Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** 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; --------------------- Isomer 1 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.70272 0.48194 Al 0. 1.70272 0.48194 Cl 1.63463 0. 0.48246 Cl -1.63463 0. 0.48246 Cl 0. -2.73165 2.35124 Cl 0. 2.73165 2.35124 Br 0. -2.84343 -1.55538 Br 0. 2.84343 -1.55538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3604 estimate D2E/DX2 ! ! R2 R(1,4) 2.3604 estimate D2E/DX2 ! ! R3 R(1,5) 2.1338 estimate D2E/DX2 ! ! R4 R(1,7) 2.3349 estimate D2E/DX2 ! ! R5 R(2,3) 2.3604 estimate D2E/DX2 ! ! R6 R(2,4) 2.3604 estimate D2E/DX2 ! ! R7 R(2,6) 2.1338 estimate D2E/DX2 ! ! R8 R(2,8) 2.3349 estimate D2E/DX2 ! ! A1 A(3,1,4) 87.6622 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.3446 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.6475 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.3446 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.6475 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.9255 estimate D2E/DX2 ! ! A7 A(3,2,4) 87.6622 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.3446 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.6475 estimate D2E/DX2 ! ! A10 A(4,2,6) 110.3446 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.6475 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.9255 estimate D2E/DX2 ! ! A13 A(1,3,2) 92.3378 estimate D2E/DX2 ! ! A14 A(1,4,2) 92.3378 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0252 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -110.878 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 111.1826 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0252 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 110.878 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -111.1826 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0252 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 110.878 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.1826 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0252 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -110.878 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.1826 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 -1.702723 0.481936 2 13 0 0.000000 1.702723 0.481936 3 17 0 1.634629 0.000000 0.482455 4 17 0 -1.634629 0.000000 0.482455 5 17 0 0.000000 -2.731650 2.351244 6 17 0 0.000000 2.731650 2.351244 7 35 0 0.000000 -2.843429 -1.555379 8 35 0 0.000000 2.843429 -1.555379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405446 0.000000 3 Cl 2.360356 2.360356 0.000000 4 Cl 2.360356 2.360356 3.269258 0.000000 5 Cl 2.133777 4.812274 3.691381 3.691381 0.000000 6 Cl 4.812274 2.133777 3.691381 3.691381 5.463301 7 Br 2.334922 4.981782 3.861330 3.861330 3.908222 8 Br 4.981782 2.334922 3.861330 3.861330 6.807585 6 7 8 6 Cl 0.000000 7 Br 6.807585 0.000000 8 Br 3.908222 5.686858 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.702723 0.481939 2 13 0 0.000000 -1.702723 0.481939 3 17 0 -1.634629 0.000000 0.482458 4 17 0 1.634629 0.000000 0.482458 5 17 0 0.000000 2.731650 2.351247 6 17 0 0.000000 -2.731650 2.351247 7 35 0 0.000000 2.843429 -1.555376 8 35 0 0.000000 -2.843429 -1.555376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5141844 0.2360128 0.1837443 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 804.2577982875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.01D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41078146 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59008-101.59006-101.54097-101.54096 -56.17613 Alpha occ. eigenvalues -- -56.17611 -9.52449 -9.52443 -9.47391 -9.47388 Alpha occ. eigenvalues -- -7.28281 -7.28279 -7.28149 -7.28148 -7.27824 Alpha occ. eigenvalues -- -7.27821 -7.23379 -7.23379 -7.22884 -7.22884 Alpha occ. eigenvalues -- -7.22860 -7.22860 -4.26074 -4.26072 -2.81505 Alpha occ. eigenvalues -- -2.81505 -2.81392 -2.81390 -2.81221 -2.81220 Alpha occ. eigenvalues -- -0.90048 -0.87966 -0.83597 -0.83476 -0.77697 Alpha occ. eigenvalues -- -0.77641 -0.50664 -0.49867 -0.45543 -0.43156 Alpha occ. eigenvalues -- -0.42125 -0.41171 -0.40306 -0.39487 -0.38523 Alpha occ. eigenvalues -- -0.37210 -0.35461 -0.35190 -0.35109 -0.34941 Alpha occ. eigenvalues -- -0.32216 -0.32170 -0.31920 -0.31862 Alpha virt. eigenvalues -- -0.08556 -0.06927 -0.04522 0.00417 0.01239 Alpha virt. eigenvalues -- 0.01420 0.02446 0.03903 0.08109 0.11859 Alpha virt. eigenvalues -- 0.12815 0.14508 0.14725 0.17099 0.17697 Alpha virt. eigenvalues -- 0.19123 0.28906 0.32459 0.33262 0.33695 Alpha virt. eigenvalues -- 0.33956 0.36100 0.37559 0.38463 0.38559 Alpha virt. eigenvalues -- 0.42084 0.42609 0.44884 0.48146 0.48160 Alpha virt. eigenvalues -- 0.50636 0.50807 0.50809 0.53023 0.53356 Alpha virt. eigenvalues -- 0.53667 0.54264 0.56761 0.58774 0.59893 Alpha virt. eigenvalues -- 0.61073 0.61095 0.62397 0.63682 0.63739 Alpha virt. eigenvalues -- 0.64527 0.68887 0.74154 0.80254 0.80651 Alpha virt. eigenvalues -- 0.81825 0.84344 0.84386 0.85296 0.85375 Alpha virt. eigenvalues -- 0.85431 0.85439 0.88025 0.93519 0.93679 Alpha virt. eigenvalues -- 0.95600 0.95866 1.03096 1.04045 1.06715 Alpha virt. eigenvalues -- 1.11034 1.22618 1.22860 19.06551 19.39033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.253977 -0.034754 0.185751 0.185751 0.401589 -0.003504 2 Al -0.034754 11.253977 0.185751 0.185751 -0.003504 0.401589 3 Cl 0.185751 0.185751 16.954726 -0.048596 -0.015232 -0.015232 4 Cl 0.185751 0.185751 -0.048596 16.954726 -0.015232 -0.015232 5 Cl 0.401589 -0.003504 -0.015232 -0.015232 16.848723 0.000017 6 Cl -0.003504 0.401589 -0.015232 -0.015232 0.000017 16.848723 7 Br 0.425128 -0.002405 -0.015038 -0.015038 -0.014771 -0.000001 8 Br -0.002405 0.425128 -0.015038 -0.015038 -0.000001 -0.014771 7 8 1 Al 0.425128 -0.002405 2 Al -0.002405 0.425128 3 Cl -0.015038 -0.015038 4 Cl -0.015038 -0.015038 5 Cl -0.014771 -0.000001 6 Cl -0.000001 -0.014771 7 Br 6.791908 0.000006 8 Br 0.000006 6.791908 Mulliken charges: 1 1 Al 0.588467 2 Al 0.588467 3 Cl -0.217091 4 Cl -0.217091 5 Cl -0.201588 6 Cl -0.201588 7 Br -0.169788 8 Br -0.169788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.588467 2 Al 0.588467 3 Cl -0.217091 4 Cl -0.217091 5 Cl -0.201588 6 Cl -0.201588 7 Br -0.169788 8 Br -0.169788 Electronic spatial extent (au): = 2996.1482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2778 Tot= 0.2778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1220 YY= -117.2503 ZZ= -115.3103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1055 YY= -5.0227 ZZ= -3.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -119.4751 XYY= 0.0000 XXY= 0.0000 XXZ= -34.1855 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.7947 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.2532 YYYY= -3335.9970 ZZZZ= -1498.9488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -610.0094 XXZZ= -344.3866 YYZZ= -820.9601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.042577982875D+02 E-N=-7.191531957703D+03 KE= 2.329526892309D+03 Symmetry A1 KE= 1.052236512399D+03 Symmetry A2 KE= 1.118690552149D+02 Symmetry B1 KE= 4.820761328567D+02 Symmetry B2 KE= 6.833451918386D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4157. 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 0.001673090 -0.001406196 2 13 0.000000000 -0.001673090 -0.001406196 3 17 -0.009391529 0.000000000 0.000096590 4 17 0.009391529 0.000000000 0.000096590 5 17 0.000000000 0.006688472 -0.011912656 6 17 0.000000000 -0.006688472 -0.011912656 7 35 0.000000000 0.007404766 0.013222262 8 35 0.000000000 -0.007404766 0.013222262 ------------------------------------------------------------------- Cartesian Forces: Max 0.013222262 RMS 0.006514679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015154496 RMS 0.006010666 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 --- 0.00230 0.09997 0.09997 0.10663 0.12663 Eigenvalues --- 0.12663 0.12948 0.12948 0.12978 0.12978 Eigenvalues --- 0.13306 0.13876 0.16323 0.17220 0.17973 Eigenvalues --- 0.22880 0.22880 0.25000 RFO step: Lambda=-8.48723988D-03 EMin= 2.30000416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05493343 RMS(Int)= 0.00011402 Iteration 2 RMS(Cart)= 0.00016565 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000785 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46043 -0.00894 0.00000 -0.06616 -0.06616 4.39427 R2 4.46043 -0.00894 0.00000 -0.06616 -0.06616 4.39427 R3 4.03225 -0.01366 0.00000 -0.05757 -0.05757 3.97468 R4 4.41236 -0.01515 0.00000 -0.13973 -0.13973 4.27264 R5 4.46043 -0.00894 0.00000 -0.06616 -0.06616 4.39427 R6 4.46043 -0.00894 0.00000 -0.06616 -0.06616 4.39427 R7 4.03225 -0.01366 0.00000 -0.05757 -0.05757 3.97468 R8 4.41236 -0.01515 0.00000 -0.13973 -0.13973 4.27264 A1 1.52999 0.00411 0.00000 0.01697 0.01697 1.54697 A2 1.92588 -0.00090 0.00000 -0.00294 -0.00294 1.92293 A3 1.93116 -0.00070 0.00000 -0.00179 -0.00181 1.92936 A4 1.92588 -0.00090 0.00000 -0.00294 -0.00294 1.92293 A5 1.93116 -0.00070 0.00000 -0.00179 -0.00181 1.92936 A6 2.12800 0.00018 0.00000 -0.00203 -0.00205 2.12595 A7 1.52999 0.00411 0.00000 0.01697 0.01697 1.54697 A8 1.92588 -0.00090 0.00000 -0.00294 -0.00294 1.92293 A9 1.93116 -0.00070 0.00000 -0.00179 -0.00181 1.92936 A10 1.92588 -0.00090 0.00000 -0.00294 -0.00294 1.92293 A11 1.93116 -0.00070 0.00000 -0.00179 -0.00181 1.92936 A12 2.12800 0.00018 0.00000 -0.00203 -0.00205 2.12595 A13 1.61160 -0.00411 0.00000 -0.01697 -0.01697 1.59463 A14 1.61160 -0.00411 0.00000 -0.01697 -0.01697 1.59463 D1 -0.00044 -0.00007 0.00000 0.00096 0.00095 0.00051 D2 -1.93519 -0.00059 0.00000 -0.00208 -0.00208 -1.93726 D3 1.94050 0.00070 0.00000 0.00544 0.00544 1.94595 D4 0.00044 0.00007 0.00000 -0.00096 -0.00095 -0.00051 D5 1.93519 0.00059 0.00000 0.00208 0.00208 1.93726 D6 -1.94050 -0.00070 0.00000 -0.00544 -0.00544 -1.94595 D7 0.00044 0.00007 0.00000 -0.00096 -0.00095 -0.00051 D8 1.93519 0.00059 0.00000 0.00208 0.00208 1.93726 D9 -1.94050 -0.00070 0.00000 -0.00544 -0.00544 -1.94595 D10 -0.00044 -0.00007 0.00000 0.00096 0.00095 0.00051 D11 -1.93519 -0.00059 0.00000 -0.00208 -0.00208 -1.93726 D12 1.94050 0.00070 0.00000 0.00544 0.00544 1.94595 Item Value Threshold Converged? Maximum Force 0.015154 0.000450 NO RMS Force 0.006011 0.000300 NO Maximum Displacement 0.132317 0.001800 NO RMS Displacement 0.054869 0.001200 NO Predicted change in Energy=-4.517447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.663743 0.471910 2 13 0 0.000000 1.663743 0.471910 3 17 0 1.624561 0.000000 0.471313 4 17 0 -1.624561 0.000000 0.471313 5 17 0 0.000000 -2.676998 2.315067 6 17 0 0.000000 2.676998 2.315067 7 35 0 0.000000 -2.773410 -1.498034 8 35 0 0.000000 2.773410 -1.498034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.327486 0.000000 3 Cl 2.325347 2.325347 0.000000 4 Cl 2.325347 2.325347 3.249122 0.000000 5 Cl 2.103310 4.715853 3.633861 3.633861 0.000000 6 Cl 4.715853 2.103310 3.633861 3.633861 5.353997 7 Br 2.260982 4.854792 3.769527 3.769527 3.814320 8 Br 4.854792 2.260982 3.769527 3.769527 6.651819 6 7 8 6 Cl 0.000000 7 Br 6.651819 0.000000 8 Br 3.814320 5.546820 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.663743 0.458836 2 13 0 0.000000 -1.663743 0.458836 3 17 0 -1.624561 0.000000 0.458239 4 17 0 1.624561 0.000000 0.458239 5 17 0 0.000000 2.676998 2.301993 6 17 0 0.000000 -2.676998 2.301993 7 35 0 0.000000 2.773410 -1.511109 8 35 0 0.000000 -2.773410 -1.511109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373909 0.2466231 0.1928583 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 818.7078802268 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2684.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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41556020 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4209. 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 0.007090274 0.005298965 2 13 0.000000000 -0.007090274 0.005298965 3 17 -0.003468077 0.000000000 0.000369346 4 17 0.003468077 0.000000000 0.000369346 5 17 0.000000000 0.001871534 -0.002987898 6 17 0.000000000 -0.001871534 -0.002987898 7 35 0.000000000 -0.001640924 -0.002680412 8 35 0.000000000 0.001640924 -0.002680412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007090274 RMS 0.003066246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830481 RMS 0.001986526 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= -4.78D-03 DEPred=-4.52D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6209D-01 Trust test= 1.06D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09707 0.09997 0.10462 0.12663 Eigenvalues --- 0.13173 0.13173 0.13210 0.13210 0.13336 Eigenvalues --- 0.13772 0.13872 0.16197 0.17072 0.17905 Eigenvalues --- 0.21255 0.22880 0.24888 RFO step: Lambda=-9.91455703D-04 EMin= 2.29997297D-03 Quartic linear search produced a step of 0.08355. Iteration 1 RMS(Cart)= 0.02230448 RMS(Int)= 0.00006919 Iteration 2 RMS(Cart)= 0.00010997 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000979 ClnCor: largest displacement from symmetrization is 2.33D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39427 -0.00383 -0.00553 -0.03392 -0.03945 4.35482 R2 4.39427 -0.00383 -0.00553 -0.03392 -0.03945 4.35482 R3 3.97468 -0.00352 -0.00481 -0.01825 -0.02306 3.95162 R4 4.27264 0.00314 -0.01167 0.03135 0.01967 4.29231 R5 4.39427 -0.00383 -0.00553 -0.03392 -0.03945 4.35482 R6 4.39427 -0.00383 -0.00553 -0.03392 -0.03945 4.35482 R7 3.97468 -0.00352 -0.00481 -0.01825 -0.02306 3.95162 R8 4.27264 0.00314 -0.01167 0.03135 0.01967 4.29231 A1 1.54697 0.00257 0.00142 0.01237 0.01378 1.56075 A2 1.92293 -0.00082 -0.00025 -0.00374 -0.00398 1.91895 A3 1.92936 -0.00019 -0.00015 0.00026 0.00009 1.92945 A4 1.92293 -0.00082 -0.00025 -0.00374 -0.00398 1.91895 A5 1.92936 -0.00019 -0.00015 0.00026 0.00009 1.92945 A6 2.12595 0.00012 -0.00017 -0.00151 -0.00170 2.12426 A7 1.54697 0.00257 0.00142 0.01237 0.01378 1.56075 A8 1.92293 -0.00082 -0.00025 -0.00374 -0.00398 1.91895 A9 1.92936 -0.00019 -0.00015 0.00026 0.00009 1.92945 A10 1.92293 -0.00082 -0.00025 -0.00374 -0.00398 1.91895 A11 1.92936 -0.00019 -0.00015 0.00026 0.00009 1.92945 A12 2.12595 0.00012 -0.00017 -0.00151 -0.00170 2.12426 A13 1.59463 -0.00257 -0.00142 -0.01237 -0.01378 1.58084 A14 1.59463 -0.00257 -0.00142 -0.01237 -0.01378 1.58084 D1 0.00051 -0.00024 0.00008 0.00248 0.00255 0.00306 D2 -1.93726 -0.00026 -0.00017 0.00217 0.00200 -1.93526 D3 1.94595 0.00054 0.00045 0.00766 0.00812 1.95407 D4 -0.00051 0.00024 -0.00008 -0.00248 -0.00255 -0.00306 D5 1.93726 0.00026 0.00017 -0.00217 -0.00200 1.93526 D6 -1.94595 -0.00054 -0.00045 -0.00766 -0.00812 -1.95407 D7 -0.00051 0.00024 -0.00008 -0.00248 -0.00255 -0.00306 D8 1.93726 0.00026 0.00017 -0.00217 -0.00200 1.93526 D9 -1.94595 -0.00054 -0.00045 -0.00766 -0.00812 -1.95407 D10 0.00051 -0.00024 0.00008 0.00248 0.00255 0.00306 D11 -1.93726 -0.00026 -0.00017 0.00217 0.00200 -1.93526 D12 1.94595 0.00054 0.00045 0.00766 0.00812 1.95407 Item Value Threshold Converged? Maximum Force 0.003830 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.074465 0.001800 NO RMS Displacement 0.022251 0.001200 NO Predicted change in Energy=-5.393555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.637673 0.474949 2 13 0 0.000000 1.637673 0.474949 3 17 0 1.621299 0.000000 0.471425 4 17 0 -1.621299 0.000000 0.471425 5 17 0 0.000000 -2.637593 2.311490 6 17 0 0.000000 2.637593 2.311490 7 35 0 0.000000 -2.763833 -1.497608 8 35 0 0.000000 2.763833 -1.497608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.275346 0.000000 3 Cl 2.304473 2.304473 0.000000 4 Cl 2.304473 2.304473 3.242599 0.000000 5 Cl 2.091106 4.653040 3.601576 3.601576 0.000000 6 Cl 4.653040 2.091106 3.601576 3.601576 5.275186 7 Br 2.271391 4.823301 3.760914 3.760914 3.811190 8 Br 4.823301 2.271391 3.760914 3.760914 6.609435 6 7 8 6 Cl 0.000000 7 Br 6.609435 0.000000 8 Br 3.811190 5.527665 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.637673 0.461930 2 13 0 0.000000 -1.637673 0.461930 3 17 0 -1.621299 0.000000 0.458405 4 17 0 1.621299 0.000000 0.458405 5 17 0 0.000000 2.637593 2.298471 6 17 0 0.000000 -2.637593 2.298471 7 35 0 0.000000 2.763833 -1.510628 8 35 0 0.000000 -2.763833 -1.510628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385003 0.2500893 0.1950058 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.5590320919 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.69D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2684.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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41619811 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. 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 0.002985765 -0.000066626 2 13 0.000000000 -0.002985765 -0.000066626 3 17 -0.000115525 0.000000000 0.000019955 4 17 0.000115525 0.000000000 0.000019955 5 17 0.000000000 -0.000407611 0.000642460 6 17 0.000000000 0.000407611 0.000642460 7 35 0.000000000 -0.000431105 -0.000595789 8 35 0.000000000 0.000431105 -0.000595789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985765 RMS 0.000915273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380045 RMS 0.000629141 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.38D-04 DEPred=-5.39D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 8.4853D-01 2.8769D-01 Trust test= 1.18D+00 RLast= 9.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08206 0.09997 0.10299 0.12663 Eigenvalues --- 0.13266 0.13346 0.13346 0.13358 0.13407 Eigenvalues --- 0.13407 0.13862 0.15981 0.16950 0.17849 Eigenvalues --- 0.22007 0.22880 0.25483 RFO step: Lambda=-5.16198901D-05 EMin= 2.29930409D-03 Quartic linear search produced a step of 0.23523. Iteration 1 RMS(Cart)= 0.00845355 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 3.34D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35482 -0.00080 -0.00928 -0.00216 -0.01144 4.34338 R2 4.35482 -0.00080 -0.00928 -0.00216 -0.01144 4.34338 R3 3.95162 0.00076 -0.00543 0.00656 0.00114 3.95276 R4 4.29231 0.00073 0.00463 0.00076 0.00539 4.29770 R5 4.35482 -0.00080 -0.00928 -0.00216 -0.01144 4.34338 R6 4.35482 -0.00080 -0.00928 -0.00216 -0.01144 4.34338 R7 3.95162 0.00076 -0.00543 0.00656 0.00114 3.95276 R8 4.29231 0.00073 0.00463 0.00076 0.00539 4.29770 A1 1.56075 0.00138 0.00324 0.00528 0.00851 1.56926 A2 1.91895 -0.00024 -0.00094 -0.00017 -0.00111 1.91784 A3 1.92945 -0.00019 0.00002 -0.00054 -0.00052 1.92893 A4 1.91895 -0.00024 -0.00094 -0.00017 -0.00111 1.91784 A5 1.92945 -0.00019 0.00002 -0.00054 -0.00052 1.92893 A6 2.12426 -0.00011 -0.00040 -0.00185 -0.00226 2.12200 A7 1.56075 0.00138 0.00324 0.00528 0.00851 1.56926 A8 1.91895 -0.00024 -0.00094 -0.00017 -0.00111 1.91784 A9 1.92945 -0.00019 0.00002 -0.00054 -0.00052 1.92893 A10 1.91895 -0.00024 -0.00094 -0.00017 -0.00111 1.91784 A11 1.92945 -0.00019 0.00002 -0.00054 -0.00052 1.92893 A12 2.12426 -0.00011 -0.00040 -0.00185 -0.00226 2.12200 A13 1.58084 -0.00138 -0.00324 -0.00529 -0.00853 1.57231 A14 1.58084 -0.00138 -0.00324 -0.00529 -0.00853 1.57231 D1 0.00306 -0.00001 0.00060 0.00231 0.00290 0.00596 D2 -1.93526 -0.00026 0.00047 0.00048 0.00095 -1.93431 D3 1.95407 0.00030 0.00191 0.00377 0.00568 1.95975 D4 -0.00306 0.00001 -0.00060 -0.00231 -0.00290 -0.00596 D5 1.93526 0.00026 -0.00047 -0.00048 -0.00095 1.93431 D6 -1.95407 -0.00030 -0.00191 -0.00377 -0.00568 -1.95975 D7 -0.00306 0.00001 -0.00060 -0.00231 -0.00290 -0.00596 D8 1.93526 0.00026 -0.00047 -0.00048 -0.00095 1.93431 D9 -1.95407 -0.00030 -0.00191 -0.00377 -0.00568 -1.95975 D10 0.00306 -0.00001 0.00060 0.00231 0.00290 0.00596 D11 -1.93526 -0.00026 0.00047 0.00048 0.00095 -1.93431 D12 1.95407 0.00030 0.00191 0.00377 0.00568 1.95975 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.025569 0.001800 NO RMS Displacement 0.008453 0.001200 NO Predicted change in Energy=-5.180615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.626461 0.474874 2 13 0 0.000000 1.626461 0.474874 3 17 0 1.623979 0.000000 0.468023 4 17 0 -1.623979 0.000000 0.468023 5 17 0 0.000000 -2.624062 2.313362 6 17 0 0.000000 2.624062 2.313362 7 35 0 0.000000 -2.761284 -1.496004 8 35 0 0.000000 2.761284 -1.496004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252922 0.000000 3 Cl 2.298419 2.298419 0.000000 4 Cl 2.298419 2.298419 3.247959 0.000000 5 Cl 2.091709 4.631089 3.595593 3.595593 0.000000 6 Cl 4.631089 2.091709 3.595593 3.595593 5.248125 7 Br 2.274244 4.810059 3.757579 3.757579 3.811837 8 Br 4.810059 2.274244 3.757579 3.757579 6.596456 6 7 8 6 Cl 0.000000 7 Br 6.596456 0.000000 8 Br 3.811837 5.522568 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.626461 0.461499 2 13 0 0.000000 -1.626461 0.461499 3 17 0 -1.623979 0.000000 0.454648 4 17 0 1.623979 0.000000 0.454648 5 17 0 0.000000 2.624062 2.299987 6 17 0 0.000000 -2.624062 2.299987 7 35 0 0.000000 2.761284 -1.509379 8 35 0 0.000000 -2.761284 -1.509379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383618 0.2511542 0.1957266 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9397185615 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2684.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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41625920 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000762408 -0.000501618 2 13 0.000000000 -0.000762408 -0.000501618 3 17 0.000396227 0.000000000 -0.000012283 4 17 -0.000396227 0.000000000 -0.000012283 5 17 0.000000000 -0.000364334 0.000574789 6 17 0.000000000 0.000364334 0.000574789 7 35 0.000000000 -0.000085113 -0.000060889 8 35 0.000000000 0.000085113 -0.000060889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762408 RMS 0.000349298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678968 RMS 0.000244024 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.11D-05 DEPred=-5.18D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7550D-02 Trust test= 1.18D+00 RLast= 3.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.08096 0.09997 0.10193 0.12663 Eigenvalues --- 0.12843 0.13367 0.13460 0.13460 0.13525 Eigenvalues --- 0.13526 0.13849 0.15648 0.16900 0.17811 Eigenvalues --- 0.21644 0.22880 0.23206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.87078860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25904 -0.25904 Iteration 1 RMS(Cart)= 0.00357278 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34338 0.00003 -0.00296 0.00164 -0.00132 4.34206 R2 4.34338 0.00003 -0.00296 0.00164 -0.00132 4.34206 R3 3.95276 0.00068 0.00030 0.00281 0.00310 3.95586 R4 4.29770 0.00010 0.00140 -0.00007 0.00132 4.29902 R5 4.34338 0.00003 -0.00296 0.00164 -0.00132 4.34206 R6 4.34338 0.00003 -0.00296 0.00164 -0.00132 4.34206 R7 3.95276 0.00068 0.00030 0.00281 0.00310 3.95586 R8 4.29770 0.00010 0.00140 -0.00007 0.00132 4.29902 A1 1.56926 0.00048 0.00221 0.00121 0.00341 1.57267 A2 1.91784 -0.00006 -0.00029 0.00003 -0.00026 1.91758 A3 1.92893 -0.00007 -0.00014 -0.00005 -0.00019 1.92873 A4 1.91784 -0.00006 -0.00029 0.00003 -0.00026 1.91758 A5 1.92893 -0.00007 -0.00014 -0.00005 -0.00019 1.92873 A6 2.12200 -0.00008 -0.00058 -0.00064 -0.00123 2.12077 A7 1.56926 0.00048 0.00221 0.00121 0.00341 1.57267 A8 1.91784 -0.00006 -0.00029 0.00003 -0.00026 1.91758 A9 1.92893 -0.00007 -0.00014 -0.00005 -0.00019 1.92873 A10 1.91784 -0.00006 -0.00029 0.00003 -0.00026 1.91758 A11 1.92893 -0.00007 -0.00014 -0.00005 -0.00019 1.92873 A12 2.12200 -0.00008 -0.00058 -0.00064 -0.00123 2.12077 A13 1.57231 -0.00048 -0.00221 -0.00122 -0.00343 1.56888 A14 1.57231 -0.00048 -0.00221 -0.00122 -0.00343 1.56888 D1 0.00596 0.00001 0.00075 0.00173 0.00248 0.00844 D2 -1.93431 -0.00011 0.00025 0.00122 0.00147 -1.93284 D3 1.95975 0.00012 0.00147 0.00215 0.00362 1.96337 D4 -0.00596 -0.00001 -0.00075 -0.00173 -0.00248 -0.00844 D5 1.93431 0.00011 -0.00025 -0.00122 -0.00147 1.93284 D6 -1.95975 -0.00012 -0.00147 -0.00215 -0.00362 -1.96337 D7 -0.00596 -0.00001 -0.00075 -0.00173 -0.00248 -0.00844 D8 1.93431 0.00011 -0.00025 -0.00122 -0.00147 1.93284 D9 -1.95975 -0.00012 -0.00147 -0.00215 -0.00362 -1.96337 D10 0.00596 0.00001 0.00075 0.00173 0.00248 0.00844 D11 -1.93431 -0.00011 0.00025 0.00122 0.00147 -1.93284 D12 1.95975 0.00012 0.00147 0.00215 0.00362 1.96337 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.008955 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-6.181489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.623178 0.474379 2 13 0 0.000000 1.623178 0.474379 3 17 0 1.626259 0.000000 0.464679 4 17 0 -1.626259 0.000000 0.464679 5 17 0 0.000000 -2.619324 2.315522 6 17 0 0.000000 2.619324 2.315522 7 35 0 0.000000 -2.763170 -1.494324 8 35 0 0.000000 2.763170 -1.494324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246357 0.000000 3 Cl 2.297721 2.297721 0.000000 4 Cl 2.297721 2.297721 3.252517 0.000000 5 Cl 2.093349 4.624784 3.595997 3.595997 0.000000 6 Cl 4.624784 2.093349 3.595997 3.595997 5.238647 7 Br 2.274945 4.807894 3.757328 3.757328 3.812561 8 Br 4.807894 2.274945 3.757328 3.757328 6.594404 6 7 8 6 Cl 0.000000 7 Br 6.594404 0.000000 8 Br 3.812561 5.526339 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623178 0.460611 2 13 0 0.000000 -1.623178 0.460611 3 17 0 -1.626259 0.000000 0.450910 4 17 0 1.626259 0.000000 0.450910 5 17 0 0.000000 2.619324 2.301754 6 17 0 0.000000 -2.619324 2.301754 7 35 0 0.000000 2.763170 -1.508092 8 35 0 0.000000 -2.763170 -1.508092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382500 0.2511731 0.1958019 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0029429671 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2684.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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626634 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000022189 -0.000215965 2 13 0.000000000 -0.000022189 -0.000215965 3 17 0.000172445 0.000000000 0.000007839 4 17 -0.000172445 0.000000000 0.000007839 5 17 0.000000000 -0.000086400 0.000136777 6 17 0.000000000 0.000086400 0.000136777 7 35 0.000000000 0.000022790 0.000071348 8 35 0.000000000 -0.000022790 0.000071348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215965 RMS 0.000095182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161413 RMS 0.000060579 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.14D-06 DEPred=-6.18D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.4853D-01 3.8629D-02 Trust test= 1.16D+00 RLast= 1.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.08219 0.09997 0.10149 0.12662 Eigenvalues --- 0.12799 0.13370 0.13506 0.13507 0.13572 Eigenvalues --- 0.13574 0.13844 0.14823 0.16865 0.17794 Eigenvalues --- 0.19609 0.21943 0.22880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.18348322D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37898 -0.47671 0.09773 Iteration 1 RMS(Cart)= 0.00044218 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 6.49D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34206 0.00008 0.00062 0.00002 0.00063 4.34270 R2 4.34206 0.00008 0.00062 0.00002 0.00063 4.34270 R3 3.95586 0.00016 0.00106 -0.00011 0.00095 3.95681 R4 4.29902 -0.00007 -0.00003 -0.00051 -0.00054 4.29848 R5 4.34206 0.00008 0.00062 0.00002 0.00063 4.34270 R6 4.34206 0.00008 0.00062 0.00002 0.00063 4.34270 R7 3.95586 0.00016 0.00106 -0.00011 0.00095 3.95681 R8 4.29902 -0.00007 -0.00003 -0.00051 -0.00054 4.29848 A1 1.57267 0.00009 0.00046 0.00018 0.00064 1.57332 A2 1.91758 -0.00001 0.00001 -0.00009 -0.00008 1.91750 A3 1.92873 0.00000 -0.00002 0.00008 0.00006 1.92879 A4 1.91758 -0.00001 0.00001 -0.00009 -0.00008 1.91750 A5 1.92873 0.00000 -0.00002 0.00008 0.00006 1.92879 A6 2.12077 -0.00003 -0.00025 -0.00008 -0.00032 2.12045 A7 1.57267 0.00009 0.00046 0.00018 0.00064 1.57332 A8 1.91758 -0.00001 0.00001 -0.00009 -0.00008 1.91750 A9 1.92873 0.00000 -0.00002 0.00008 0.00006 1.92879 A10 1.91758 -0.00001 0.00001 -0.00009 -0.00008 1.91750 A11 1.92873 0.00000 -0.00002 0.00008 0.00006 1.92879 A12 2.12077 -0.00003 -0.00025 -0.00008 -0.00032 2.12045 A13 1.56888 -0.00009 -0.00047 -0.00017 -0.00064 1.56824 A14 1.56888 -0.00009 -0.00047 -0.00017 -0.00064 1.56824 D1 0.00844 -0.00001 0.00066 -0.00064 0.00001 0.00846 D2 -1.93284 -0.00002 0.00046 -0.00060 -0.00014 -1.93298 D3 1.96337 0.00003 0.00082 -0.00048 0.00034 1.96371 D4 -0.00844 0.00001 -0.00066 0.00064 -0.00001 -0.00846 D5 1.93284 0.00002 -0.00046 0.00060 0.00014 1.93298 D6 -1.96337 -0.00003 -0.00082 0.00048 -0.00034 -1.96371 D7 -0.00844 0.00001 -0.00066 0.00064 -0.00001 -0.00846 D8 1.93284 0.00002 -0.00046 0.00060 0.00014 1.93298 D9 -1.96337 -0.00003 -0.00082 0.00048 -0.00034 -1.96371 D10 0.00844 -0.00001 0.00066 -0.00064 0.00001 0.00846 D11 -1.93284 -0.00002 0.00046 -0.00060 -0.00014 -1.93298 D12 1.96337 0.00003 0.00082 -0.00048 0.00034 1.96371 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.092699D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2977 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.2977 -DE/DX = 0.0001 ! ! R3 R(1,5) 2.0933 -DE/DX = 0.0002 ! ! R4 R(1,7) 2.2749 -DE/DX = -0.0001 ! ! R5 R(2,3) 2.2977 -DE/DX = 0.0001 ! ! R6 R(2,4) 2.2977 -DE/DX = 0.0001 ! ! R7 R(2,6) 2.0933 -DE/DX = 0.0002 ! ! R8 R(2,8) 2.2749 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 90.1076 -DE/DX = 0.0001 ! ! A2 A(3,1,5) 109.8693 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5083 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8693 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5083 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.5112 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1076 -DE/DX = 0.0001 ! ! A8 A(3,2,6) 109.8693 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8693 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5083 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.5112 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8904 -DE/DX = -0.0001 ! ! A14 A(1,4,2) 89.8904 -DE/DX = -0.0001 ! ! D1 D(4,1,3,2) 0.4838 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7435 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.4929 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4838 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7435 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4929 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4838 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.7435 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4929 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4838 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7435 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.4929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.623178 0.474379 2 13 0 0.000000 1.623178 0.474379 3 17 0 1.626259 0.000000 0.464679 4 17 0 -1.626259 0.000000 0.464679 5 17 0 0.000000 -2.619324 2.315522 6 17 0 0.000000 2.619324 2.315522 7 35 0 0.000000 -2.763170 -1.494324 8 35 0 0.000000 2.763170 -1.494324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246357 0.000000 3 Cl 2.297721 2.297721 0.000000 4 Cl 2.297721 2.297721 3.252517 0.000000 5 Cl 2.093349 4.624784 3.595997 3.595997 0.000000 6 Cl 4.624784 2.093349 3.595997 3.595997 5.238647 7 Br 2.274945 4.807894 3.757328 3.757328 3.812561 8 Br 4.807894 2.274945 3.757328 3.757328 6.594404 6 7 8 6 Cl 0.000000 7 Br 6.594404 0.000000 8 Br 3.812561 5.526339 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623178 0.460611 2 13 0 0.000000 -1.623178 0.460611 3 17 0 -1.626259 0.000000 0.450910 4 17 0 1.626259 0.000000 0.450910 5 17 0 0.000000 2.619324 2.301754 6 17 0 0.000000 -2.619324 2.301754 7 35 0 0.000000 2.763170 -1.508092 8 35 0 0.000000 -2.763170 -1.508092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382500 0.2511731 0.1958019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59178-101.59176-101.53730-101.53730 -56.16343 Alpha occ. eigenvalues -- -56.16341 -9.52752 -9.52746 -9.47107 -9.47104 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28460 -7.28460 -7.28118 Alpha occ. eigenvalues -- -7.28115 -7.23068 -7.23068 -7.22602 -7.22602 Alpha occ. eigenvalues -- -7.22580 -7.22580 -4.25128 -4.25126 -2.80527 Alpha occ. eigenvalues -- -2.80527 -2.80447 -2.80444 -2.80277 -2.80276 Alpha occ. eigenvalues -- -0.91072 -0.88774 -0.83729 -0.83574 -0.78009 Alpha occ. eigenvalues -- -0.77935 -0.51132 -0.50843 -0.46397 -0.43584 Alpha occ. eigenvalues -- -0.42585 -0.41226 -0.41207 -0.40141 -0.38666 Alpha occ. eigenvalues -- -0.37256 -0.35490 -0.35263 -0.35072 -0.34945 Alpha occ. eigenvalues -- -0.32289 -0.32272 -0.31969 -0.31899 Alpha virt. eigenvalues -- -0.06376 -0.04757 -0.03210 0.01405 0.01972 Alpha virt. eigenvalues -- 0.02805 0.03045 0.05132 0.08364 0.11553 Alpha virt. eigenvalues -- 0.13385 0.14616 0.14935 0.17145 0.18200 Alpha virt. eigenvalues -- 0.19666 0.27897 0.32831 0.33008 0.33482 Alpha virt. eigenvalues -- 0.33670 0.34876 0.37520 0.37710 0.37837 Alpha virt. eigenvalues -- 0.40940 0.43189 0.43766 0.47848 0.47929 Alpha virt. eigenvalues -- 0.50574 0.51283 0.52097 0.53712 0.54164 Alpha virt. eigenvalues -- 0.54402 0.55274 0.55286 0.58689 0.61766 Alpha virt. eigenvalues -- 0.61968 0.63111 0.64137 0.65062 0.65102 Alpha virt. eigenvalues -- 0.66726 0.69180 0.74042 0.79907 0.80704 Alpha virt. eigenvalues -- 0.81582 0.84444 0.84526 0.85539 0.85669 Alpha virt. eigenvalues -- 0.85763 0.86040 0.89722 0.95232 0.95336 Alpha virt. eigenvalues -- 0.97372 0.97563 1.05773 1.06519 1.09222 Alpha virt. eigenvalues -- 1.14494 1.25527 1.25872 19.15940 19.51501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289918 -0.043716 0.199155 0.199155 0.420213 -0.004523 2 Al -0.043716 11.289918 0.199155 0.199155 -0.004523 0.420213 3 Cl 0.199155 0.199155 16.883974 -0.050255 -0.018420 -0.018420 4 Cl 0.199155 0.199155 -0.050255 16.883974 -0.018420 -0.018420 5 Cl 0.420213 -0.004523 -0.018420 -0.018420 16.823105 0.000022 6 Cl -0.004523 0.420213 -0.018420 -0.018420 0.000022 16.823105 7 Br 0.449311 -0.002332 -0.018081 -0.018081 -0.017281 -0.000003 8 Br -0.002332 0.449311 -0.018081 -0.018081 -0.000003 -0.017281 7 8 1 Al 0.449311 -0.002332 2 Al -0.002332 0.449311 3 Cl -0.018081 -0.018081 4 Cl -0.018081 -0.018081 5 Cl -0.017281 -0.000003 6 Cl -0.000003 -0.017281 7 Br 6.755560 0.000005 8 Br 0.000005 6.755560 Mulliken charges: 1 1 Al 0.492819 2 Al 0.492819 3 Cl -0.159028 4 Cl -0.159028 5 Cl -0.184694 6 Cl -0.184694 7 Br -0.149097 8 Br -0.149097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492819 2 Al 0.492819 3 Cl -0.159028 4 Cl -0.159028 5 Cl -0.184694 6 Cl -0.184694 7 Br -0.149097 8 Br -0.149097 Electronic spatial extent (au): = 2830.3595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1753 Tot= 0.1753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9060 YY= -116.8647 ZZ= -114.5020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5182 YY= -5.4405 ZZ= -3.0778 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0166 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7095 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.9217 YYYY= -3099.0662 ZZZZ= -1427.4171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9149 XXZZ= -330.3155 YYZZ= -767.8535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.260029429671D+02 E-N=-7.235434400705D+03 KE= 2.329925509238D+03 Symmetry A1 KE= 1.052370773294D+03 Symmetry A2 KE= 1.119187918622D+02 Symmetry B1 KE= 4.821010260710D+02 Symmetry B2 KE= 6.835349180110D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|Gen|Al2Br2Cl4|NS3012|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Isomer 1 Optimisation||0,1|Al,0.,-1.6231783703,0.4743792856|Al,0.,1.62317837 03,0.4743792856|Cl,1.6262587401,0.,0.464678625|Cl,-1.6262587401,0.,0.4 64678625|Cl,0.,-2.6193235732,2.3155216806|Cl,0.,2.6193235732,2.3155216 806|Br,0.,-2.7631696192,-1.4943242712|Br,0.,2.7631696192,-1.4943242712 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162663|RMSD=6.672e-009 |RMSF=9.518e-005|Dipole=0.,0.,0.068954|Quadrupole=6.3330886,-4.0448559 ,-2.2882327,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:02:46 2014.