Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 860. 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 18-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_1_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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; --------------------- Isomer 1 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.78111 0. Al 0. -1.78111 0. Br -1.59365 0. 0. Br 1.59365 0. 0. Cl 0. -2.89154 1.94539 Cl 0. 2.89154 -1.94539 Cl 0. 2.89154 1.94539 Cl 0. -2.89154 -1.94539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.39 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,6) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,4) 2.39 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 83.6412 estimate D2E/DX2 ! ! A2 A(3,1,6) 111.6807 estimate D2E/DX2 ! ! A3 A(3,1,7) 111.6807 estimate D2E/DX2 ! ! A4 A(4,1,6) 111.6807 estimate D2E/DX2 ! ! A5 A(4,1,7) 111.6807 estimate D2E/DX2 ! ! A6 A(6,1,7) 120.5646 estimate D2E/DX2 ! ! A7 A(3,2,4) 83.6412 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.6807 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.6807 estimate D2E/DX2 ! ! A10 A(4,2,5) 111.6807 estimate D2E/DX2 ! ! A11 A(4,2,8) 111.6807 estimate D2E/DX2 ! ! A12 A(5,2,8) 120.5646 estimate D2E/DX2 ! ! A13 A(1,3,2) 96.3588 estimate D2E/DX2 ! ! A14 A(1,4,2) 96.3588 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 110.8373 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -110.8373 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,4,2) -110.8373 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 110.8373 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 110.8373 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -110.8373 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -110.8373 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 110.8373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781114 0.000000 2 13 0 0.000000 -1.781114 0.000000 3 35 0 -1.593654 0.000000 0.000000 4 35 0 1.593654 0.000000 0.000000 5 17 0 0.000000 -2.891543 1.945392 6 17 0 0.000000 2.891543 -1.945392 7 17 0 0.000000 2.891543 1.945392 8 17 0 0.000000 -2.891543 -1.945392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562229 0.000000 3 Br 2.390000 2.390000 0.000000 4 Br 2.390000 2.390000 3.187307 0.000000 5 Cl 5.061450 2.240000 3.832141 3.832141 0.000000 6 Cl 2.240000 5.061450 3.832141 3.832141 6.970099 7 Cl 2.240000 5.061450 3.832141 3.832141 5.783086 8 Cl 5.061450 2.240000 3.832141 3.832141 3.890783 6 7 8 6 Cl 0.000000 7 Cl 3.890783 0.000000 8 Cl 5.783086 6.970099 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.781114 0.000000 0.000000 2 13 0 1.781114 0.000000 0.000000 3 35 0 0.000000 0.000000 1.593654 4 35 0 0.000000 0.000000 -1.593654 5 17 0 2.891543 1.945392 0.000000 6 17 0 -2.891543 -1.945392 0.000000 7 17 0 -2.891543 1.945392 0.000000 8 17 0 2.891543 -1.945392 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432851 0.2901884 0.2702479 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 721.9389721052 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 667 LenP2D= 3903. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.89D-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) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B2U) (B3G) (B1U) (AG) (B3U) (AU) (B2G) (B1G) (B1U) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (B1G) (B2G) (AG) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B1G) (B3U) (AG) (B2U) (AG) (B1G) (B3G) (B3U) (AU) (AG) (B1U) (B3U) (AG) (B2U) (B3G) (B2G) (AU) (B1G) (AG) (B1U) (B3U) (B2U) (B3G) (B2G) (B1G) (B2U) (B3U) (AG) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (AG) (B1U) (B3U) (B1G) (B2U) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37094508 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0099 ********************************************************************** 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) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B3G) (B2U) (B1U) (B1U) (AG) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B1G) (B2G) (AG) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B1G) (AG) (B3U) (AG) (B3G) (AU) (B2U) (B1G) (B3U) (AG) (B1U) (B3U) (B2G) (AG) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (B1U) (B2U) (B3G) (B2G) (B1G) (B2U) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B1G) (B2U) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53775-101.53774-101.53774-101.53773 -56.18131 Alpha occ. eigenvalues -- -56.18131 -9.46916 -9.46914 -9.46912 -9.46912 Alpha occ. eigenvalues -- -7.22945 -7.22945 -7.22944 -7.22944 -7.22407 Alpha occ. eigenvalues -- -7.22407 -7.22405 -7.22405 -7.22385 -7.22383 Alpha occ. eigenvalues -- -7.22383 -7.22383 -4.26702 -4.26701 -2.82176 Alpha occ. eigenvalues -- -2.82175 -2.82029 -2.82028 -2.81786 -2.81785 Alpha occ. eigenvalues -- -0.88121 -0.84218 -0.82706 -0.82444 -0.82006 Alpha occ. eigenvalues -- -0.81997 -0.52180 -0.49203 -0.45373 -0.42758 Alpha occ. eigenvalues -- -0.42489 -0.40623 -0.39552 -0.38014 -0.37481 Alpha occ. eigenvalues -- -0.37447 -0.35010 -0.34932 -0.34665 -0.34312 Alpha occ. eigenvalues -- -0.34138 -0.33650 -0.33623 -0.33254 Alpha virt. eigenvalues -- -0.09983 -0.07038 -0.05419 -0.00997 0.01165 Alpha virt. eigenvalues -- 0.01391 0.02592 0.02680 0.07917 0.12276 Alpha virt. eigenvalues -- 0.12540 0.13685 0.14555 0.16658 0.17402 Alpha virt. eigenvalues -- 0.17886 0.32835 0.33362 0.33461 0.33928 Alpha virt. eigenvalues -- 0.33979 0.36266 0.36570 0.40608 0.40884 Alpha virt. eigenvalues -- 0.44698 0.45410 0.45724 0.46679 0.46959 Alpha virt. eigenvalues -- 0.48467 0.49351 0.50923 0.51596 0.54193 Alpha virt. eigenvalues -- 0.54243 0.54268 0.55804 0.58363 0.60239 Alpha virt. eigenvalues -- 0.60247 0.61012 0.61135 0.61544 0.65325 Alpha virt. eigenvalues -- 0.67369 0.68707 0.78244 0.85664 0.85669 Alpha virt. eigenvalues -- 0.85753 0.85800 0.85817 0.85886 0.85902 Alpha virt. eigenvalues -- 0.86228 0.87953 0.88511 0.89426 0.90624 Alpha virt. eigenvalues -- 0.90987 0.91376 0.94252 0.98352 1.12917 Alpha virt. eigenvalues -- 1.14192 1.18570 1.18638 19.20950 19.87730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.276293 -0.037131 0.229220 0.229220 -0.004121 0.369489 2 Al -0.037131 11.276293 0.229220 0.229220 0.369489 -0.004121 3 Br 0.229220 0.229220 6.756648 -0.101905 -0.014375 -0.014375 4 Br 0.229220 0.229220 -0.101905 6.756648 -0.014375 -0.014375 5 Cl -0.004121 0.369489 -0.014375 -0.014375 16.933734 -0.000001 6 Cl 0.369489 -0.004121 -0.014375 -0.014375 -0.000001 16.933734 7 Cl 0.369489 -0.004121 -0.014375 -0.014375 0.000027 -0.012386 8 Cl -0.004121 0.369489 -0.014375 -0.014375 -0.012386 0.000027 7 8 1 Al 0.369489 -0.004121 2 Al -0.004121 0.369489 3 Br -0.014375 -0.014375 4 Br -0.014375 -0.014375 5 Cl 0.000027 -0.012386 6 Cl -0.012386 0.000027 7 Cl 16.933734 -0.000001 8 Cl -0.000001 16.933734 Mulliken charges: 1 1 Al 0.571664 2 Al 0.571664 3 Br -0.055681 4 Br -0.055681 5 Cl -0.257991 6 Cl -0.257991 7 Cl -0.257991 8 Cl -0.257991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.571664 2 Al 0.571664 3 Br -0.055681 4 Br -0.055681 5 Cl -0.257991 6 Cl -0.257991 7 Cl -0.257991 8 Cl -0.257991 Electronic spatial extent (au): = 3626.4240 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= -122.0838 YY= -118.1029 ZZ= -103.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5024 YY= -3.5215 ZZ= 11.0238 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= -3373.8784 YYYY= -1313.4782 ZZZZ= -591.0964 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -814.9808 XXZZ= -610.4827 YYZZ= -322.4755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.219389721052D+02 E-N=-7.027658780263D+03 KE= 2.329367807208D+03 Symmetry AG KE= 6.162981264252D+02 Symmetry B1G KE= 4.346155657948D+02 Symmetry B2G KE= 6.657161246072D+01 Symmetry B3G KE= 4.699126730755D+01 Symmetry AU KE= 4.560175253071D+01 Symmetry B1U KE= 6.751962853202D+01 Symmetry B2U KE= 4.359674054865D+02 Symmetry B3U KE= 6.158024486706D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 667 LenP2D= 3903. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.045375383 0.000000000 2 13 0.000000000 -0.045375383 0.000000000 3 35 -0.042391831 0.000000000 0.000000000 4 35 0.042391831 0.000000000 0.000000000 5 17 0.000000000 0.017768284 -0.031921063 6 17 0.000000000 -0.017768284 0.031921063 7 17 0.000000000 -0.017768284 -0.031921063 8 17 0.000000000 0.017768284 0.031921063 ------------------------------------------------------------------- Cartesian Forces: Max 0.045375383 RMS 0.023319028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036530971 RMS 0.016651901 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 --- 0.00373 0.08882 0.08882 0.09916 0.10641 Eigenvalues --- 0.11421 0.12150 0.12150 0.12150 0.12150 Eigenvalues --- 0.16558 0.17088 0.17088 0.17088 0.17088 Eigenvalues --- 0.17842 0.18142 0.25000 RFO step: Lambda=-4.45787703D-02 EMin= 3.72915868D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.05573039 RMS(Int)= 0.00071674 Iteration 2 RMS(Cart)= 0.00138196 RMS(Int)= 0.00009762 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00009762 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.01780 0.00000 0.08524 0.08524 4.60168 R2 4.51645 0.01780 0.00000 0.08524 0.08524 4.60168 R3 4.23299 -0.03653 0.00000 -0.10831 -0.10831 4.12468 R4 4.23299 -0.03653 0.00000 -0.10831 -0.10831 4.12468 R5 4.51645 0.01780 0.00000 0.08524 0.08524 4.60168 R6 4.51645 0.01780 0.00000 0.08524 0.08524 4.60168 R7 4.23299 -0.03653 0.00000 -0.10831 -0.10831 4.12468 R8 4.23299 -0.03653 0.00000 -0.10831 -0.10831 4.12468 A1 1.45981 0.02496 0.00000 0.05793 0.05788 1.51769 A2 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A3 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A4 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A5 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A6 2.10425 -0.00033 0.00000 -0.00962 -0.00985 2.09439 A7 1.45981 0.02496 0.00000 0.05793 0.05788 1.51769 A8 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A9 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A10 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A11 1.94920 -0.00432 0.00000 -0.00695 -0.00711 1.94208 A12 2.10425 -0.00033 0.00000 -0.00962 -0.00985 2.09439 A13 1.68178 -0.02496 0.00000 -0.05793 -0.05788 1.62390 A14 1.68178 -0.02496 0.00000 -0.05793 -0.05788 1.62390 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93448 0.00476 0.00000 0.01448 0.01447 1.94894 D3 -1.93448 -0.00476 0.00000 -0.01448 -0.01447 -1.94894 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93448 -0.00476 0.00000 -0.01448 -0.01447 -1.94894 D6 1.93448 0.00476 0.00000 0.01448 0.01447 1.94894 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93448 0.00476 0.00000 0.01448 0.01447 1.94894 D9 -1.93448 -0.00476 0.00000 -0.01448 -0.01447 -1.94894 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93448 -0.00476 0.00000 -0.01448 -0.01447 -1.94894 D12 1.93448 0.00476 0.00000 0.01448 0.01447 1.94894 Item Value Threshold Converged? Maximum Force 0.036531 0.000450 NO RMS Force 0.016652 0.000300 NO Maximum Displacement 0.154781 0.001800 NO RMS Displacement 0.056495 0.001200 NO Predicted change in Energy=-2.142411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.766985 0.000000 2 13 0 0.000000 -1.766985 0.000000 3 35 0 -1.675560 0.000000 0.000000 4 35 0 1.675560 0.000000 0.000000 5 17 0 0.000000 -2.858328 1.890260 6 17 0 0.000000 2.858328 -1.890260 7 17 0 0.000000 2.858328 1.890260 8 17 0 0.000000 -2.858328 -1.890260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.533970 0.000000 3 Br 2.435105 2.435105 0.000000 4 Br 2.435105 2.435105 3.351120 0.000000 5 Cl 4.996659 2.182684 3.814528 3.814528 0.000000 6 Cl 2.182684 4.996659 3.814528 3.814528 6.853648 7 Cl 2.182684 4.996659 3.814528 3.814528 5.716656 8 Cl 4.996659 2.182684 3.814528 3.814528 3.780519 6 7 8 6 Cl 0.000000 7 Cl 3.780519 0.000000 8 Cl 5.716656 6.853648 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.766985 0.000000 0.000000 2 13 0 1.766985 0.000000 0.000000 3 35 0 0.000000 0.000000 1.675560 4 35 0 0.000000 0.000000 -1.675560 5 17 0 2.858328 1.890260 0.000000 6 17 0 -2.858328 -1.890260 0.000000 7 17 0 -2.858328 1.890260 0.000000 8 17 0 2.858328 -1.890260 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5359764 0.2880638 0.2790516 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 731.1915234705 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.21D-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:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B3G) (B2U) (B1U) (B1U) (AG) (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) = -2352.39356362 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3937. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.028665132 0.000000000 2 13 0.000000000 -0.028665132 0.000000000 3 35 -0.020184823 0.000000000 0.000000000 4 35 0.020184823 0.000000000 0.000000000 5 17 0.000000000 0.012665356 -0.021474549 6 17 0.000000000 -0.012665356 0.021474549 7 17 0.000000000 -0.012665356 -0.021474549 8 17 0.000000000 0.012665356 0.021474549 ------------------------------------------------------------------- Cartesian Forces: Max 0.028665132 RMS 0.014353431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024930183 RMS 0.010097336 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= -2.26D-02 DEPred=-2.14D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0826D-01 Trust test= 1.06D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.09996 0.10253 0.10414 Eigenvalues --- 0.10718 0.11614 0.12934 0.12934 0.12934 Eigenvalues --- 0.12934 0.16909 0.17088 0.17088 0.17088 Eigenvalues --- 0.17238 0.17799 0.25265 RFO step: Lambda=-3.89947974D-03 EMin= 3.72915868D-03 Quartic linear search produced a step of 1.53628. Iteration 1 RMS(Cart)= 0.09078313 RMS(Int)= 0.01065158 Iteration 2 RMS(Cart)= 0.01142467 RMS(Int)= 0.00024826 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00024826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024826 ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60168 0.00815 0.13095 -0.04892 0.08203 4.68371 R2 4.60168 0.00815 0.13095 -0.04892 0.08203 4.68371 R3 4.12468 -0.02493 -0.16640 -0.06397 -0.23036 3.89431 R4 4.12468 -0.02493 -0.16640 -0.06397 -0.23036 3.89431 R5 4.60168 0.00815 0.13095 -0.04892 0.08203 4.68371 R6 4.60168 0.00815 0.13095 -0.04892 0.08203 4.68371 R7 4.12468 -0.02493 -0.16640 -0.06397 -0.23036 3.89431 R8 4.12468 -0.02493 -0.16640 -0.06397 -0.23036 3.89431 A1 1.51769 0.01255 0.08892 -0.01777 0.07108 1.58877 A2 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A3 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A4 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A5 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A6 2.09439 0.00069 -0.01514 0.01700 0.00116 2.09555 A7 1.51769 0.01255 0.08892 -0.01777 0.07108 1.58877 A8 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A9 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A10 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A11 1.94208 -0.00255 -0.01093 -0.00245 -0.01371 1.92838 A12 2.09439 0.00069 -0.01514 0.01700 0.00116 2.09555 A13 1.62390 -0.01255 -0.08892 0.01777 -0.07108 1.55282 A14 1.62390 -0.01255 -0.08892 0.01777 -0.07108 1.55282 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94894 0.00200 0.02223 -0.00995 0.01210 1.96105 D3 -1.94894 -0.00200 -0.02223 0.00995 -0.01210 -1.96105 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94894 -0.00200 -0.02223 0.00995 -0.01210 -1.96105 D6 1.94894 0.00200 0.02223 -0.00995 0.01210 1.96105 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94894 0.00200 0.02223 -0.00995 0.01210 1.96105 D9 -1.94894 -0.00200 -0.02223 0.00995 -0.01210 -1.96105 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94894 -0.00200 -0.02223 0.00995 -0.01210 -1.96105 D12 1.94894 0.00200 0.02223 -0.00995 0.01210 1.96105 Item Value Threshold Converged? Maximum Force 0.024930 0.000450 NO RMS Force 0.010097 0.000300 NO Maximum Displacement 0.198369 0.001800 NO RMS Displacement 0.100992 0.001200 NO Predicted change in Energy=-1.411012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.736751 0.000000 2 13 0 0.000000 -1.736751 0.000000 3 35 0 -1.768255 0.000000 0.000000 4 35 0 1.768255 0.000000 0.000000 5 17 0 0.000000 -2.766107 1.785287 6 17 0 0.000000 2.766107 -1.785287 7 17 0 0.000000 2.766107 1.785287 8 17 0 0.000000 -2.766107 -1.785287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473502 0.000000 3 Br 2.478513 2.478513 0.000000 4 Br 2.478513 2.478513 3.536509 0.000000 5 Cl 4.843860 2.060782 3.737020 3.737020 0.000000 6 Cl 2.060782 4.843860 3.737020 3.737020 6.584405 7 Cl 2.060782 4.843860 3.737020 3.737020 5.532214 8 Cl 4.843860 2.060782 3.737020 3.737020 3.570574 6 7 8 6 Cl 0.000000 7 Cl 3.570574 0.000000 8 Cl 5.532214 6.584405 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.736751 0.000000 0.000000 2 13 0 1.736751 0.000000 0.000000 3 35 0 0.000000 1.768255 0.000000 4 35 0 0.000000 -1.768255 0.000000 5 17 0 2.766107 0.000000 -1.785287 6 17 0 -2.766107 0.000000 1.785287 7 17 0 -2.766107 0.000000 -1.785287 8 17 0 2.766107 0.000000 1.785287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380209 0.3010319 0.2927161 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 756.5770723200 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.74D-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:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (B3U) (AG) (B1G) (AG) (B1U) (B3U) (B2G) (B2U) (B3G) (B1U) (B2U) (AG) (B3U) (B1G) (AU) (B2G) (B3G) (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) = -2352.40462211 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3996. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.008564802 0.000000000 2 13 0.000000000 0.008564802 0.000000000 3 35 -0.003325220 0.000000000 0.000000000 4 35 0.003325220 0.000000000 0.000000000 5 17 0.000000000 -0.005153605 0.011062787 6 17 0.000000000 0.005153605 -0.011062787 7 17 0.000000000 0.005153605 0.011062787 8 17 0.000000000 -0.005153605 -0.011062787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011062787 RMS 0.005644339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012158075 RMS 0.004293077 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 DE= -1.11D-02 DEPred=-1.41D-02 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 8.4853D-01 1.5358D+00 Trust test= 7.84D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.09578 0.09940 0.10118 Eigenvalues --- 0.10185 0.13867 0.13867 0.13867 0.13867 Eigenvalues --- 0.16167 0.16525 0.16772 0.17088 0.17088 Eigenvalues --- 0.17088 0.17431 0.24645 RFO step: Lambda=-9.76460522D-04 EMin= 3.72915868D-03 Quartic linear search produced a step of -0.22130. Iteration 1 RMS(Cart)= 0.02399328 RMS(Int)= 0.00005224 Iteration 2 RMS(Cart)= 0.00008343 RMS(Int)= 0.00002698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002698 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68371 0.00180 -0.01815 0.03586 0.01771 4.70142 R2 4.68371 0.00180 -0.01815 0.03586 0.01771 4.70142 R3 3.89431 0.01216 0.05098 0.01113 0.06211 3.95642 R4 3.89431 0.01216 0.05098 0.01113 0.06211 3.95642 R5 4.68371 0.00180 -0.01815 0.03586 0.01771 4.70142 R6 4.68371 0.00180 -0.01815 0.03586 0.01771 4.70142 R7 3.89431 0.01216 0.05098 0.01113 0.06211 3.95642 R8 3.89431 0.01216 0.05098 0.01113 0.06211 3.95642 A1 1.58877 0.00115 -0.01573 0.01524 -0.00050 1.58828 A2 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A3 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A4 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A5 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A6 2.09555 0.00200 -0.00026 0.00807 0.00789 2.10344 A7 1.58877 0.00115 -0.01573 0.01524 -0.00050 1.58828 A8 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A9 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A10 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A11 1.92838 -0.00087 0.00303 -0.00551 -0.00246 1.92591 A12 2.09555 0.00200 -0.00026 0.00807 0.00789 2.10344 A13 1.55282 -0.00115 0.01573 -0.01524 0.00050 1.55332 A14 1.55282 -0.00115 0.01573 -0.01524 0.00050 1.55332 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96105 -0.00062 -0.00268 -0.00065 -0.00329 1.95776 D3 -1.96105 0.00062 0.00268 0.00065 0.00329 -1.95776 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96105 0.00062 0.00268 0.00065 0.00329 -1.95776 D6 1.96105 -0.00062 -0.00268 -0.00065 -0.00329 1.95776 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96105 -0.00062 -0.00268 -0.00065 -0.00329 1.95776 D9 -1.96105 0.00062 0.00268 0.00065 0.00329 -1.95776 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96105 0.00062 0.00268 0.00065 0.00329 -1.95776 D12 1.96105 -0.00062 -0.00268 -0.00065 -0.00329 1.95776 Item Value Threshold Converged? Maximum Force 0.012158 0.000450 NO RMS Force 0.004293 0.000300 NO Maximum Displacement 0.061574 0.001800 NO RMS Displacement 0.023993 0.001200 NO Predicted change in Energy=-1.746453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.743758 0.000000 2 13 0 0.000000 -1.743758 0.000000 3 35 0 -1.774508 0.000000 0.000000 4 35 0 1.774508 0.000000 0.000000 5 17 0 0.000000 -2.782370 1.817871 6 17 0 0.000000 2.782370 -1.817871 7 17 0 0.000000 2.782370 1.817871 8 17 0 0.000000 -2.782370 -1.817871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.487515 0.000000 3 Br 2.487885 2.487885 0.000000 4 Br 2.487885 2.487885 3.549016 0.000000 5 Cl 4.877549 2.093650 3.767640 3.767640 0.000000 6 Cl 2.093650 4.877549 3.767640 3.767640 6.647175 7 Cl 2.093650 4.877549 3.767640 3.767640 5.564739 8 Cl 4.877549 2.093650 3.767640 3.767640 3.635741 6 7 8 6 Cl 0.000000 7 Cl 3.635741 0.000000 8 Cl 5.564739 6.647175 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.743758 0.000000 0.000000 2 13 0 1.743758 0.000000 0.000000 3 35 0 0.000000 0.000000 1.774508 4 35 0 0.000000 0.000000 -1.774508 5 17 0 2.782370 1.817871 0.000000 6 17 0 -2.782370 -1.817871 0.000000 7 17 0 -2.782370 1.817871 0.000000 8 17 0 2.782370 -1.817871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268489 0.2956848 0.2897898 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 748.5316195864 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.09D-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:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (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) 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) = -2352.40621155 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000529096 0.000000000 2 13 0.000000000 -0.000529096 0.000000000 3 35 -0.001136292 0.000000000 0.000000000 4 35 0.001136292 0.000000000 0.000000000 5 17 0.000000000 0.000602986 0.000306387 6 17 0.000000000 -0.000602986 -0.000306387 7 17 0.000000000 -0.000602986 0.000306387 8 17 0.000000000 0.000602986 -0.000306387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136292 RMS 0.000455159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349833 RMS 0.000669121 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.59D-03 DEPred=-1.75D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.4270D+00 3.9053D-01 Trust test= 9.10D-01 RLast= 1.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.09038 0.09983 0.10111 Eigenvalues --- 0.10177 0.13844 0.13844 0.13844 0.13844 Eigenvalues --- 0.16465 0.16566 0.17088 0.17088 0.17088 Eigenvalues --- 0.17452 0.19723 0.22205 RFO step: Lambda=-7.76146558D-05 EMin= 3.72915868D-03 Quartic linear search produced a step of 0.01456. Iteration 1 RMS(Cart)= 0.00825161 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 ClnCor: largest displacement from symmetrization is 6.68D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70142 0.00017 0.00026 0.00306 0.00332 4.70474 R2 4.70142 0.00017 0.00026 0.00306 0.00332 4.70474 R3 3.95642 -0.00003 0.00090 -0.00075 0.00016 3.95658 R4 3.95642 -0.00003 0.00090 -0.00075 0.00016 3.95658 R5 4.70142 0.00017 0.00026 0.00306 0.00332 4.70474 R6 4.70142 0.00017 0.00026 0.00306 0.00332 4.70474 R7 3.95642 -0.00003 0.00090 -0.00075 0.00016 3.95658 R8 3.95642 -0.00003 0.00090 -0.00075 0.00016 3.95658 A1 1.58828 0.00135 -0.00001 0.00585 0.00584 1.59412 A2 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A3 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A4 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A5 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A6 2.10344 0.00131 0.00011 0.00753 0.00764 2.11108 A7 1.58828 0.00135 -0.00001 0.00585 0.00584 1.59412 A8 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A9 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A10 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A11 1.92591 -0.00068 -0.00004 -0.00355 -0.00358 1.92234 A12 2.10344 0.00131 0.00011 0.00753 0.00764 2.11108 A13 1.55332 -0.00135 0.00001 -0.00585 -0.00584 1.54747 A14 1.55332 -0.00135 0.00001 -0.00585 -0.00584 1.54747 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95776 -0.00030 -0.00005 -0.00205 -0.00210 1.95566 D3 -1.95776 0.00030 0.00005 0.00205 0.00210 -1.95566 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95776 0.00030 0.00005 0.00205 0.00210 -1.95566 D6 1.95776 -0.00030 -0.00005 -0.00205 -0.00210 1.95566 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95776 -0.00030 -0.00005 -0.00205 -0.00210 1.95566 D9 -1.95776 0.00030 0.00005 0.00205 0.00210 -1.95566 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95776 0.00030 0.00005 0.00205 0.00210 -1.95566 D12 1.95776 -0.00030 -0.00005 -0.00205 -0.00210 1.95566 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.020558 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-3.908146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.739791 0.000000 2 13 0 0.000000 -1.739791 0.000000 3 35 0 -1.780852 0.000000 0.000000 4 35 0 1.780852 0.000000 0.000000 5 17 0 0.000000 -2.771491 1.821897 6 17 0 0.000000 2.771491 -1.821897 7 17 0 0.000000 2.771491 1.821897 8 17 0 0.000000 -2.771491 -1.821897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479582 0.000000 3 Br 2.489640 2.489640 0.000000 4 Br 2.489640 2.489640 3.561703 0.000000 5 Cl 4.865283 2.093732 3.764559 3.764559 0.000000 6 Cl 2.093732 4.865283 3.764559 3.764559 6.633392 7 Cl 2.093732 4.865283 3.764559 3.764559 5.542982 8 Cl 4.865283 2.093732 3.764559 3.764559 3.643795 6 7 8 6 Cl 0.000000 7 Cl 3.643795 0.000000 8 Cl 5.542982 6.633392 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.739791 0.000000 0.000000 2 13 0 1.739791 0.000000 0.000000 3 35 0 0.000000 0.000000 1.780852 4 35 0 0.000000 0.000000 -1.780852 5 17 0 2.771491 1.821897 0.000000 6 17 0 -2.771491 -1.821897 0.000000 7 17 0 -2.771491 1.821897 0.000000 8 17 0 2.771491 -1.821897 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5237858 0.2969264 0.2907295 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 748.9773780154 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.98D-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:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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) = -2352.40627261 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000278914 0.000000000 2 13 0.000000000 -0.000278914 0.000000000 3 35 -0.000354358 0.000000000 0.000000000 4 35 0.000354358 0.000000000 0.000000000 5 17 0.000000000 0.000428677 0.000145349 6 17 0.000000000 -0.000428677 -0.000145349 7 17 0.000000000 -0.000428677 0.000145349 8 17 0.000000000 0.000428677 -0.000145349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428677 RMS 0.000226043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857626 RMS 0.000393071 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.11D-05 DEPred=-3.91D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.4270D+00 6.2585D-02 Trust test= 1.56D+00 RLast= 2.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.07308 0.08882 0.09956 0.10126 Eigenvalues --- 0.10162 0.10401 0.13905 0.13905 0.13905 Eigenvalues --- 0.13905 0.16540 0.17088 0.17088 0.17088 Eigenvalues --- 0.17441 0.19009 0.20463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.83998959D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28904 -1.28904 Iteration 1 RMS(Cart)= 0.01262845 RMS(Int)= 0.00002907 Iteration 2 RMS(Cart)= 0.00003300 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001086 ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70474 -0.00008 0.00427 -0.00351 0.00076 4.70550 R2 4.70474 -0.00008 0.00427 -0.00351 0.00076 4.70550 R3 3.95658 -0.00008 0.00020 -0.00059 -0.00039 3.95619 R4 3.95658 -0.00008 0.00020 -0.00059 -0.00039 3.95619 R5 4.70474 -0.00008 0.00427 -0.00351 0.00076 4.70550 R6 4.70474 -0.00008 0.00427 -0.00351 0.00076 4.70550 R7 3.95658 -0.00008 0.00020 -0.00059 -0.00039 3.95619 R8 3.95658 -0.00008 0.00020 -0.00059 -0.00039 3.95619 A1 1.59412 0.00070 0.00753 -0.00013 0.00741 1.60153 A2 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A3 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A4 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A5 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A6 2.11108 0.00086 0.00985 0.00215 0.01200 2.12309 A7 1.59412 0.00070 0.00753 -0.00013 0.00741 1.60153 A8 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A9 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A10 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A11 1.92234 -0.00041 -0.00461 -0.00067 -0.00527 1.91707 A12 2.11108 0.00086 0.00985 0.00215 0.01200 2.12309 A13 1.54747 -0.00070 -0.00753 0.00013 -0.00741 1.54006 A14 1.54747 -0.00070 -0.00753 0.00013 -0.00741 1.54006 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95566 -0.00023 -0.00271 -0.00090 -0.00362 1.95204 D3 -1.95566 0.00023 0.00271 0.00090 0.00362 -1.95204 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95566 0.00023 0.00271 0.00090 0.00362 -1.95204 D6 1.95566 -0.00023 -0.00271 -0.00090 -0.00362 1.95204 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95566 -0.00023 -0.00271 -0.00090 -0.00362 1.95204 D9 -1.95566 0.00023 0.00271 0.00090 0.00362 -1.95204 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95566 0.00023 0.00271 0.00090 0.00362 -1.95204 D12 1.95566 -0.00023 -0.00271 -0.00090 -0.00362 1.95204 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.032847 0.001800 NO RMS Displacement 0.012644 0.001200 NO Predicted change in Energy=-3.260188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733463 0.000000 2 13 0 0.000000 -1.733463 0.000000 3 35 0 -1.787575 0.000000 0.000000 4 35 0 1.787575 0.000000 0.000000 5 17 0 0.000000 -2.754109 1.827878 6 17 0 0.000000 2.754109 -1.827878 7 17 0 0.000000 2.754109 1.827878 8 17 0 0.000000 -2.754109 -1.827878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466926 0.000000 3 Br 2.490044 2.490044 0.000000 4 Br 2.490044 2.490044 3.575150 0.000000 5 Cl 4.845559 2.093527 3.757882 3.757882 0.000000 6 Cl 2.093527 4.845559 3.757882 3.757882 6.610977 7 Cl 2.093527 4.845559 3.757882 3.757882 5.508218 8 Cl 4.845559 2.093527 3.757882 3.757882 3.655756 6 7 8 6 Cl 0.000000 7 Cl 3.655756 0.000000 8 Cl 5.508218 6.610977 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733463 0.000000 0.000000 2 13 0 1.733463 0.000000 0.000000 3 35 0 0.000000 0.000000 1.787575 4 35 0 0.000000 0.000000 -1.787575 5 17 0 2.754109 1.827878 0.000000 6 17 0 -2.754109 -1.827878 0.000000 7 17 0 -2.754109 1.827878 0.000000 8 17 0 2.754109 -1.827878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200987 0.2989581 0.2925527 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 749.9121987137 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-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:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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) = -2352.40630703 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000033416 0.000000000 2 13 0.000000000 -0.000033416 0.000000000 3 35 0.000216339 0.000000000 0.000000000 4 35 -0.000216339 0.000000000 0.000000000 5 17 0.000000000 0.000073471 0.000009417 6 17 0.000000000 -0.000073471 -0.000009417 7 17 0.000000000 -0.000073471 0.000009417 8 17 0.000000000 0.000073471 -0.000009417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216339 RMS 0.000070055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129944 RMS 0.000066762 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.44D-05 DEPred=-3.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.4270D+00 8.6822D-02 Trust test= 1.06D+00 RLast= 2.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.06982 0.08882 0.09505 0.09931 Eigenvalues --- 0.10144 0.10146 0.13978 0.13978 0.13978 Eigenvalues --- 0.13978 0.16516 0.17088 0.17088 0.17088 Eigenvalues --- 0.17434 0.19390 0.20474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.27949393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50606 -1.12502 0.61896 Iteration 1 RMS(Cart)= 0.00142629 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000498 ClnCor: largest displacement from symmetrization is 1.80D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70550 -0.00012 -0.00167 0.00017 -0.00150 4.70400 R2 4.70550 -0.00012 -0.00167 0.00017 -0.00150 4.70400 R3 3.95619 -0.00003 -0.00029 0.00018 -0.00012 3.95608 R4 3.95619 -0.00003 -0.00029 0.00018 -0.00012 3.95608 R5 4.70550 -0.00012 -0.00167 0.00017 -0.00150 4.70400 R6 4.70550 -0.00012 -0.00167 0.00017 -0.00150 4.70400 R7 3.95619 -0.00003 -0.00029 0.00018 -0.00012 3.95608 R8 3.95619 -0.00003 -0.00029 0.00018 -0.00012 3.95608 A1 1.60153 -0.00007 0.00013 -0.00026 -0.00013 1.60140 A2 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A3 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A4 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A5 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A6 2.12309 0.00013 0.00135 0.00031 0.00165 2.12474 A7 1.60153 -0.00007 0.00013 -0.00026 -0.00013 1.60140 A8 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A9 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A10 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A11 1.91707 -0.00003 -0.00045 -0.00005 -0.00051 1.91656 A12 2.12309 0.00013 0.00135 0.00031 0.00165 2.12474 A13 1.54006 0.00007 -0.00013 0.00026 0.00013 1.54019 A14 1.54006 0.00007 -0.00013 0.00026 0.00013 1.54019 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95204 -0.00006 -0.00053 -0.00017 -0.00069 1.95135 D3 -1.95204 0.00006 0.00053 0.00017 0.00069 -1.95135 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95204 0.00006 0.00053 0.00017 0.00069 -1.95135 D6 1.95204 -0.00006 -0.00053 -0.00017 -0.00069 1.95135 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95204 -0.00006 -0.00053 -0.00017 -0.00069 1.95135 D9 -1.95204 0.00006 0.00053 0.00017 0.00069 -1.95135 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95204 0.00006 0.00053 0.00017 0.00069 -1.95135 D12 1.95204 -0.00006 -0.00053 -0.00017 -0.00069 1.95135 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-5.662888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733029 0.000000 2 13 0 0.000000 -1.733029 0.000000 3 35 0 -1.786891 0.000000 0.000000 4 35 0 1.786891 0.000000 0.000000 5 17 0 0.000000 -2.752136 1.828666 6 17 0 0.000000 2.752136 -1.828666 7 17 0 0.000000 2.752136 1.828666 8 17 0 0.000000 -2.752136 -1.828666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466059 0.000000 3 Br 2.489251 2.489251 0.000000 4 Br 2.489251 2.489251 3.573782 0.000000 5 Cl 4.843627 2.093465 3.756494 3.756494 0.000000 6 Cl 2.093465 4.843627 3.756494 3.756494 6.608561 7 Cl 2.093465 4.843627 3.756494 3.756494 5.504272 8 Cl 4.843627 2.093465 3.756494 3.756494 3.657332 6 7 8 6 Cl 0.000000 7 Cl 3.657332 0.000000 8 Cl 5.504272 6.608561 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733029 0.000000 0.000000 2 13 0 1.733029 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786891 4 35 0 0.000000 0.000000 -1.786891 5 17 0 2.752136 1.828666 0.000000 6 17 0 -2.752136 -1.828666 0.000000 7 17 0 -2.752136 1.828666 0.000000 8 17 0 2.752136 -1.828666 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200897 0.2991701 0.2928896 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 750.0613890328 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630793 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000050471 0.000000000 2 13 0.000000000 -0.000050471 0.000000000 3 35 0.000025658 0.000000000 0.000000000 4 35 -0.000025658 0.000000000 0.000000000 5 17 0.000000000 0.000010273 0.000001874 6 17 0.000000000 -0.000010273 -0.000001874 7 17 0.000000000 -0.000010273 0.000001874 8 17 0.000000000 0.000010273 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050471 RMS 0.000016891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040879 RMS 0.000016308 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -9.03D-07 DEPred=-5.66D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.52D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.06653 0.08293 0.08882 0.09940 Eigenvalues --- 0.10145 0.10147 0.13973 0.13973 0.13973 Eigenvalues --- 0.13973 0.16525 0.17071 0.17088 0.17088 Eigenvalues --- 0.17088 0.17439 0.19647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.27504430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65478 -0.94243 0.61781 -0.33015 Iteration 1 RMS(Cart)= 0.00022384 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000248 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70400 0.00000 -0.00011 0.00010 0.00000 4.70400 R2 4.70400 0.00000 -0.00011 0.00010 0.00000 4.70400 R3 3.95608 0.00000 0.00009 -0.00011 -0.00002 3.95605 R4 3.95608 0.00000 0.00009 -0.00011 -0.00002 3.95605 R5 4.70400 0.00000 -0.00011 0.00010 0.00000 4.70400 R6 4.70400 0.00000 -0.00011 0.00010 0.00000 4.70400 R7 3.95608 0.00000 0.00009 -0.00011 -0.00002 3.95605 R8 3.95608 0.00000 0.00009 -0.00011 -0.00002 3.95605 A1 1.60140 -0.00004 -0.00029 -0.00007 -0.00035 1.60104 A2 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A3 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A4 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A5 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A6 2.12474 0.00002 0.00015 0.00006 0.00021 2.12495 A7 1.60140 -0.00004 -0.00029 -0.00007 -0.00035 1.60104 A8 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A9 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A10 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A11 1.91656 0.00000 0.00000 -0.00001 0.00000 1.91656 A12 2.12474 0.00002 0.00015 0.00006 0.00021 2.12495 A13 1.54019 0.00004 0.00029 0.00007 0.00035 1.54055 A14 1.54019 0.00004 0.00029 0.00007 0.00035 1.54055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95135 -0.00001 -0.00011 -0.00004 -0.00015 1.95120 D3 -1.95135 0.00001 0.00011 0.00004 0.00015 -1.95120 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95135 0.00001 0.00011 0.00004 0.00015 -1.95120 D6 1.95135 -0.00001 -0.00011 -0.00004 -0.00015 1.95120 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95135 -0.00001 -0.00011 -0.00004 -0.00015 1.95120 D9 -1.95135 0.00001 0.00011 0.00004 0.00015 -1.95120 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95135 0.00001 0.00011 0.00004 0.00015 -1.95120 D12 1.95135 -0.00001 -0.00011 -0.00004 -0.00015 1.95120 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.278200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7533 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8108 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.8108 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8108 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.8108 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.7386 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7533 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8108 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8108 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8108 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8108 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.7386 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2467 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2467 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 111.8039 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -111.8039 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) -111.8039 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 111.8039 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.8039 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.8039 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -111.8039 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.8039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733029 0.000000 2 13 0 0.000000 -1.733029 0.000000 3 35 0 -1.786891 0.000000 0.000000 4 35 0 1.786891 0.000000 0.000000 5 17 0 0.000000 -2.752136 1.828666 6 17 0 0.000000 2.752136 -1.828666 7 17 0 0.000000 2.752136 1.828666 8 17 0 0.000000 -2.752136 -1.828666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466059 0.000000 3 Br 2.489251 2.489251 0.000000 4 Br 2.489251 2.489251 3.573782 0.000000 5 Cl 4.843627 2.093465 3.756494 3.756494 0.000000 6 Cl 2.093465 4.843627 3.756494 3.756494 6.608561 7 Cl 2.093465 4.843627 3.756494 3.756494 5.504272 8 Cl 4.843627 2.093465 3.756494 3.756494 3.657332 6 7 8 6 Cl 0.000000 7 Cl 3.657332 0.000000 8 Cl 5.504272 6.608561 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733029 0.000000 0.000000 2 13 0 1.733029 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786891 4 35 0 0.000000 0.000000 -1.786891 5 17 0 2.752136 1.828666 0.000000 6 17 0 -2.752136 -1.828666 0.000000 7 17 0 -2.752136 1.828666 0.000000 8 17 0 2.752136 -1.828666 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200897 0.2991701 0.2928896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53734-101.53734-101.53733-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85445 -0.84200 -0.83146 -0.83133 -0.83026 Alpha occ. eigenvalues -- -0.82364 -0.49394 -0.48455 -0.43061 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40558 -0.40315 -0.38058 -0.37064 Alpha occ. eigenvalues -- -0.36917 -0.35834 -0.35662 -0.35471 -0.34941 Alpha occ. eigenvalues -- -0.34689 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06248 -0.03014 0.01478 0.01661 Alpha virt. eigenvalues -- 0.02760 0.02915 0.04715 0.08945 0.11970 Alpha virt. eigenvalues -- 0.13536 0.14951 0.16249 0.17929 0.18187 Alpha virt. eigenvalues -- 0.21440 0.32009 0.32840 0.32973 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34117 0.34780 0.41255 0.43195 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45074 0.45512 0.46129 Alpha virt. eigenvalues -- 0.48471 0.50124 0.50689 0.53932 0.55142 Alpha virt. eigenvalues -- 0.55990 0.57298 0.59707 0.60596 0.61074 Alpha virt. eigenvalues -- 0.61899 0.62566 0.62887 0.64005 0.67431 Alpha virt. eigenvalues -- 0.68135 0.68428 0.79574 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86537 0.89329 0.90276 0.91717 0.92678 Alpha virt. eigenvalues -- 0.94962 0.95379 0.98988 1.01987 1.20463 Alpha virt. eigenvalues -- 1.21258 1.27170 1.27700 19.05657 19.81295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303654 -0.036981 0.213353 0.213353 -0.004224 0.412337 2 Al -0.036981 11.303654 0.213353 0.213353 0.412337 -0.004224 3 Br 0.213353 0.213353 6.815594 -0.047264 -0.017819 -0.017819 4 Br 0.213353 0.213353 -0.047264 6.815594 -0.017819 -0.017819 5 Cl -0.004224 0.412337 -0.017819 -0.017819 16.828114 -0.000001 6 Cl 0.412337 -0.004224 -0.017819 -0.017819 -0.000001 16.828114 7 Cl 0.412337 -0.004224 -0.017819 -0.017819 0.000048 -0.017317 8 Cl -0.004224 0.412337 -0.017819 -0.017819 -0.017317 0.000048 7 8 1 Al 0.412337 -0.004224 2 Al -0.004224 0.412337 3 Br -0.017819 -0.017819 4 Br -0.017819 -0.017819 5 Cl 0.000048 -0.017317 6 Cl -0.017317 0.000048 7 Cl 16.828114 -0.000001 8 Cl -0.000001 16.828114 Mulliken charges: 1 1 Al 0.490394 2 Al 0.490394 3 Br -0.123760 4 Br -0.123760 5 Cl -0.183317 6 Cl -0.183317 7 Cl -0.183317 8 Cl -0.183317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490394 2 Al 0.490394 3 Br -0.123760 4 Br -0.123760 5 Cl -0.183317 6 Cl -0.183317 7 Cl -0.183317 8 Cl -0.183317 Electronic spatial extent (au): = 3338.1699 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= -115.7157 YY= -114.1693 ZZ= -104.1801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3607 YY= -2.8142 ZZ= 7.1749 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= -2990.8756 YYYY= -1154.8575 ZZZZ= -708.6817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.0880 XXZZ= -580.2899 YYZZ= -317.4735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500613890328D+02 E-N=-7.084798081903D+03 KE= 2.329846386416D+03 Symmetry AG KE= 6.165034015846D+02 Symmetry B1G KE= 4.348497970281D+02 Symmetry B2G KE= 6.651090357386D+01 Symmetry B3G KE= 4.698316687562D+01 Symmetry AU KE= 4.561556041326D+01 Symmetry B1U KE= 6.739544955174D+01 Symmetry B2U KE= 4.361652048169D+02 Symmetry B3U KE= 6.158229025721D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|Gen|Al2Br2Cl4|SB4510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||Isom er 1 optimization||0,1|Al,0.,1.7330293578,0.|Al,0.,-1.7330293578,0.|Br ,-1.7868908014,0.,0.|Br,1.7868908014,0.,0.|Cl,0.,-2.7521359729,1.82866 58286|Cl,0.,2.7521359729,-1.8286658286|Cl,0.,2.7521359729,1.8286658286 |Cl,0.,-2.7521359729,-1.8286658286||Version=EM64W-G09RevD.01|State=1-A G|HF=-2352.4063079|RMSD=2.861e-009|RMSF=1.689e-005|Dipole=0.,0.,0.|Qua drupole=5.3343831,-3.2420641,-2.0923191,0.,0.,0.|PG=D02H [C2(Al1.Al1), C2"(Br1.Br1),SG"(Cl4)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 11 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:40:20 2013.