Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6016. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Project\ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Al2Br2Cl4 Br bridge Symm Opt 6-31G/LanLDZ ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.73379 0. Al 0. -1.73379 0. Cl 1.82771 -2.75442 0. Cl -1.82771 2.75442 0. Cl 1.82771 2.75442 0. Cl -1.82771 -2.75442 0. Br 0. 0. 1.78631 Br 0. 0. -1.78631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0934 estimate D2E/DX2 ! ! R2 R(1,5) 2.0934 estimate D2E/DX2 ! ! R3 R(1,7) 2.4894 estimate D2E/DX2 ! ! R4 R(1,8) 2.4894 estimate D2E/DX2 ! ! R5 R(2,3) 2.0934 estimate D2E/DX2 ! ! R6 R(2,6) 2.0934 estimate D2E/DX2 ! ! R7 R(2,7) 2.4894 estimate D2E/DX2 ! ! R8 R(2,8) 2.4894 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.64 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.8508 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.8508 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.8508 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.8508 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7096 estimate D2E/DX2 ! ! A7 A(3,2,6) 121.64 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8508 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.8508 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.8508 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.8508 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7096 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2904 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2904 estimate D2E/DX2 ! ! D1 D(4,1,7,2) 111.8366 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -111.8366 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,8,2) -111.8366 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 111.8366 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,7,1) 111.8366 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -111.8366 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -111.8366 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 111.8366 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733790 0.000000 2 13 0 0.000000 -1.733790 0.000000 3 17 0 1.827705 -2.754424 0.000000 4 17 0 -1.827705 2.754424 0.000000 5 17 0 1.827705 2.754424 0.000000 6 17 0 -1.827705 -2.754424 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467580 0.000000 3 Cl 4.846088 2.093371 0.000000 4 Cl 2.093371 4.846088 6.611311 0.000000 5 Cl 2.093371 4.846088 5.508847 3.655411 0.000000 6 Cl 4.846088 2.093371 3.655411 5.508847 6.611311 7 Br 2.489364 2.489364 3.757428 3.757428 3.757428 8 Br 2.489364 2.489364 3.757428 3.757428 3.757428 6 7 8 6 Cl 0.000000 7 Br 3.757428 0.000000 8 Br 3.757428 3.572622 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 -1.733790 0.000000 0.000000 2 13 0 1.733790 0.000000 0.000000 3 17 0 2.754424 1.827705 0.000000 4 17 0 -2.754424 -1.827705 0.000000 5 17 0 -2.754424 1.827705 0.000000 6 17 0 2.754424 -1.827705 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205280 0.2989200 0.2926221 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 749.9552075828 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40632499 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53732-101.53732-101.53731-101.53731 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47112 -9.47110 -9.47107 -9.47107 Alpha occ. eigenvalues -- -7.23075 -7.23075 -7.23073 -7.23073 -7.22604 Alpha occ. eigenvalues -- -7.22604 -7.22602 -7.22601 -7.22585 -7.22583 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79927 -2.79926 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83144 -0.83132 -0.83031 Alpha occ. eigenvalues -- -0.82366 -0.49398 -0.48452 -0.43062 -0.42580 Alpha occ. eigenvalues -- -0.41810 -0.40556 -0.40323 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36918 -0.35837 -0.35664 -0.35474 -0.34940 Alpha occ. eigenvalues -- -0.34694 -0.34233 -0.33792 -0.33499 Alpha virt. eigenvalues -- -0.06871 -0.06255 -0.03020 0.01492 0.01680 Alpha virt. eigenvalues -- 0.02760 0.02906 0.04696 0.08942 0.11975 Alpha virt. eigenvalues -- 0.13539 0.14948 0.16246 0.17932 0.18186 Alpha virt. eigenvalues -- 0.21433 0.32022 0.32838 0.32973 0.33804 Alpha virt. eigenvalues -- 0.34032 0.34118 0.34784 0.41233 0.43191 Alpha virt. eigenvalues -- 0.43421 0.43582 0.45084 0.45516 0.46149 Alpha virt. eigenvalues -- 0.48483 0.50101 0.50678 0.53932 0.55134 Alpha virt. eigenvalues -- 0.55979 0.57288 0.59698 0.60606 0.61103 Alpha virt. eigenvalues -- 0.61914 0.62589 0.62880 0.64004 0.67420 Alpha virt. eigenvalues -- 0.68088 0.68433 0.79580 0.84948 0.85005 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85303 0.85404 0.85564 Alpha virt. eigenvalues -- 0.86536 0.89317 0.90256 0.91732 0.92697 Alpha virt. eigenvalues -- 0.94955 0.95374 0.99007 1.02010 1.20446 Alpha virt. eigenvalues -- 1.21244 1.27198 1.27721 19.05621 19.81239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303458 -0.036886 -0.004222 0.412385 0.412385 -0.004222 2 Al -0.036886 11.303458 0.412385 -0.004222 -0.004222 0.412385 3 Cl -0.004222 0.412385 16.828031 -0.000001 0.000047 -0.017419 4 Cl 0.412385 -0.004222 -0.000001 16.828031 -0.017419 0.000047 5 Cl 0.412385 -0.004222 0.000047 -0.017419 16.828031 -0.000001 6 Cl -0.004222 0.412385 -0.017419 0.000047 -0.000001 16.828031 7 Br 0.213302 0.213302 -0.017772 -0.017772 -0.017772 -0.017772 8 Br 0.213302 0.213302 -0.017772 -0.017772 -0.017772 -0.017772 7 8 1 Al 0.213302 0.213302 2 Al 0.213302 0.213302 3 Cl -0.017772 -0.017772 4 Cl -0.017772 -0.017772 5 Cl -0.017772 -0.017772 6 Cl -0.017772 -0.017772 7 Br 6.815823 -0.047393 8 Br -0.047393 6.815823 Mulliken charges: 1 1 Al 0.490499 2 Al 0.490499 3 Cl -0.183277 4 Cl -0.183277 5 Cl -0.183277 6 Cl -0.183277 7 Br -0.123945 8 Br -0.123945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490499 2 Al 0.490499 3 Cl -0.183277 4 Cl -0.183277 5 Cl -0.183277 6 Cl -0.183277 7 Br -0.123945 8 Br -0.123945 Electronic spatial extent (au): = 3340.5393 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= -115.7520 YY= -114.1606 ZZ= -104.1819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3872 YY= -2.7958 ZZ= 7.1829 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= -2995.4921 YYYY= -1153.8626 ZZZZ= -708.3655 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.5865 XXZZ= -580.9245 YYZZ= -317.2291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499552075828D+02 E-N=-7.084586157321D+03 KE= 2.329846772553D+03 Symmetry AG KE= 6.165027465795D+02 Symmetry B1G KE= 4.348506304355D+02 Symmetry B2G KE= 6.651027023506D+01 Symmetry B3G KE= 4.698332867160D+01 Symmetry AU KE= 4.561578823180D+01 Symmetry B1U KE= 6.739516818138D+01 Symmetry B2U KE= 4.361662427406D+02 Symmetry B3U KE= 6.158225974779D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000021723 0.000000000 2 13 0.000000000 -0.000021723 0.000000000 3 17 0.000068108 0.000032493 0.000000000 4 17 -0.000068108 -0.000032493 0.000000000 5 17 0.000068108 -0.000032493 0.000000000 6 17 -0.000068108 0.000032493 0.000000000 7 35 0.000000000 0.000000000 0.000007402 8 35 0.000000000 0.000000000 -0.000007402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068108 RMS 0.000031512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117939 RMS 0.000046148 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07256 0.07256 0.08648 0.08729 Eigenvalues --- 0.09853 0.13902 0.13902 0.13902 0.13902 Eigenvalues --- 0.16002 0.16476 0.17356 0.25000 0.25770 Eigenvalues --- 0.25770 0.25770 0.25770 RFO step: Lambda=-3.78886636D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053703 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.09D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95590 0.00004 0.00000 0.00017 0.00017 3.95607 R2 3.95590 0.00004 0.00000 0.00017 0.00017 3.95607 R3 4.70422 -0.00001 0.00000 -0.00017 -0.00017 4.70405 R4 4.70422 -0.00001 0.00000 -0.00017 -0.00017 4.70405 R5 3.95590 0.00004 0.00000 0.00017 0.00017 3.95607 R6 3.95590 0.00004 0.00000 0.00017 0.00017 3.95607 R7 4.70422 -0.00001 0.00000 -0.00017 -0.00017 4.70405 R8 4.70422 -0.00001 0.00000 -0.00017 -0.00017 4.70405 A1 2.12302 0.00012 0.00000 0.00067 0.00067 2.12369 A2 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A3 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A4 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A5 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A6 1.60063 0.00004 0.00000 0.00008 0.00008 1.60072 A7 2.12302 0.00012 0.00000 0.00067 0.00067 2.12369 A8 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A9 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A10 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A11 1.91726 -0.00005 0.00000 -0.00023 -0.00023 1.91703 A12 1.60063 0.00004 0.00000 0.00008 0.00008 1.60072 A13 1.54096 -0.00004 0.00000 -0.00008 -0.00008 1.54087 A14 1.54096 -0.00004 0.00000 -0.00008 -0.00008 1.54087 D1 1.95192 -0.00004 0.00000 -0.00026 -0.00026 1.95166 D2 -1.95192 0.00004 0.00000 0.00026 0.00026 -1.95166 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95192 0.00004 0.00000 0.00026 0.00026 -1.95166 D5 1.95192 -0.00004 0.00000 -0.00026 -0.00026 1.95166 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95192 -0.00004 0.00000 -0.00026 -0.00026 1.95166 D8 -1.95192 0.00004 0.00000 0.00026 0.00026 -1.95166 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95192 0.00004 0.00000 0.00026 0.00026 -1.95166 D11 1.95192 -0.00004 0.00000 -0.00026 -0.00026 1.95166 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.894390D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4894 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0934 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4894 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4894 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.64 -DE/DX = 0.0001 ! ! A2 A(4,1,7) 109.8508 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8508 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.8508 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8508 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7096 -DE/DX = 0.0 ! ! A7 A(3,2,6) 121.64 -DE/DX = 0.0001 ! ! A8 A(3,2,7) 109.8508 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8508 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8508 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8508 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7096 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2904 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2904 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) 111.8366 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -111.8366 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -111.8366 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 111.8366 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) 111.8366 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.8366 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -111.8366 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.8366 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733790 0.000000 2 13 0 0.000000 -1.733790 0.000000 3 17 0 1.827705 -2.754424 0.000000 4 17 0 -1.827705 2.754424 0.000000 5 17 0 1.827705 2.754424 0.000000 6 17 0 -1.827705 -2.754424 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467580 0.000000 3 Cl 4.846088 2.093371 0.000000 4 Cl 2.093371 4.846088 6.611311 0.000000 5 Cl 2.093371 4.846088 5.508847 3.655411 0.000000 6 Cl 4.846088 2.093371 3.655411 5.508847 6.611311 7 Br 2.489364 2.489364 3.757428 3.757428 3.757428 8 Br 2.489364 2.489364 3.757428 3.757428 3.757428 6 7 8 6 Cl 0.000000 7 Br 3.757428 0.000000 8 Br 3.757428 3.572622 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 -1.733790 0.000000 0.000000 2 13 0 1.733790 0.000000 0.000000 3 17 0 2.754424 1.827705 0.000000 4 17 0 -2.754424 -1.827705 0.000000 5 17 0 -2.754424 1.827705 0.000000 6 17 0 2.754424 -1.827705 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205280 0.2989200 0.2926221 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|Gen|Al2Br2Cl4|AC5116|10-May -2018|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||Al2Br2Cl4 Br bridge Symm Opt 6-31G/LanLDZ||0,1|Al,0. ,1.73379,0.|Al,0.,-1.73379,0.|Cl,1.82770539,-2.75442369,0.|Cl,-1.82770 539,2.75442369,0.|Cl,1.82770539,2.75442369,0.|Cl,-1.82770539,-2.754423 69,0.|Br,0.,0.,1.786311|Br,0.,0.,-1.786311||Version=EM64W-G09RevD.01|S tate=1-AG|HF=-2352.406325|RMSD=7.582e-009|RMSF=3.151e-005|Dipole=0.,0. ,0.|Quadrupole=-2.0785896,-3.2617536,5.3403432,0.,0.,0.|PG=D02H [C2(Al 1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 18:43:44 2018.