920 0.000000000 5 17 0.019629975 -0.015497986 0.000000000 6 17 -0.019629975 -0.015497986 0.000000000 7 17 0.019629975 0.015497986 0.000000000 8 17 -0.019629975 0.015497986 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.672454215 RMS 0.259782582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439030379 RMS 0.151196665 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06131200 RMS(Int)= 0.10021841 Iteration 2 RMS(Cart)= 0.06427368 RMS(Int)= 0.03159661 Iteration 3 RMS(Cart)= 0.03010835 RMS(Int)= 0.00036179 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036178 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036178 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35764 0.43903 0.49486 0.00000 0.49486 3.85250 R2 3.35764 0.43903 0.49486 0.00000 0.49486 3.85250 R3 3.35764 0.43903 0.49486 0.00000 0.49486 3.85250 R4 3.35764 0.43903 0.49486 0.00000 0.49486 3.85250 R5 4.21602 -0.02497 -0.01912 0.00000 -0.01912 4.19690 R6 4.21602 -0.02497 -0.01912 0.00000 -0.01912 4.19690 R7 4.21602 -0.02497 -0.01912 0.00000 -0.01912 4.19690 R8 4.21602 -0.02497 -0.01912 0.00000 -0.01912 4.19690 A1 1.48903 -0.02819 -0.09160 0.00000 -0.09165 1.39738 A2 1.48903 -0.02819 -0.09160 0.00000 -0.09165 1.39738 A3 1.65256 0.02819 0.09160 0.00000 0.09165 1.74421 A4 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A5 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A6 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A7 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A8 1.91265 0.00335 0.00136 0.00000 0.00028 1.91293 A9 1.65256 0.02819 0.09160 0.00000 0.09165 1.74421 A10 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A11 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A12 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A13 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95062 A14 1.91265 0.00335 0.00136 0.00000 0.00028 1.91293 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04946 0.00386 0.01702 0.00000 0.01655 2.06601 D3 -2.04946 -0.00386 -0.01702 0.00000 -0.01655 -2.06601 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04946 -0.00386 -0.01702 0.00000 -0.01655 -2.06601 D6 2.04946 0.00386 0.01702 0.00000 0.01655 2.06601 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04946 -0.00386 -0.01702 0.00000 -0.01655 -2.06601 D9 2.04946 0.00386 0.01702 0.00000 0.01655 2.06601 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04946 0.00386 0.01702 0.00000 0.01655 2.06601 D12 -2.04946 -0.00386 -0.01702 0.00000 -0.01655 -2.06601 Item Value Threshold Converged? Maximum Force 0.439030 0.000450 NO RMS Force 0.151197 0.000300 NO Maximum Displacement 0.480543 0.001800 NO RMS Displacement 0.142602 0.001200 NO Predicted change in Energy=-2.594825D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.560968 2 35 0 0.000000 0.000000 1.560968 3 13 0 0.000000 -1.311294 0.000000 4 13 0 0.000000 1.311294 0.000000 5 17 0 -1.814833 2.591452 0.000000 6 17 0 1.814833 2.591452 0.000000 7 17 0 -1.814833 -2.591452 0.000000 8 17 0 1.814833 -2.591452 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.121936 0.000000 3 Al 2.038655 2.038655 0.000000 4 Al 2.038655 2.038655 2.622588 0.000000 5 Cl 3.527870 3.527870 4.304074 2.220906 0.000000 6 Cl 3.527870 3.527870 4.304074 2.220906 3.629666 7 Cl 3.527870 3.527870 2.220906 4.304074 5.182905 8 Cl 3.527870 3.527870 2.220906 4.304074 6.327478 6 7 8 6 Cl 0.000000 7 Cl 6.327478 0.000000 8 Cl 5.182905 3.629666 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 1.560968 2 35 0 0.000000 0.000000 -1.560968 3 13 0 1.311294 0.000000 0.000000 4 13 0 -1.311294 0.000000 0.000000 5 17 0 -2.591452 1.814833 0.000000 6 17 0 -2.591452 -1.814833 0.000000 7 17 0 2.591452 1.814833 0.000000 8 17 0 2.591452 -1.814833 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978803 0.3567226 0.3385361 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6276699381 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= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.59D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B3G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.20685121 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.213228197 2 35 0.000000000 0.000000000 0.213228197 3 13 0.000000000 -0.232648598 0.000000000 4 13 0.000000000 0.232648598 0.000000000 5 17 0.019211612 -0.017333696 0.000000000 6 17 -0.019211612 -0.017333696 0.000000000 7 17 0.019211612 0.017333696 0.000000000 8 17 -0.019211612 0.017333696 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232648598 RMS 0.091710923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145305126 RMS 0.050845884 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06480276 RMS(Int)= 0.10026492 Iteration 2 RMS(Cart)= 0.06251663 RMS(Int)= 0.03164721 Iteration 3 RMS(Cart)= 0.02941164 RMS(Int)= 0.00044408 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044407 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044407 ClnCor: largest displacement from symmetrization is 9.98D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85250 0.14531 0.49483 0.00000 0.49483 4.34733 R2 3.85250 0.14531 0.49483 0.00000 0.49483 4.34733 R3 3.85250 0.14531 0.49483 0.00000 0.49483 4.34733 R4 3.85250 0.14531 0.49483 0.00000 0.49483 4.34733 R5 4.19690 -0.02569 -0.01912 0.00000 -0.01912 4.17779 R6 4.19690 -0.02569 -0.01912 0.00000 -0.01912 4.17779 R7 4.19690 -0.02569 -0.01912 0.00000 -0.01912 4.17779 R8 4.19690 -0.02569 -0.01912 0.00000 -0.01912 4.17779 A1 1.39738 0.01173 -0.09165 0.00000 -0.09168 1.30570 A2 1.39738 0.01173 -0.09165 0.00000 -0.09168 1.30570 A3 1.74421 -0.01173 0.09165 0.00000 0.09168 1.83590 A4 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A5 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A6 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A7 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A8 1.91293 0.00591 0.00028 0.00000 -0.00104 1.91189 A9 1.74421 -0.01173 0.09165 0.00000 0.09168 1.83590 A10 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A11 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A12 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A13 1.95062 0.00111 -0.02153 0.00000 -0.02182 1.92880 A14 1.91293 0.00591 0.00028 0.00000 -0.00104 1.91189 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06601 -0.00469 0.01655 0.00000 0.01600 2.08201 D3 -2.06601 0.00469 -0.01655 0.00000 -0.01600 -2.08201 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06601 0.00469 -0.01655 0.00000 -0.01600 -2.08201 D6 2.06601 -0.00469 0.01655 0.00000 0.01600 2.08201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06601 0.00469 -0.01655 0.00000 -0.01600 -2.08201 D9 2.06601 -0.00469 0.01655 0.00000 0.01600 2.08201 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.06601 -0.00469 0.01655 0.00000 0.01600 2.08201 D12 -2.06601 0.00469 -0.01655 0.00000 -0.01600 -2.08201 Item Value Threshold Converged? Maximum Force 0.145305 0.000450 NO RMS Force 0.050846 0.000300 NO Maximum Displacement 0.503532 0.001800 NO RMS Displacement 0.138858 0.001200 NO Predicted change in Energy=-1.480244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.827426 2 35 0 0.000000 0.000000 1.827426 3 13 0 0.000000 -1.397448 0.000000 4 13 0 0.000000 1.397448 0.000000 5 17 0 -1.805903 2.672717 0.000000 6 17 0 1.805903 2.672717 0.000000 7 17 0 -1.805903 -2.672717 0.000000 8 17 0 1.805903 -2.672717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.654852 0.000000 3 Al 2.300510 2.300510 0.000000 4 Al 2.300510 2.300510 2.794897 0.000000 5 Cl 3.707315 3.707315 4.452812 2.210791 0.000000 6 Cl 3.707315 3.707315 4.452812 2.210791 3.611806 7 Cl 3.707315 3.707315 2.210791 4.452812 5.345434 8 Cl 3.707315 3.707315 2.210791 4.452812 6.451264 6 7 8 6 Cl 0.000000 7 Cl 6.451264 0.000000 8 Cl 5.345434 3.611806 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 1.827426 0.000000 2 35 0 0.000000 -1.827426 0.000000 3 13 0 1.397448 0.000000 0.000000 4 13 0 -1.397448 0.000000 0.000000 5 17 0 -2.672717 0.000000 -1.805903 6 17 0 -2.672717 0.000000 1.805903 7 17 0 2.672717 0.000000 -1.805903 8 17 0 2.672717 0.000000 1.805903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139794 0.3238064 0.3097323 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6758450915 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= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.69D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35778128 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.034053109 2 35 0.000000000 0.000000000 0.034053109 3 13 0.000000000 -0.099130912 0.000000000 4 13 0.000000000 0.099130912 0.000000000 5 17 0.018689429 -0.019371103 0.000000000 6 17 -0.018689429 -0.019371103 0.000000000 7 17 0.018689429 0.019371103 0.000000000 8 17 -0.018689429 0.019371103 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099130912 RMS 0.032191640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031866764 RMS 0.017357754 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66318. Iteration 1 RMS(Cart)= 0.05814148 RMS(Int)= 0.04363253 Iteration 2 RMS(Cart)= 0.03897580 RMS(Int)= 0.00024219 Iteration 3 RMS(Cart)= 0.00006886 RMS(Int)= 0.00024038 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024038 ClnCor: largest displacement from symmetrization is 2.39D-15 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34733 0.03187 0.32816 0.00000 0.32816 4.67550 R2 4.34733 0.03187 0.32816 0.00000 0.32816 4.67550 R3 4.34733 0.03187 0.32816 0.00000 0.32816 4.67550 R4 4.34733 0.03187 0.32816 0.00000 0.32816 4.67550 R5 4.17779 -0.02644 -0.01268 0.00000 -0.01268 4.16511 R6 4.17779 -0.02644 -0.01268 0.00000 -0.01268 4.16511 R7 4.17779 -0.02644 -0.01268 0.00000 -0.01268 4.16511 R8 4.17779 -0.02644 -0.01268 0.00000 -0.01268 4.16511 A1 1.30570 0.02513 -0.06080 0.00000 -0.06081 1.24489 A2 1.30570 0.02513 -0.06080 0.00000 -0.06081 1.24489 A3 1.83590 -0.02513 0.06080 0.00000 0.06081 1.89670 A4 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A5 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A6 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A7 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A8 1.91189 0.00959 -0.00069 0.00000 -0.00141 1.91048 A9 1.83590 -0.02513 0.06080 0.00000 0.06081 1.89670 A10 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A11 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A12 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A13 1.92880 0.00361 -0.01447 0.00000 -0.01465 1.91415 A14 1.91189 0.00959 -0.00069 0.00000 -0.00141 1.91048 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.08201 -0.00844 0.01061 0.00000 0.01031 2.09232 D3 -2.08201 0.00844 -0.01061 0.00000 -0.01031 -2.09232 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08201 0.00844 -0.01061 0.00000 -0.01031 -2.09232 D6 2.08201 -0.00844 0.01061 0.00000 0.01031 2.09232 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08201 0.00844 -0.01061 0.00000 -0.01031 -2.09232 D9 2.08201 -0.00844 0.01061 0.00000 0.01031 2.09232 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.08201 -0.00844 0.01061 0.00000 0.01031 2.09232 D12 -2.08201 0.00844 -0.01061 0.00000 -0.01031 -2.09232 Item Value Threshold Converged? Maximum Force 0.031867 0.000450 NO RMS Force 0.017358 0.000300 NO Maximum Displacement 0.345300 0.001800 NO RMS Displacement 0.090631 0.001200 NO Predicted change in Energy=-1.473595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -2.010151 2 35 0 0.000000 0.000000 2.010151 3 13 0 0.000000 -1.442497 0.000000 4 13 0 0.000000 1.442497 0.000000 5 17 0 -1.799528 2.715162 0.000000 6 17 0 1.799528 2.715162 0.000000 7 17 0 -1.799528 -2.715162 0.000000 8 17 0 1.799528 -2.715162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.020301 0.000000 3 Al 2.474167 2.474167 0.000000 4 Al 2.474167 2.474167 2.884993 0.000000 5 Cl 3.827677 3.827677 4.530390 2.204083 0.000000 6 Cl 3.827677 3.827677 4.530390 2.204083 3.599057 7 Cl 3.827677 3.827677 2.204083 4.530390 5.430324 8 Cl 3.827677 3.827677 2.204083 4.530390 6.514724 6 7 8 6 Cl 0.000000 7 Cl 6.514724 0.000000 8 Cl 5.430324 3.599057 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 2.010151 0.000000 2 35 0 0.000000 -2.010151 0.000000 3 13 0 1.442497 0.000000 0.000000 4 13 0 -1.442497 0.000000 0.000000 5 17 0 -2.715162 0.000000 -1.799528 6 17 0 -2.715162 0.000000 1.799528 7 17 0 2.715162 0.000000 -1.799528 8 17 0 2.715162 0.000000 1.799528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633400 0.3165699 0.2837241 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6705776358 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= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.64D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36980039 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.016586707 2 35 0.000000000 0.000000000 -0.016586707 3 13 0.000000000 -0.063914910 0.000000000 4 13 0.000000000 0.063914910 0.000000000 5 17 0.018177059 -0.020515286 0.000000000 6 17 -0.018177059 -0.020515286 0.000000000 7 17 0.018177059 0.020515286 0.000000000 8 17 -0.018177059 0.020515286 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063914910 RMS 0.022103543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028019208 RMS 0.014528420 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09426 0.11574 0.14707 0.17086 0.17086 Eigenvalues --- 0.17086 0.17147 0.17982 0.19200 0.19610 Eigenvalues --- 0.21253 0.21253 0.21253 0.21253 0.25923 Eigenvalues --- 1.12025 1.28140 1.32999 RFO step: Lambda=-3.06596531D-02 EMin= 9.42643306D-02 Quartic linear search produced a step of -0.21839. Iteration 1 RMS(Cart)= 0.06772294 RMS(Int)= 0.00307179 Iteration 2 RMS(Cart)= 0.00263486 RMS(Int)= 0.00079449 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079449 ClnCor: largest displacement from symmetrization is 5.33D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67550 -0.00007 -0.07167 0.01671 -0.05496 4.62054 R2 4.67550 -0.00007 -0.07167 0.01671 -0.05496 4.62054 R3 4.67550 -0.00007 -0.07167 0.01671 -0.05496 4.62054 R4 4.67550 -0.00007 -0.07167 0.01671 -0.05496 4.62054 R5 4.16511 -0.02669 0.00277 -0.13225 -0.12948 4.03563 R6 4.16511 -0.02669 0.00277 -0.13225 -0.12948 4.03563 R7 4.16511 -0.02669 0.00277 -0.13225 -0.12948 4.03563 R8 4.16511 -0.02669 0.00277 -0.13225 -0.12948 4.03563 A1 1.24489 0.02802 0.01328 0.10181 0.11583 1.36072 A2 1.24489 0.02802 0.01328 0.10181 0.11583 1.36072 A3 1.89670 -0.02802 -0.01328 -0.10181 -0.11583 1.78087 A4 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A5 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A6 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A7 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A8 1.91048 0.01200 0.00031 0.05911 0.05834 1.96882 A9 1.89670 -0.02802 -0.01328 -0.10181 -0.11583 1.78087 A10 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A11 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A12 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A13 1.91415 0.00395 0.00320 0.01042 0.01219 1.92634 A14 1.91048 0.01200 0.00031 0.05911 0.05834 1.96882 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09232 -0.00984 -0.00225 -0.04286 -0.04483 2.04749 D3 -2.09232 0.00984 0.00225 0.04286 0.04483 -2.04749 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09232 0.00984 0.00225 0.04286 0.04483 -2.04749 D6 2.09232 -0.00984 -0.00225 -0.04286 -0.04483 2.04749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09232 0.00984 0.00225 0.04286 0.04483 -2.04749 D9 2.09232 -0.00984 -0.00225 -0.04286 -0.04483 2.04749 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09232 -0.00984 -0.00225 -0.04286 -0.04483 2.04749 D12 -2.09232 0.00984 0.00225 0.04286 0.04483 -2.04749 Item Value Threshold Converged? Maximum Force 0.028019 0.000450 NO RMS Force 0.014528 0.000300 NO Maximum Displacement 0.206880 0.001800 NO RMS Displacement 0.068036 0.001200 NO Predicted change in Energy=-1.785800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.900674 2 35 0 0.000000 0.000000 1.900674 3 13 0 0.000000 -1.538140 0.000000 4 13 0 0.000000 1.538140 0.000000 5 17 0 -1.778807 2.719865 0.000000 6 17 0 1.778807 2.719865 0.000000 7 17 0 -1.778807 -2.719865 0.000000 8 17 0 1.778807 -2.719865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.801348 0.000000 3 Al 2.445085 2.445085 0.000000 4 Al 2.445085 2.445085 3.076281 0.000000 5 Cl 3.764889 3.764889 4.614626 2.135563 0.000000 6 Cl 3.764889 3.764889 4.614626 2.135563 3.557615 7 Cl 3.764889 3.764889 2.135563 4.614626 5.439731 8 Cl 3.764889 3.764889 2.135563 4.614626 6.499792 6 7 8 6 Cl 0.000000 7 Cl 6.499792 0.000000 8 Cl 5.439731 3.557615 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 1.900674 0.000000 2 35 0 0.000000 -1.900674 0.000000 3 13 0 1.538140 0.000000 0.000000 4 13 0 -1.538140 0.000000 0.000000 5 17 0 -2.719865 0.000000 -1.778807 6 17 0 -2.719865 0.000000 1.778807 7 17 0 2.719865 0.000000 -1.778807 8 17 0 2.719865 0.000000 1.778807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990006 0.3148760 0.2916854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1607869089 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= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.43D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39411609 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.005003606 2 35 0.000000000 0.000000000 -0.005003606 3 13 0.000000000 -0.037535817 0.000000000 4 13 0.000000000 0.037535817 0.000000000 5 17 0.006080323 -0.009767196 0.000000000 6 17 -0.006080323 -0.009767196 0.000000000 7 17 0.006080323 0.009767196 0.000000000 8 17 -0.006080323 0.009767196 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037535817 RMS 0.011897866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016937769 RMS 0.008003863 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1883D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08867 0.11024 0.11574 0.15406 0.17086 Eigenvalues --- 0.17086 0.17086 0.18892 0.19574 0.19977 Eigenvalues --- 0.20424 0.20424 0.20424 0.20424 0.24027 Eigenvalues --- 1.15707 1.26756 1.32999 RFO step: Lambda=-3.85311089D-03 EMin= 8.86742013D-02 Quartic linear search produced a step of 0.85692. Iteration 1 RMS(Cart)= 0.07207529 RMS(Int)= 0.00421214 Iteration 2 RMS(Cart)= 0.00342132 RMS(Int)= 0.00201648 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201648 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62054 0.00372 -0.04709 0.06090 0.01381 4.63435 R2 4.62054 0.00372 -0.04709 0.06090 0.01381 4.63435 R3 4.62054 0.00372 -0.04709 0.06090 0.01381 4.63435 R4 4.62054 0.00372 -0.04709 0.06090 0.01381 4.63435 R5 4.03563 -0.01047 -0.11096 0.01445 -0.09651 3.93912 R6 4.03563 -0.01047 -0.11096 0.01445 -0.09651 3.93912 R7 4.03563 -0.01047 -0.11096 0.01445 -0.09651 3.93912 R8 4.03563 -0.01047 -0.11096 0.01445 -0.09651 3.93912 A1 1.36072 0.01694 0.09926 0.02639 0.12752 1.48824 A2 1.36072 0.01694 0.09926 0.02639 0.12752 1.48824 A3 1.78087 -0.01694 -0.09926 -0.02639 -0.12752 1.65335 A4 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A5 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A6 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A7 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A8 1.96882 0.00891 0.04999 0.03893 0.08657 2.05539 A9 1.78087 -0.01694 -0.09926 -0.02639 -0.12752 1.65335 A10 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A11 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A12 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A13 1.92634 0.00140 0.01045 -0.00483 0.00206 1.92841 A14 1.96882 0.00891 0.04999 0.03893 0.08657 2.05539 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04749 -0.00673 -0.03841 -0.02157 -0.05876 1.98873 D3 -2.04749 0.00673 0.03841 0.02157 0.05876 -1.98873 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04749 0.00673 0.03841 0.02157 0.05876 -1.98873 D6 2.04749 -0.00673 -0.03841 -0.02157 -0.05876 1.98873 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04749 0.00673 0.03841 0.02157 0.05876 -1.98873 D9 2.04749 -0.00673 -0.03841 -0.02157 -0.05876 1.98873 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04749 -0.00673 -0.03841 -0.02157 -0.05876 1.98873 D12 -2.04749 0.00673 0.03841 0.02157 0.05876 -1.98873 Item Value Threshold Converged? Maximum Force 0.016938 0.000450 NO RMS Force 0.008004 0.000300 NO Maximum Displacement 0.232296 0.001800 NO RMS Displacement 0.072711 0.001200 NO Predicted change in Energy=-9.838739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.804185 2 35 0 0.000000 0.000000 1.804185 3 13 0 0.000000 -1.661066 0.000000 4 13 0 0.000000 1.661066 0.000000 5 17 0 -1.784557 2.738317 0.000000 6 17 0 1.784557 2.738317 0.000000 7 17 0 -1.784557 -2.738317 0.000000 8 17 0 1.784557 -2.738317 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.608370 0.000000 3 Al 2.452392 2.452392 0.000000 4 Al 2.452392 2.452392 3.322132 0.000000 5 Cl 3.733378 3.733378 4.747548 2.084493 0.000000 6 Cl 3.733378 3.733378 4.747548 2.084493 3.569113 7 Cl 3.733378 3.733378 2.084493 4.747548 5.476634 8 Cl 3.733378 3.733378 2.084493 4.747548 6.536979 6 7 8 6 Cl 0.000000 7 Cl 6.536979 0.000000 8 Cl 5.476634 3.569113 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 1.804185 0.000000 2 35 0 0.000000 -1.804185 0.000000 3 13 0 1.661066 0.000000 0.000000 4 13 0 -1.661066 0.000000 0.000000 5 17 0 -2.738317 0.000000 -1.784557 6 17 0 -2.738317 0.000000 1.784557 7 17 0 2.738317 0.000000 -1.784557 8 17 0 2.738317 0.000000 1.784557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268619 0.3075608 0.2952838 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8737274921 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= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.76D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40445909 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.002803270 2 35 0.000000000 0.000000000 0.002803270 3 13 0.000000000 -0.008264323 0.000000000 4 13 0.000000000 0.008264323 0.000000000 5 17 -0.004823511 0.000429668 0.000000000 6 17 0.004823511 0.000429668 0.000000000 7 17 -0.004823511 -0.000429668 0.000000000 8 17 0.004823511 -0.000429668 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008264323 RMS 0.003202331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828504 RMS 0.003054372 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1451D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08805 0.09733 0.11574 0.16311 0.17086 Eigenvalues --- 0.17086 0.17086 0.19435 0.19435 0.19435 Eigenvalues --- 0.19435 0.19906 0.20470 0.21817 0.23782 Eigenvalues --- 1.19545 1.25098 1.32999 RFO step: Lambda=-1.82796393D-03 EMin= 8.80539384D-02 Quartic linear search produced a step of 0.18319. Iteration 1 RMS(Cart)= 0.03233607 RMS(Int)= 0.00065664 Iteration 2 RMS(Cart)= 0.00048631 RMS(Int)= 0.00045830 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045830 ClnCor: largest displacement from symmetrization is 8.19D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63435 0.00412 0.00253 0.03434 0.03687 4.67122 R2 4.63435 0.00412 0.00253 0.03434 0.03687 4.67122 R3 4.63435 0.00412 0.00253 0.03434 0.03687 4.67122 R4 4.63435 0.00412 0.00253 0.03434 0.03687 4.67122 R5 3.93912 0.00435 -0.01768 0.02580 0.00813 3.94725 R6 3.93912 0.00435 -0.01768 0.02580 0.00813 3.94725 R7 3.93912 0.00435 -0.01768 0.02580 0.00813 3.94725 R8 3.93912 0.00435 -0.01768 0.02580 0.00813 3.94725 A1 1.48824 0.00483 0.02336 0.01884 0.04263 1.53087 A2 1.48824 0.00483 0.02336 0.01884 0.04263 1.53087 A3 1.65335 -0.00483 -0.02336 -0.01884 -0.04263 1.61072 A4 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A5 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A6 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A7 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A8 2.05539 0.00393 0.01586 0.02378 0.03929 2.09468 A9 1.65335 -0.00483 -0.02336 -0.01884 -0.04263 1.61072 A10 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A11 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A12 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A13 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A14 2.05539 0.00393 0.01586 0.02378 0.03929 2.09468 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.98873 -0.00247 -0.01076 -0.01319 -0.02356 1.96517 D3 -1.98873 0.00247 0.01076 0.01319 0.02356 -1.96517 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.98873 0.00247 0.01076 0.01319 0.02356 -1.96517 D6 1.98873 -0.00247 -0.01076 -0.01319 -0.02356 1.96517 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.98873 0.00247 0.01076 0.01319 0.02356 -1.96517 D9 1.98873 -0.00247 -0.01076 -0.01319 -0.02356 1.96517 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.98873 -0.00247 -0.01076 -0.01319 -0.02356 1.96517 D12 -1.98873 0.00247 0.01076 0.01319 0.02356 -1.96517 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.097502 0.001800 NO RMS Displacement 0.032482 0.001200 NO Predicted change in Energy=-1.205103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.782441 2 35 0 0.000000 0.000000 1.782441 3 13 0 0.000000 -1.712662 0.000000 4 13 0 0.000000 1.712662 0.000000 5 17 0 -1.809096 2.756802 0.000000 6 17 0 1.809096 2.756802 0.000000 7 17 0 -1.809096 -2.756802 0.000000 8 17 0 1.809096 -2.756802 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.564883 0.000000 3 Al 2.471904 2.471904 0.000000 4 Al 2.471904 2.471904 3.425323 0.000000 5 Cl 3.748317 3.748317 4.821715 2.088793 0.000000 6 Cl 3.748317 3.748317 4.821715 2.088793 3.618192 7 Cl 3.748317 3.748317 2.088793 4.821715 5.513604 8 Cl 3.748317 3.748317 2.088793 4.821715 6.594781 6 7 8 6 Cl 0.000000 7 Cl 6.594781 0.000000 8 Cl 5.513604 3.618192 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.782441 2 35 0 0.000000 0.000000 -1.782441 3 13 0 1.712662 0.000000 0.000000 4 13 0 -1.712662 0.000000 0.000000 5 17 0 -2.756802 1.809096 0.000000 6 17 0 -2.756802 -1.809096 0.000000 7 17 0 2.756802 1.809096 0.000000 8 17 0 2.756802 -1.809096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268476 0.3009784 0.2933484 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0679713708 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= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.52D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (AG) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40602040 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.002408176 2 35 0.000000000 0.000000000 0.002408176 3 13 0.000000000 -0.002798377 0.000000000 4 13 0.000000000 0.002798377 0.000000000 5 17 -0.002208583 0.000260402 0.000000000 6 17 0.002208583 0.000260402 0.000000000 7 17 -0.002208583 -0.000260402 0.000000000 8 17 0.002208583 -0.000260402 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798377 RMS 0.001400045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043014 RMS 0.001174659 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.56D-03 DEPred=-1.21D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9259D+00 4.3082D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11574 0.16658 0.17086 Eigenvalues --- 0.17086 0.17086 0.19088 0.19088 0.19088 Eigenvalues --- 0.19088 0.19426 0.20253 0.20662 0.24314 Eigenvalues --- 1.20842 1.24573 1.32999 RFO step: Lambda=-1.12012771D-04 EMin= 6.52017192D-02 Quartic linear search produced a step of 0.51533. Iteration 1 RMS(Cart)= 0.01517673 RMS(Int)= 0.00018462 Iteration 2 RMS(Cart)= 0.00009974 RMS(Int)= 0.00015431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015431 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67122 0.00202 0.01900 0.01167 0.03067 4.70189 R2 4.67122 0.00202 0.01900 0.01167 0.03067 4.70189 R3 4.67122 0.00202 0.01900 0.01167 0.03067 4.70189 R4 4.67122 0.00202 0.01900 0.01167 0.03067 4.70189 R5 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R6 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R7 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R8 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 A1 1.53087 0.00072 0.02197 -0.00799 0.01413 1.54500 A2 1.53087 0.00072 0.02197 -0.00799 0.01413 1.54500 A3 1.61072 -0.00072 -0.02197 0.00799 -0.01413 1.59659 A4 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A5 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A6 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A7 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A8 2.09468 0.00166 0.02025 0.00177 0.02195 2.11663 A9 1.61072 -0.00072 -0.02197 0.00799 -0.01413 1.59659 A10 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A11 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A12 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A13 1.92446 -0.00039 -0.00203 -0.00210 -0.00439 1.92008 A14 2.09468 0.00166 0.02025 0.00177 0.02195 2.11663 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96517 -0.00080 -0.01214 0.00064 -0.01135 1.95383 D3 -1.96517 0.00080 0.01214 -0.00064 0.01135 -1.95383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96517 0.00080 0.01214 -0.00064 0.01135 -1.95383 D6 1.96517 -0.00080 -0.01214 0.00064 -0.01135 1.95383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96517 0.00080 0.01214 -0.00064 0.01135 -1.95383 D9 1.96517 -0.00080 -0.01214 0.00064 -0.01135 1.95383 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96517 -0.00080 -0.01214 0.00064 -0.01135 1.95383 D12 -1.96517 0.00080 0.01214 -0.00064 0.01135 -1.95383 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.045122 0.001800 NO RMS Displacement 0.015183 0.001200 NO Predicted change in Energy=-2.482560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.781920 2 35 0 0.000000 0.000000 1.781920 3 13 0 0.000000 -1.736539 0.000000 4 13 0 0.000000 1.736539 0.000000 5 17 0 -1.824159 2.762850 0.000000 6 17 0 1.824159 2.762850 0.000000 7 17 0 -1.824159 -2.762850 0.000000 8 17 0 1.824159 -2.762850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.563839 0.000000 3 Al 2.488133 2.488133 0.000000 4 Al 2.488133 2.488133 3.473078 0.000000 5 Cl 3.759805 3.759805 4.855107 2.093053 0.000000 6 Cl 3.759805 3.759805 4.855107 2.093053 3.648319 7 Cl 3.759805 3.759805 2.093053 4.855107 5.525700 8 Cl 3.759805 3.759805 2.093053 4.855107 6.621450 6 7 8 6 Cl 0.000000 7 Cl 6.621450 0.000000 8 Cl 5.525700 3.648319 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 1.781920 2 35 0 0.000000 0.000000 -1.781920 3 13 0 1.736539 0.000000 0.000000 4 13 0 -1.736539 0.000000 0.000000 5 17 0 -2.762850 1.824159 0.000000 6 17 0 -2.762850 -1.824159 0.000000 7 17 0 2.762850 1.824159 0.000000 8 17 0 2.762850 -1.824159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228352 0.2980023 0.2918541 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6628068648 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= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.88D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40629391 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000515433 2 35 0.000000000 0.000000000 0.000515433 3 13 0.000000000 -0.000178234 0.000000000 4 13 0.000000000 0.000178234 0.000000000 5 17 -0.000263349 -0.000148861 0.000000000 6 17 0.000263349 -0.000148861 0.000000000 7 17 -0.000263349 0.000148861 0.000000000 8 17 0.000263349 0.000148861 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515433 RMS 0.000200097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500244 RMS 0.000253884 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.74D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.9259D+00 2.5041D-01 Trust test= 1.10D+00 RLast= 8.35D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05883 0.10205 0.11574 0.16798 0.17086 Eigenvalues --- 0.17086 0.17086 0.18139 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24832 Eigenvalues --- 1.21365 1.24454 1.32999 RFO step: Lambda=-9.81763275D-06 EMin= 5.88348960D-02 Quartic linear search produced a step of 0.08186. Iteration 1 RMS(Cart)= 0.00269868 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 ClnCor: largest displacement from symmetrization is 6.46D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R2 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R3 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R4 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R5 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R6 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R7 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R8 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 A1 1.54500 -0.00047 0.00116 -0.00300 -0.00184 1.54317 A2 1.54500 -0.00047 0.00116 -0.00300 -0.00184 1.54317 A3 1.59659 0.00047 -0.00116 0.00300 0.00184 1.59843 A4 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A5 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A6 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A7 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A8 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A9 1.59659 0.00047 -0.00116 0.00300 0.00184 1.59843 A10 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A11 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A12 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A13 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A14 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D3 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D6 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D9 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D12 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.005602 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-6.399670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.784844 2 35 0 0.000000 0.000000 1.784844 3 13 0 0.000000 -1.736197 0.000000 4 13 0 0.000000 1.736197 0.000000 5 17 0 -1.826219 2.759886 0.000000 6 17 0 1.826219 2.759886 0.000000 7 17 0 -1.826219 -2.759886 0.000000 8 17 0 1.826219 -2.759886 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.569689 0.000000 3 Al 2.489990 2.489990 0.000000 4 Al 2.489990 2.489990 3.472394 0.000000 5 Cl 3.760015 3.760015 4.852817 2.093565 0.000000 6 Cl 3.760015 3.760015 4.852817 2.093565 3.652438 7 Cl 3.760015 3.760015 2.093565 4.852817 5.519772 8 Cl 3.760015 3.760015 2.093565 4.852817 6.618775 6 7 8 6 Cl 0.000000 7 Cl 6.618775 0.000000 8 Cl 5.519772 3.652438 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 1.784844 2 35 0 0.000000 0.000000 -1.784844 3 13 0 1.736197 0.000000 0.000000 4 13 0 -1.736197 0.000000 0.000000 5 17 0 -2.759886 1.826219 0.000000 6 17 0 -2.759886 -1.826219 0.000000 7 17 0 2.759886 1.826219 0.000000 8 17 0 2.759886 -1.826219 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213799 0.2982314 0.2919734 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5651589013 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= 7.87D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.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) = -2352.40630271 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000019109 2 35 0.000000000 0.000000000 0.000019109 3 13 0.000000000 -0.000034961 0.000000000 4 13 0.000000000 0.000034961 0.000000000 5 17 -0.000044712 -0.000171719 0.000000000 6 17 0.000044712 -0.000171719 0.000000000 7 17 -0.000044712 0.000171719 0.000000000 8 17 0.000044712 0.000171719 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171719 RMS 0.000073349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330861 RMS 0.000150814 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.80D-06 DEPred=-6.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.9259D+00 3.1264D-02 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10568 0.11574 0.14085 0.16795 Eigenvalues --- 0.17086 0.17086 0.17086 0.18973 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20741 0.22324 Eigenvalues --- 1.21356 1.24495 1.32999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12383314D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57590 -0.57590 Iteration 1 RMS(Cart)= 0.00315887 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 4.68D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R2 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R3 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R4 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R5 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R6 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R7 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R8 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 A1 1.54317 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 A2 1.54317 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 A3 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A4 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A5 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A6 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A7 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A8 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 A9 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A10 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A11 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A12 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A13 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A14 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D3 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D6 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D9 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D12 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-3.068782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.786517 2 35 0 0.000000 0.000000 1.786517 3 13 0 0.000000 -1.734993 0.000000 4 13 0 0.000000 1.734993 0.000000 5 17 0 -1.828012 2.755593 0.000000 6 17 0 1.828012 2.755593 0.000000 7 17 0 -1.828012 -2.755593 0.000000 8 17 0 1.828012 -2.755593 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573033 0.000000 3 Al 2.490350 2.490350 0.000000 4 Al 2.490350 2.490350 3.469985 0.000000 5 Cl 3.758532 3.758532 4.848401 2.093622 0.000000 6 Cl 3.758532 3.758532 4.848401 2.093622 3.656025 7 Cl 3.758532 3.758532 2.093622 4.848401 5.511187 8 Cl 3.758532 3.758532 2.093622 4.848401 6.613599 6 7 8 6 Cl 0.000000 7 Cl 6.613599 0.000000 8 Cl 5.511187 3.656025 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 1.786517 2 35 0 0.000000 0.000000 -1.786517 3 13 0 1.734993 0.000000 0.000000 4 13 0 -1.734993 0.000000 0.000000 5 17 0 -2.755593 1.828012 0.000000 6 17 0 -2.755593 -1.828012 0.000000 7 17 0 2.755593 1.828012 0.000000 8 17 0 2.755593 -1.828012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203817 0.2986932 0.2924118 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7399127303 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= 7.83D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630674 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000150109 2 35 0.000000000 0.000000000 -0.000150109 3 13 0.000000000 0.000057031 0.000000000 4 13 0.000000000 -0.000057031 0.000000000 5 17 0.000032019 -0.000094004 0.000000000 6 17 -0.000032019 -0.000094004 0.000000000 7 17 0.000032019 0.000094004 0.000000000 8 17 -0.000032019 0.000094004 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150109 RMS 0.000061583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139200 RMS 0.000075159 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.03D-06 DEPred=-3.07D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.9259D+00 2.3521D-02 Trust test= 1.31D+00 RLast= 7.84D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05410 0.08568 0.11574 0.13155 0.16794 Eigenvalues --- 0.17086 0.17086 0.17086 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20175 0.20384 0.20742 Eigenvalues --- 1.21339 1.24523 1.32999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.97676259D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25812 -1.97151 0.71340 Iteration 1 RMS(Cart)= 0.00234491 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.45D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R2 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R3 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R4 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R5 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R6 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R7 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 A2 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 A3 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A5 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A6 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A7 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A8 2.12319 0.00013 0.00205 -0.00018 0.00187 2.12506 A9 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A10 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A11 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A12 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A13 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A14 2.12319 0.00013 0.00205 -0.00018 0.00187 2.12506 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D3 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D6 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D9 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D12 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006338 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-8.008609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -1.786620 2 35 0 0.000000 0.000000 1.786620 3 13 0 0.000000 -1.733437 0.000000 4 13 0 0.000000 1.733437 0.000000 5 17 0 -1.828803 2.752239 0.000000 6 17 0 1.828803 2.752239 0.000000 7 17 0 -1.828803 -2.752239 0.000000 8 17 0 1.828803 -2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573239 0.000000 3 Al 2.489340 2.489340 0.000000 4 Al 2.489340 2.489340 3.466874 0.000000 5 Cl 3.756508 3.756508 4.844153 2.093437 0.000000 6 Cl 3.756508 3.756508 4.844153 2.093437 3.657606 7 Cl 3.756508 3.756508 2.093437 4.844153 5.504479 8 Cl 3.756508 3.756508 2.093437 4.844153 6.608886 6 7 8 6 Cl 0.000000 7 Cl 6.608886 0.000000 8 Cl 5.504479 3.657606 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786620 2 35 0 0.000000 0.000000 -1.786620 3 13 0 1.733437 0.000000 0.000000 4 13 0 -1.733437 0.000000 0.000000 5 17 0 -2.752239 1.828803 0.000000 6 17 0 -2.752239 -1.828803 0.000000 7 17 0 2.752239 1.828803 0.000000 8 17 0 2.752239 -1.828803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0350836435 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: "H:\3rdyearlab\Inorganic computational\Project new\SS_Al2Cl4Br2_BridgingBromine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000005742 2 35 0.000000000 0.000000000 -0.000005742 3 13 0.000000000 0.000002383 0.000000000 4 13 0.000000000 -0.000002383 0.000000000 5 17 -0.000001274 0.000000374 0.000000000 6 17 0.000001274 0.000000374 0.000000000 7 17 -0.000001274 -0.000000374 0.000000000 8 17 0.000001274 -0.000000374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005742 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002946 RMS 0.000001482 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-8.01D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.9259D+00 1.7340D-02 Trust test= 1.55D+00 RLast= 5.78D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05542 0.07104 0.11574 0.12548 0.16793 Eigenvalues --- 0.17086 0.17086 0.17086 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19065 0.20383 0.20742 Eigenvalues --- 1.21319 1.24531 1.32999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00544 -0.00701 -0.00288 0.00444 Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.16D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R2 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R3 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R4 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R5 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R6 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R7 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R8 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 A1 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A2 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A3 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A6 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A7 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A8 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A9 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A10 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A13 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A14 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D3 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D6 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D9 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D12 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.944000D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R5 R(3,7) 2.0934 -DE/DX = 0.0 ! ! R6 R(3,8) 2.0934 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0934 -DE/DX = 0.0 ! ! R8 R(4,6) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 88.2688 -DE/DX = 0.0 ! ! A2 A(3,2,4) 88.2688 -DE/DX = 0.0 ! ! A3 A(1,3,2) 91.7312 -DE/DX = 0.0 ! ! A4 A(1,3,7) 109.809 -DE/DX = 0.0 ! ! A5 A(1,3,8) 109.809 -DE/DX = 0.0 ! ! A6 A(2,3,7) 109.809 -DE/DX = 0.0 ! ! A7 A(2,3,8) 109.809 -DE/DX = 0.0 ! ! A8 A(7,3,8) 121.7568 -DE/DX = 0.0 ! ! A9 A(1,4,2) 91.7312 -DE/DX = 0.0 ! ! A10 A(1,4,5) 109.809 -DE/DX = 0.0 ! ! A11 A(1,4,6) 109.809 -DE/DX = 0.0 ! ! A12 A(2,4,5) 109.809 -DE/DX = 0.0 ! ! A13 A(2,4,6) 109.809 -DE/DX = 0.0 ! ! A14 A(5,4,6) 121.7568 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,7) 111.7928 -DE/DX = 0.0 ! ! D3 D(4,1,3,8) -111.7928 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -111.7928 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 111.7928 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,3,7) -111.7928 -DE/DX = 0.0 ! ! D9 D(4,2,3,8) 111.7928 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 111.7928 -DE/DX = 0.0 ! ! D12 D(3,2,4,6) -111.7928 -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 -1.786620 2 35 0 0.000000 0.000000 1.786620 3 13 0 0.000000 -1.733437 0.000000 4 13 0 0.000000 1.733437 0.000000 5 17 0 -1.828803 2.752239 0.000000 6 17 0 1.828803 2.752239 0.000000 7 17 0 -1.828803 -2.752239 0.000000 8 17 0 1.828803 -2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573239 0.000000 3 Al 2.489340 2.489340 0.000000 4 Al 2.489340 2.489340 3.466874 0.000000 5 Cl 3.756508 3.756508 4.844153 2.093437 0.000000 6 Cl 3.756508 3.756508 4.844153 2.093437 3.657606 7 Cl 3.756508 3.756508 2.093437 4.844153 5.504479 8 Cl 3.756508 3.756508 2.093437 4.844153 6.608886 6 7 8 6 Cl 0.000000 7 Cl 6.608886 0.000000 8 Cl 5.504479 3.657606 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.786620 2 35 0 0.000000 0.000000 -1.786620 3 13 0 1.733437 0.000000 0.000000 4 13 0 -1.733437 0.000000 0.000000 5 17 0 -2.752239 1.828803 0.000000 6 17 0 -2.752239 -1.828803 0.000000 7 17 0 2.752239 1.828803 0.000000 8 17 0 2.752239 -1.828803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815836 -0.047319 0.213344 0.213344 -0.017819 -0.017819 2 Br -0.047319 6.815836 0.213344 0.213344 -0.017819 -0.017819 3 Al 0.213344 0.213344 11.303505 -0.036929 -0.004220 -0.004220 4 Al 0.213344 0.213344 -0.036929 11.303505 0.412331 0.412331 5 Cl -0.017819 -0.017819 -0.004220 0.412331 16.828077 -0.017302 6 Cl -0.017819 -0.017819 -0.004220 0.412331 -0.017302 16.828077 7 Cl -0.017819 -0.017819 0.412331 -0.004220 0.000047 -0.000001 8 Cl -0.017819 -0.017819 0.412331 -0.004220 -0.000001 0.000047 7 8 1 Br -0.017819 -0.017819 2 Br -0.017819 -0.017819 3 Al 0.412331 0.412331 4 Al -0.004220 -0.004220 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Br -0.123927 2 Br -0.123927 3 Al 0.490515 4 Al 0.490515 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123927 2 Br -0.123927 3 Al 0.490515 4 Al 0.490515 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Electronic spatial extent (au): = 3338.5075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1836 YYYY= -1154.9760 ZZZZ= -708.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1743 XXZZ= -580.3115 YYZZ= -317.4717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500350836435D+02 E-N=-7.084745308968D+03 KE= 2.329846332322D+03 Symmetry AG KE= 6.165032744393D+02 Symmetry B1G KE= 4.348497300007D+02 Symmetry B2G KE= 6.651087833861D+01 Symmetry B3G KE= 4.698315966046D+01 Symmetry AU KE= 4.561554662046D+01 Symmetry B1U KE= 6.739551704833D+01 Symmetry B2U KE= 4.361651588900D+02 Symmetry B3U KE= 6.158230673240D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS4612|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AL2Cl4 Br2_Bridging Bromine||0,1|Br,0.,0.,-1.7866197485|Br,0.,0.,1.7866197485 |Al,0.,-1.7334372423,0.|Al,0.,1.7334372423,0.|Cl,-1.8288029387,2.75223 94228,0.|Cl,1.8288029387,2.7522394228,0.|Cl,-1.8288029387,-2.752239422 8,0.|Cl,1.8288029387,-2.7522394228,0.||Version=EM64W-G09RevD.01|State= 1-AG|HF=-2352.406308|RMSD=3.124e-009|RMSF=1.875e-006|Dipole=0.,0.,0.|Q uadrupole=-2.0933072,-3.2350989,5.3284061,0.,0.,0.|PG=D02H [C2(Al1.Al1 ),C2"(Br1.Br1),SG"(Cl4)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:46:29 2014.