Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_1\AL2BR2CL4_ISO1_OPT2.ch k Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- AL2BR2CL4 MIXED OPT2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73344 0. 0. Al 1.73344 0. 0. Cl -2.75212 1.82889 0. Cl -2.75212 -1.82889 0. Cl 2.75212 1.82889 0. Cl 2.75212 -1.82889 0. Br 0. 0. -1.78662 Br 0. 0. 1.78662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 estimate D2E/DX2 ! ! R2 R(1,4) 2.0935 estimate D2E/DX2 ! ! R3 R(1,7) 2.4893 estimate D2E/DX2 ! ! R4 R(1,8) 2.4893 estimate D2E/DX2 ! ! R5 R(2,5) 2.0935 estimate D2E/DX2 ! ! R6 R(2,6) 2.0935 estimate D2E/DX2 ! ! R7 R(2,7) 2.4893 estimate D2E/DX2 ! ! R8 R(2,8) 2.4893 estimate D2E/DX2 ! ! A1 A(3,1,4) 121.7648 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.8064 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8064 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.8064 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.8064 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7311 estimate D2E/DX2 ! ! A7 A(5,2,6) 121.7648 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.8064 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.8064 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.8064 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.8064 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7311 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2689 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2689 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.7895 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -111.7895 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.7895 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 111.7895 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -111.7895 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.7895 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 111.7895 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.7895 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 -1.733438 0.000000 0.000000 2 13 0 1.733438 0.000000 0.000000 3 17 0 -2.752120 1.828889 0.000000 4 17 0 -2.752120 -1.828889 0.000000 5 17 0 2.752120 1.828889 0.000000 6 17 0 2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 -1.786619 8 35 0 0.000000 0.000000 1.786619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466876 0.000000 3 Cl 2.093454 4.844075 0.000000 4 Cl 2.093454 4.844075 3.657778 0.000000 5 Cl 4.844075 2.093454 5.504239 6.608781 0.000000 6 Cl 4.844075 2.093454 6.608781 5.504239 3.657778 7 Br 2.489340 2.489340 3.756462 3.756462 3.756462 8 Br 2.489340 2.489340 3.756462 3.756462 3.756462 6 7 8 6 Cl 0.000000 7 Br 3.756462 0.000000 8 Br 3.756462 3.573238 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 1.733438 0.000000 0.000000 2 13 0 -1.733438 0.000000 0.000000 3 17 0 2.752120 1.828889 0.000000 4 17 0 2.752120 -1.828889 0.000000 5 17 0 -2.752120 1.828889 0.000000 6 17 0 -2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 1.786619 8 35 0 0.000000 0.000000 -1.786619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201106 0.2991385 0.2929048 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 750.0357091246 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= 7.79D-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 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) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23076 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40315 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03018 0.01472 0.01664 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04716 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16252 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41249 0.43200 Alpha virt. eigenvalues -- 0.43429 0.43574 0.45081 0.45510 0.46124 Alpha virt. eigenvalues -- 0.48466 0.50129 0.50687 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60593 0.61067 Alpha virt. eigenvalues -- 0.61895 0.62564 0.62892 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68138 0.68424 0.79570 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90279 0.91712 0.92671 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98985 1.01982 1.20469 Alpha virt. eigenvalues -- 1.21262 1.27165 1.27695 19.05608 19.81318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303494 -0.036928 0.412322 0.412322 -0.004220 -0.004220 2 Al -0.036928 11.303494 -0.004220 -0.004220 0.412322 0.412322 3 Cl 0.412322 -0.004220 16.828091 -0.017293 0.000048 -0.000001 4 Cl 0.412322 -0.004220 -0.017293 16.828091 -0.000001 0.000048 5 Cl -0.004220 0.412322 0.000048 -0.000001 16.828091 -0.017293 6 Cl -0.004220 0.412322 -0.000001 0.000048 -0.017293 16.828091 7 Br 0.213346 0.213346 -0.017822 -0.017822 -0.017822 -0.017822 8 Br 0.213346 0.213346 -0.017822 -0.017822 -0.017822 -0.017822 7 8 1 Al 0.213346 0.213346 2 Al 0.213346 0.213346 3 Cl -0.017822 -0.017822 4 Cl -0.017822 -0.017822 5 Cl -0.017822 -0.017822 6 Cl -0.017822 -0.017822 7 Br 6.815845 -0.047319 8 Br -0.047319 6.815845 Mulliken charges: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183303 4 Cl -0.183303 5 Cl -0.183303 6 Cl -0.183303 7 Br -0.123931 8 Br -0.123931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183303 4 Cl -0.183303 5 Cl -0.183303 6 Cl -0.183303 7 Br -0.123931 8 Br -0.123931 Electronic spatial extent (au): = 3338.4228 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= -115.7010 YY= -114.1691 ZZ= -104.1862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3489 YY= -2.8170 ZZ= 7.1659 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= -2990.9608 YYYY= -1155.0657 ZZZZ= -708.5779 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1618 XXZZ= -580.2776 YYZZ= -317.4883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500357091246D+02 E-N=-7.084746429887D+03 KE= 2.329846234187D+03 Symmetry AG KE= 6.165032840720D+02 Symmetry B1G KE= 4.348496481180D+02 Symmetry B2G KE= 6.651091597795D+01 Symmetry B3G KE= 4.698314684537D+01 Symmetry AU KE= 4.561552882215D+01 Symmetry B1U KE= 6.739554712251D+01 Symmetry B2U KE= 4.361650683806D+02 Symmetry B3U KE= 6.158230948485D+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 0.000003185 0.000000000 0.000000000 2 13 -0.000003185 0.000000000 0.000000000 3 17 -0.000001302 -0.000006392 0.000000000 4 17 -0.000001302 0.000006392 0.000000000 5 17 0.000001302 -0.000006392 0.000000000 6 17 0.000001302 0.000006392 0.000000000 7 35 0.000000000 0.000000000 0.000004040 8 35 0.000000000 0.000000000 -0.000004040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000003049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008136 RMS 0.000003481 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 0.08647 0.08730 Eigenvalues --- 0.09859 0.13903 0.13903 0.13903 0.13903 Eigenvalues --- 0.16011 0.16482 0.17360 0.25000 0.25764 Eigenvalues --- 0.25764 0.25764 0.25764 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.82D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95605 0.00000 0.00000 -0.00002 -0.00002 3.95603 R2 3.95605 0.00000 0.00000 -0.00002 -0.00002 3.95603 R3 4.70417 0.00000 0.00000 -0.00002 -0.00002 4.70415 R4 4.70417 0.00000 0.00000 -0.00002 -0.00002 4.70415 R5 3.95605 0.00000 0.00000 -0.00002 -0.00002 3.95603 R6 3.95605 0.00000 0.00000 -0.00002 -0.00002 3.95603 R7 4.70417 0.00000 0.00000 -0.00002 -0.00002 4.70415 R8 4.70417 0.00000 0.00000 -0.00002 -0.00002 4.70415 A1 2.12520 -0.00001 0.00000 -0.00005 -0.00005 2.12515 A2 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A3 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A4 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A5 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A6 1.60101 0.00000 0.00000 -0.00001 -0.00001 1.60100 A7 2.12520 -0.00001 0.00000 -0.00005 -0.00005 2.12515 A8 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A9 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A10 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A11 1.91648 0.00000 0.00000 0.00002 0.00002 1.91650 A12 1.60101 0.00000 0.00000 -0.00001 -0.00001 1.60100 A13 1.54058 0.00000 0.00000 0.00001 0.00001 1.54059 A14 1.54058 0.00000 0.00000 0.00001 0.00001 1.54059 D1 1.95110 0.00000 0.00000 0.00002 0.00002 1.95111 D2 -1.95110 0.00000 0.00000 -0.00002 -0.00002 -1.95111 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95110 0.00000 0.00000 -0.00002 -0.00002 -1.95111 D5 1.95110 0.00000 0.00000 0.00002 0.00002 1.95111 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95110 0.00000 0.00000 -0.00002 -0.00002 -1.95111 D8 1.95110 0.00000 0.00000 0.00002 0.00002 1.95111 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95110 0.00000 0.00000 0.00002 0.00002 1.95111 D11 -1.95110 0.00000 0.00000 -0.00002 -0.00002 -1.95111 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.073969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7648 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8064 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8064 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8064 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8064 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7311 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7648 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8064 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8064 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8064 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8064 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7311 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2689 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2689 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.7895 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.7895 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.7895 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.7895 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.7895 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.7895 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.7895 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.7895 -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 -1.733438 0.000000 0.000000 2 13 0 1.733438 0.000000 0.000000 3 17 0 -2.752120 1.828889 0.000000 4 17 0 -2.752120 -1.828889 0.000000 5 17 0 2.752120 1.828889 0.000000 6 17 0 2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 -1.786619 8 35 0 0.000000 0.000000 1.786619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466876 0.000000 3 Cl 2.093454 4.844075 0.000000 4 Cl 2.093454 4.844075 3.657778 0.000000 5 Cl 4.844075 2.093454 5.504239 6.608781 0.000000 6 Cl 4.844075 2.093454 6.608781 5.504239 3.657778 7 Br 2.489340 2.489340 3.756462 3.756462 3.756462 8 Br 2.489340 2.489340 3.756462 3.756462 3.756462 6 7 8 6 Cl 0.000000 7 Br 3.756462 0.000000 8 Br 3.756462 3.573238 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 1.733438 0.000000 0.000000 2 13 0 -1.733438 0.000000 0.000000 3 17 0 2.752120 1.828889 0.000000 4 17 0 2.752120 -1.828889 0.000000 5 17 0 -2.752120 1.828889 0.000000 6 17 0 -2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 1.786619 8 35 0 0.000000 0.000000 -1.786619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201106 0.2991385 0.2929048 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR2 CL4 MIXED OPT2||0,1|Al,-1.73343782,0.,0.|Al,1.73343782,0.,0.|Cl,-2.752 11972,1.82888905,0.|Cl,-2.75211972,-1.82888905,0.|Cl,2.75211972,1.8288 8905,0.|Cl,2.75211972,-1.82888905,0.|Br,0.,0.,-1.78661894|Br,0.,0.,1.7 8661894||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.406308|RMSD=4.49 9e-009|RMSF=3.049e-006|Dipole=0.,0.,0.|Quadrupole=-3.2333297,-2.094339 2,5.3276689,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:43:01 2014.