Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105398/Gau-1831.inp" -scrdir="/home/scan-user-1/run/105398/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1832. 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: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8768544.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- JNN_AlCl2Brisomer6_opt_631Gpp ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.68644 Al 0. 0. 1.78685 Cl -1.83235 0. 3.08134 Cl 1.83235 0. 3.08134 Cl 0. -1.32476 0.61055 Cl 0. 1.32476 0.61055 Br 1.98217 0. -1.99756 Br -1.98217 0. -1.99756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.854 estimate D2E/DX2 ! ! R2 R(1,6) 1.854 estimate D2E/DX2 ! ! R3 R(1,7) 2.3766 estimate D2E/DX2 ! ! R4 R(1,8) 2.3766 estimate D2E/DX2 ! ! R5 R(2,3) 2.2435 estimate D2E/DX2 ! ! R6 R(2,4) 2.2435 estimate D2E/DX2 ! ! R7 R(2,5) 1.7716 estimate D2E/DX2 ! ! R8 R(2,6) 1.7716 estimate D2E/DX2 ! ! A1 A(5,1,6) 91.214 estimate D2E/DX2 ! ! A2 A(5,1,7) 112.7027 estimate D2E/DX2 ! ! A3 A(5,1,8) 112.7027 estimate D2E/DX2 ! ! A4 A(6,1,7) 112.7027 estimate D2E/DX2 ! ! A5 A(6,1,8) 112.7027 estimate D2E/DX2 ! ! A6 A(7,1,8) 113.0339 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.5203 estimate D2E/DX2 ! ! A8 A(3,2,5) 112.5263 estimate D2E/DX2 ! ! A9 A(3,2,6) 112.5263 estimate D2E/DX2 ! ! A10 A(4,2,5) 112.5263 estimate D2E/DX2 ! ! A11 A(4,2,6) 112.5263 estimate D2E/DX2 ! ! A12 A(5,2,6) 96.794 estimate D2E/DX2 ! ! A13 A(1,5,2) 85.996 estimate D2E/DX2 ! ! A14 A(1,6,2) 85.996 estimate D2E/DX2 ! ! D1 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,5,2) 115.2979 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -115.2979 estimate D2E/DX2 ! ! D4 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,6,2) -115.2979 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 115.2979 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 117.8461 estimate D2E/DX2 ! ! D8 D(4,2,5,1) -117.8461 estimate D2E/DX2 ! ! D9 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -117.8461 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 117.8461 estimate D2E/DX2 ! ! D12 D(5,2,6,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.686438 2 13 0 0.000000 0.000000 1.786851 3 17 0 -1.832348 0.000000 3.081340 4 17 0 1.832348 0.000000 3.081340 5 17 0 0.000000 -1.324763 0.610548 6 17 0 0.000000 1.324763 0.610548 7 35 0 1.982169 0.000000 -1.997565 8 35 0 -1.982169 0.000000 -1.997565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.473289 0.000000 3 Cl 4.189708 2.243480 0.000000 4 Cl 4.189708 2.243480 3.664697 0.000000 5 Cl 1.853961 1.771634 3.349226 3.349226 0.000000 6 Cl 1.853961 1.771634 3.349226 3.349226 2.649527 7 Br 2.376562 4.272095 6.351836 5.081114 3.533588 8 Br 2.376562 4.272095 5.081114 6.351836 3.533588 6 7 8 6 Cl 0.000000 7 Br 3.533588 0.000000 8 Br 3.533588 3.964339 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -0.686438 2 13 0 0.000000 0.000000 1.786851 3 17 0 0.000000 1.832348 3.081340 4 17 0 0.000000 -1.832348 3.081340 5 17 0 -1.324763 0.000000 0.610548 6 17 0 1.324763 0.000000 0.610548 7 35 0 0.000000 -1.982169 -1.997565 8 35 0 0.000000 1.982169 -1.997565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5169081 0.3282997 0.2224773 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 922.0325744022 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 705 LenP2D= 4387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.50D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.09377703 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.63827-101.63827-101.51780-101.51780 -56.15943 Alpha occ. eigenvalues -- -56.14729 -9.59390 -9.59386 -9.44968 -9.44968 Alpha occ. eigenvalues -- -7.34987 -7.34986 -7.34931 -7.34928 -7.34592 Alpha occ. eigenvalues -- -7.34588 -7.20941 -7.20939 -7.20484 -7.20482 Alpha occ. eigenvalues -- -7.20467 -7.20466 -4.26817 -4.26190 -2.82246 Alpha occ. eigenvalues -- -2.82217 -2.81753 -2.81652 -2.81567 -2.80854 Alpha occ. eigenvalues -- -1.07454 -1.00064 -0.81199 -0.80337 -0.77519 Alpha occ. eigenvalues -- -0.76587 -0.62497 -0.61701 -0.57567 -0.55230 Alpha occ. eigenvalues -- -0.49128 -0.48931 -0.41555 -0.39251 -0.37611 Alpha occ. eigenvalues -- -0.35716 -0.33803 -0.33564 -0.32508 -0.32441 Alpha occ. eigenvalues -- -0.32224 -0.31623 -0.31289 -0.30511 Alpha virt. eigenvalues -- -0.05827 -0.01819 0.00654 0.01042 0.01082 Alpha virt. eigenvalues -- 0.02100 0.02625 0.04783 0.07804 0.07830 Alpha virt. eigenvalues -- 0.12340 0.13182 0.14364 0.15730 0.16586 Alpha virt. eigenvalues -- 0.18833 0.22781 0.25216 0.25773 0.30740 Alpha virt. eigenvalues -- 0.31150 0.31164 0.32679 0.36758 0.37596 Alpha virt. eigenvalues -- 0.40127 0.41193 0.42033 0.45404 0.47316 Alpha virt. eigenvalues -- 0.48980 0.49513 0.52380 0.54651 0.55754 Alpha virt. eigenvalues -- 0.56375 0.59525 0.60760 0.61222 0.62779 Alpha virt. eigenvalues -- 0.63345 0.64576 0.66573 0.67128 0.70056 Alpha virt. eigenvalues -- 0.70890 0.75507 0.78464 0.80630 0.82290 Alpha virt. eigenvalues -- 0.85344 0.85727 0.87465 0.87588 0.88030 Alpha virt. eigenvalues -- 0.90912 0.92047 0.94735 0.98095 1.02657 Alpha virt. eigenvalues -- 1.02929 1.10056 1.13657 1.21874 1.26667 Alpha virt. eigenvalues -- 1.29112 1.39228 1.46441 19.31271 19.38802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.932173 -0.267373 -0.015592 -0.015592 0.262116 0.262116 2 Al -0.267373 11.885095 0.402945 0.402945 0.316111 0.316111 3 Cl -0.015592 0.402945 16.967163 -0.022301 -0.025422 -0.025422 4 Cl -0.015592 0.402945 -0.022301 16.967163 -0.025422 -0.025422 5 Cl 0.262116 0.316111 -0.025422 -0.025422 16.091874 -0.088279 6 Cl 0.262116 0.316111 -0.025422 -0.025422 -0.088279 16.091874 7 Br 0.442211 -0.014486 -0.000017 -0.000064 -0.023205 -0.023205 8 Br 0.442211 -0.014486 -0.000064 -0.000017 -0.023205 -0.023205 7 8 1 Al 0.442211 0.442211 2 Al -0.014486 -0.014486 3 Cl -0.000017 -0.000064 4 Cl -0.000064 -0.000017 5 Cl -0.023205 -0.023205 6 Cl -0.023205 -0.023205 7 Br 6.838843 -0.020507 8 Br -0.020507 6.838843 Mulliken charges: 1 1 Al -0.042271 2 Al -0.026863 3 Cl -0.281291 4 Cl -0.281291 5 Cl 0.515430 6 Cl 0.515430 7 Br -0.199572 8 Br -0.199572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.042271 2 Al -0.026863 3 Cl -0.281291 4 Cl -0.281291 5 Cl 0.515430 6 Cl 0.515430 7 Br -0.199572 8 Br -0.199572 Electronic spatial extent (au): = 2640.2791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7379 Tot= 0.7379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.9494 YY= -118.6085 ZZ= -129.0341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.5813 YY= -4.0778 ZZ= -14.5034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -178.0200 XYY= 0.0000 XXY= 0.0000 XXZ= -39.2523 XZZ= 0.0000 YZZ= 0.0000 YYZ= -55.0354 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.4716 YYYY= -1417.4284 ZZZZ= -2911.2687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -299.3328 XXZZ= -504.3975 YYZZ= -744.5297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.220325744022D+02 E-N=-7.427101608401D+03 KE= 2.332686014785D+03 Symmetry A1 KE= 1.233131588719D+03 Symmetry A2 KE= 9.296131743988D+01 Symmetry B1 KE= 5.029547185409D+02 Symmetry B2 KE= 5.036383900852D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4387. 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 0.000000000 -0.293147533 2 13 0.000000000 0.000000000 0.407772991 3 17 0.022384795 0.000000000 -0.018630409 4 17 -0.022384795 0.000000000 -0.018630409 5 17 0.000000000 -0.354628890 -0.049162533 6 17 0.000000000 0.354628890 -0.049162533 7 35 -0.013709124 0.000000000 0.010480213 8 35 0.013709124 0.000000000 0.010480213 ------------------------------------------------------------------- Cartesian Forces: Max 0.407772991 RMS 0.145897137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.271668563 RMS 0.083461245 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 --- 0.06560 0.09138 0.09138 0.12748 0.16657 Eigenvalues --- 0.16657 0.16933 0.16933 0.17577 0.17687 Eigenvalues --- 0.18173 0.18173 0.18517 0.25000 0.54151 Eigenvalues --- 0.55987 0.77290 0.79517 RFO step: Lambda=-2.46843340D-01 EMin= 6.55985471D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.04269524 RMS(Int)= 0.00008960 Iteration 2 RMS(Cart)= 0.00009088 RMS(Int)= 0.00005702 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005702 ClnCor: largest displacement from symmetrization is 2.90D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50348 0.20655 0.00000 0.13902 0.13895 3.64243 R2 3.50348 0.20655 0.00000 0.13902 0.13895 3.64243 R3 4.49105 -0.01722 0.00000 -0.02965 -0.02965 4.46140 R4 4.49105 -0.01722 0.00000 -0.02965 -0.02965 4.46140 R5 4.23956 -0.02903 0.00000 -0.04063 -0.04063 4.19893 R6 4.23956 -0.02903 0.00000 -0.04063 -0.04063 4.19893 R7 3.34790 0.27167 0.00000 0.15174 0.15182 3.49972 R8 3.34790 0.27167 0.00000 0.15174 0.15182 3.49972 A1 1.59199 0.02791 0.00000 0.01007 0.00989 1.60187 A2 1.96703 -0.00696 0.00000 -0.00309 -0.00305 1.96399 A3 1.96703 -0.00696 0.00000 -0.00309 -0.00305 1.96399 A4 1.96703 -0.00696 0.00000 -0.00309 -0.00305 1.96399 A5 1.96703 -0.00696 0.00000 -0.00309 -0.00305 1.96399 A6 1.97281 0.00314 0.00000 0.00297 0.00296 1.97577 A7 1.91149 0.00419 0.00000 0.00629 0.00629 1.91778 A8 1.96396 0.00326 0.00000 -0.00147 -0.00151 1.96244 A9 1.96396 0.00326 0.00000 -0.00147 -0.00151 1.96244 A10 1.96396 0.00326 0.00000 -0.00147 -0.00151 1.96244 A11 1.96396 0.00326 0.00000 -0.00147 -0.00151 1.96244 A12 1.68937 -0.01921 0.00000 -0.00161 -0.00144 1.68794 A13 1.50091 -0.00435 0.00000 -0.00423 -0.00422 1.49669 A14 1.50091 -0.00435 0.00000 -0.00423 -0.00422 1.49669 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01233 0.00396 0.00000 0.00066 0.00062 2.01294 D3 -2.01233 -0.00396 0.00000 -0.00066 -0.00062 -2.01294 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01233 -0.00396 0.00000 -0.00066 -0.00062 -2.01294 D6 2.01233 0.00396 0.00000 0.00066 0.00062 2.01294 D7 2.05680 -0.00536 0.00000 -0.00305 -0.00302 2.05378 D8 -2.05680 0.00536 0.00000 0.00305 0.00302 -2.05378 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.05680 0.00536 0.00000 0.00305 0.00302 -2.05378 D11 2.05680 -0.00536 0.00000 -0.00305 -0.00302 2.05378 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.271669 0.000450 NO RMS Force 0.083461 0.000300 NO Maximum Displacement 0.111850 0.001800 NO RMS Displacement 0.042675 0.001200 NO Predicted change in Energy=-1.130126D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.733061 2 13 0 0.000000 0.000000 1.839179 3 17 0 -1.818810 0.000000 3.115546 4 17 0 1.818810 0.000000 3.115546 5 17 0 0.000000 -1.383952 0.608539 6 17 0 0.000000 1.383952 0.608539 7 35 0 1.971010 0.000000 -2.032616 8 35 0 -1.971010 0.000000 -2.032616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.572240 0.000000 3 Cl 4.256742 2.221978 0.000000 4 Cl 4.256742 2.221978 3.637621 0.000000 5 Cl 1.927489 1.851971 3.392415 3.392415 0.000000 6 Cl 1.927489 1.851971 3.392415 3.392415 2.767904 7 Br 2.360873 4.344614 6.392676 5.150411 3.574339 8 Br 2.360873 4.344614 5.150411 6.392676 3.574339 6 7 8 6 Cl 0.000000 7 Br 3.574339 0.000000 8 Br 3.574339 3.942019 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -0.725228 2 13 0 0.000000 0.000000 1.847012 3 17 0 0.000000 1.818810 3.123379 4 17 0 0.000000 -1.818810 3.123379 5 17 0 -1.383952 0.000000 0.616373 6 17 0 1.383952 0.000000 0.616373 7 35 0 0.000000 -1.971010 -2.024782 8 35 0 0.000000 1.971010 -2.024782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5164894 0.3170636 0.2192993 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 904.4055218683 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 705 LenP2D= 4371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.11D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.21460782 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0087 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4371. 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 0.000000000 -0.210889154 2 13 0.000000000 0.000000000 0.292800914 3 17 0.019694235 0.000000000 -0.017224010 4 17 -0.019694235 0.000000000 -0.017224010 5 17 0.000000000 -0.242428259 -0.033287148 6 17 0.000000000 0.242428259 -0.033287148 7 35 -0.011591752 0.000000000 0.009555278 8 35 0.011591752 0.000000000 0.009555278 ------------------------------------------------------------------- Cartesian Forces: Max 0.292800914 RMS 0.102425990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187401101 RMS 0.057849023 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= -1.21D-01 DEPred=-1.13D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0019D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05659135 RMS(Int)= 0.03135909 Iteration 2 RMS(Cart)= 0.03048261 RMS(Int)= 0.00031043 Iteration 3 RMS(Cart)= 0.00001473 RMS(Int)= 0.00030988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030988 ClnCor: largest displacement from symmetrization is 3.38D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64243 0.14322 0.27790 0.00000 0.27753 3.91995 R2 3.64243 0.14322 0.27790 0.00000 0.27753 3.91995 R3 4.46140 -0.01494 -0.05930 0.00000 -0.05930 4.40210 R4 4.46140 -0.01494 -0.05930 0.00000 -0.05930 4.40210 R5 4.19893 -0.02601 -0.08127 0.00000 -0.08127 4.11766 R6 4.19893 -0.02601 -0.08127 0.00000 -0.08127 4.11766 R7 3.49972 0.18740 0.30363 0.00000 0.30401 3.80373 R8 3.49972 0.18740 0.30363 0.00000 0.30401 3.80373 A1 1.60187 0.01496 0.01977 0.00000 0.01878 1.62065 A2 1.96399 -0.00437 -0.00609 0.00000 -0.00585 1.95813 A3 1.96399 -0.00437 -0.00609 0.00000 -0.00585 1.95813 A4 1.96399 -0.00437 -0.00609 0.00000 -0.00585 1.95813 A5 1.96399 -0.00437 -0.00609 0.00000 -0.00585 1.95813 A6 1.97577 0.00372 0.00592 0.00000 0.00586 1.98163 A7 1.91778 0.00519 0.01258 0.00000 0.01261 1.93039 A8 1.96244 0.00211 -0.00303 0.00000 -0.00327 1.95917 A9 1.96244 0.00211 -0.00303 0.00000 -0.00327 1.95917 A10 1.96244 0.00211 -0.00303 0.00000 -0.00327 1.95917 A11 1.96244 0.00211 -0.00303 0.00000 -0.00327 1.95917 A12 1.68794 -0.01568 -0.00288 0.00000 -0.00192 1.68602 A13 1.49669 0.00036 -0.00845 0.00000 -0.00843 1.48826 A14 1.49669 0.00036 -0.00845 0.00000 -0.00843 1.48826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01294 0.00124 0.00123 0.00000 0.00102 2.01396 D3 -2.01294 -0.00124 -0.00123 0.00000 -0.00102 -2.01396 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01294 -0.00124 -0.00123 0.00000 -0.00102 -2.01396 D6 2.01294 0.00124 0.00123 0.00000 0.00102 2.01396 D7 2.05378 -0.00514 -0.00604 0.00000 -0.00585 2.04793 D8 -2.05378 0.00514 0.00604 0.00000 0.00585 -2.04793 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.05378 0.00514 0.00604 0.00000 0.00585 -2.04793 D11 2.05378 -0.00514 -0.00604 0.00000 -0.00585 2.04793 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.187401 0.000450 NO RMS Force 0.057849 0.000300 NO Maximum Displacement 0.224756 0.001800 NO RMS Displacement 0.085216 0.001200 NO Predicted change in Energy=-1.125184D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.825552 2 13 0 0.000000 0.000000 1.943211 3 17 0 -1.791463 0.000000 3.183606 4 17 0 1.791463 0.000000 3.183606 5 17 0 0.000000 -1.502888 0.604224 6 17 0 0.000000 1.502888 0.604224 7 35 0 1.948560 0.000000 -2.102131 8 35 0 -1.948560 0.000000 -2.102131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.768763 0.000000 3 Cl 4.391205 2.178972 0.000000 4 Cl 4.391205 2.178972 3.582926 0.000000 5 Cl 2.074351 2.012848 3.481554 3.481554 0.000000 6 Cl 2.074351 2.012848 3.481554 3.481554 3.005775 7 Br 2.329494 4.490176 6.475090 5.288071 3.657857 8 Br 2.329494 4.490176 5.288071 6.475090 3.657857 6 7 8 6 Cl 0.000000 7 Br 3.657857 0.000000 8 Br 3.657857 3.897120 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -0.802177 2 13 0 0.000000 0.000000 1.966586 3 17 0 0.000000 1.791463 3.206980 4 17 0 0.000000 -1.791463 3.206980 5 17 0 -1.502888 0.000000 0.627599 6 17 0 1.502888 0.000000 0.627599 7 35 0 0.000000 -1.948560 -2.078757 8 35 0 0.000000 1.948560 -2.078757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5147957 0.2961922 0.2130577 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 872.7100493085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.35221966 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4331. 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 0.000000000 -0.100941156 2 13 0.000000000 0.000000000 0.142870402 3 17 0.013277102 0.000000000 -0.013892287 4 17 -0.013277102 0.000000000 -0.013892287 5 17 0.000000000 -0.097754677 -0.014582816 6 17 0.000000000 0.097754677 -0.014582816 7 35 -0.006875214 0.000000000 0.007510481 8 35 0.006875214 0.000000000 0.007510481 ------------------------------------------------------------------- Cartesian Forces: Max 0.142870402 RMS 0.046135781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079501901 RMS 0.025043658 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68178. Iteration 1 RMS(Cart)= 0.05684254 RMS(Int)= 0.09932246 Iteration 2 RMS(Cart)= 0.06686452 RMS(Int)= 0.03094896 Iteration 3 RMS(Cart)= 0.02998580 RMS(Int)= 0.00076112 Iteration 4 RMS(Cart)= 0.00001736 RMS(Int)= 0.00076094 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076094 ClnCor: largest displacement from symmetrization is 5.61D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91995 0.06043 0.46674 0.00000 0.46590 4.38586 R2 3.91995 0.06043 0.46674 0.00000 0.46590 4.38586 R3 4.40210 -0.00987 -0.09973 0.00000 -0.09973 4.30238 R4 4.40210 -0.00987 -0.09973 0.00000 -0.09973 4.30238 R5 4.11766 -0.01882 -0.13668 0.00000 -0.13668 3.98098 R6 4.11766 -0.01882 -0.13668 0.00000 -0.13668 3.98098 R7 3.80373 0.07950 0.51128 0.00000 0.51213 4.31586 R8 3.80373 0.07950 0.51128 0.00000 0.51213 4.31586 A1 1.62065 -0.00029 0.03158 0.00000 0.02911 1.64976 A2 1.95813 -0.00158 -0.00985 0.00000 -0.00924 1.94889 A3 1.95813 -0.00158 -0.00985 0.00000 -0.00924 1.94889 A4 1.95813 -0.00158 -0.00985 0.00000 -0.00924 1.94889 A5 1.95813 -0.00158 -0.00985 0.00000 -0.00924 1.94889 A6 1.98163 0.00526 0.00985 0.00000 0.00969 1.99132 A7 1.93039 0.00727 0.02120 0.00000 0.02127 1.95166 A8 1.95917 0.00075 -0.00551 0.00000 -0.00612 1.95305 A9 1.95917 0.00075 -0.00551 0.00000 -0.00612 1.95305 A10 1.95917 0.00075 -0.00551 0.00000 -0.00612 1.95305 A11 1.95917 0.00075 -0.00551 0.00000 -0.00612 1.95305 A12 1.68602 -0.01262 -0.00323 0.00000 -0.00081 1.68520 A13 1.48826 0.00645 -0.01417 0.00000 -0.01415 1.47411 A14 1.48826 0.00645 -0.01417 0.00000 -0.01415 1.47411 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01396 -0.00228 0.00171 0.00000 0.00118 2.01515 D3 -2.01396 0.00228 -0.00171 0.00000 -0.00118 -2.01515 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01396 0.00228 -0.00171 0.00000 -0.00118 -2.01515 D6 2.01396 -0.00228 0.00171 0.00000 0.00118 2.01515 D7 2.04793 -0.00546 -0.00985 0.00000 -0.00939 2.03854 D8 -2.04793 0.00546 0.00985 0.00000 0.00939 -2.03854 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.04793 0.00546 0.00985 0.00000 0.00939 -2.03854 D11 2.04793 -0.00546 -0.00985 0.00000 -0.00939 2.03854 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.079502 0.000450 NO RMS Force 0.025044 0.000300 NO Maximum Displacement 0.381215 0.001800 NO RMS Displacement 0.142897 0.001200 NO Predicted change in Energy=-1.571033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.978850 2 13 0 0.000000 0.000000 2.116179 3 17 0 -1.744655 0.000000 3.296914 4 17 0 1.744655 0.000000 3.296914 5 17 0 0.000000 -1.704618 0.596218 6 17 0 0.000000 1.704618 0.596218 7 35 0 1.910440 0.000000 -2.217267 8 35 0 -1.910440 0.000000 -2.217267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.095029 0.000000 3 Cl 4.618006 2.106646 0.000000 4 Cl 4.618006 2.106646 3.489309 0.000000 5 Cl 2.320897 2.283857 3.639135 3.639135 0.000000 6 Cl 2.320897 2.283857 3.639135 3.639135 3.409236 7 Br 2.276721 4.735877 6.615581 5.516673 3.804103 8 Br 2.276721 4.735877 5.516673 6.615581 3.804103 6 7 8 6 Cl 0.000000 7 Br 3.804103 0.000000 8 Br 3.804103 3.820880 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -0.929722 2 13 0 0.000000 0.000000 2.165306 3 17 0 0.000000 1.744655 3.346042 4 17 0 0.000000 -1.744655 3.346042 5 17 0 -1.704618 0.000000 0.645346 6 17 0 1.704618 0.000000 0.645346 7 35 0 0.000000 -1.910440 -2.168140 8 35 0 0.000000 1.910440 -2.168140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5093691 0.2653401 0.2029330 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 828.0542025249 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= 5 SFac= 2.56D+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= 701 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.81D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.41055129 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4236. 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 0.000000000 -0.009372127 2 13 0.000000000 0.000000000 0.020579043 3 17 -0.001341347 0.000000000 -0.006230540 4 17 0.001341347 0.000000000 -0.006230540 5 17 0.000000000 0.011538023 -0.002571145 6 17 0.000000000 -0.011538023 -0.002571145 7 35 0.002780737 0.000000000 0.003198226 8 35 -0.002780737 0.000000000 0.003198226 ------------------------------------------------------------------- Cartesian Forces: Max 0.020579043 RMS 0.006150770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011860378 RMS 0.005480416 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06542 0.09138 0.09252 0.12671 0.14152 Eigenvalues --- 0.16933 0.17206 0.17206 0.17424 0.17571 Eigenvalues --- 0.18057 0.18057 0.18195 0.18580 0.25028 Eigenvalues --- 0.57116 0.61262 0.80570 RFO step: Lambda=-4.96457898D-03 EMin= 6.54160396D-02 Quartic linear search produced a step of -0.04796. Iteration 1 RMS(Cart)= 0.03584017 RMS(Int)= 0.00082906 Iteration 2 RMS(Cart)= 0.00077643 RMS(Int)= 0.00037100 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037100 ClnCor: largest displacement from symmetrization is 5.14D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38586 -0.00385 -0.02235 0.00078 -0.02160 4.36426 R2 4.38586 -0.00385 -0.02235 0.00078 -0.02160 4.36426 R3 4.30238 0.00059 0.00478 0.00306 0.00784 4.31022 R4 4.30238 0.00059 0.00478 0.00306 0.00784 4.31022 R5 3.98098 -0.00238 0.00656 -0.01724 -0.01068 3.97030 R6 3.98098 -0.00238 0.00656 -0.01724 -0.01068 3.97030 R7 4.31586 -0.00097 -0.02456 0.00724 -0.01730 4.29857 R8 4.31586 -0.00097 -0.02456 0.00724 -0.01730 4.29857 A1 1.64976 -0.01004 -0.00140 -0.04665 -0.04839 1.60136 A2 1.94889 -0.00042 0.00044 -0.00532 -0.00538 1.94351 A3 1.94889 -0.00042 0.00044 -0.00532 -0.00538 1.94351 A4 1.94889 -0.00042 0.00044 -0.00532 -0.00538 1.94351 A5 1.94889 -0.00042 0.00044 -0.00532 -0.00538 1.94351 A6 1.99132 0.00840 -0.00046 0.05009 0.04947 2.04079 A7 1.95166 0.01094 -0.00102 0.06323 0.06203 2.01369 A8 1.95305 -0.00058 0.00029 -0.00713 -0.00754 1.94551 A9 1.95305 -0.00058 0.00029 -0.00713 -0.00754 1.94551 A10 1.95305 -0.00058 0.00029 -0.00713 -0.00754 1.94551 A11 1.95305 -0.00058 0.00029 -0.00713 -0.00754 1.94551 A12 1.68520 -0.01186 0.00004 -0.05170 -0.05206 1.63314 A13 1.47411 0.01095 0.00068 0.04917 0.05023 1.52434 A14 1.47411 0.01095 0.00068 0.04917 0.05023 1.52434 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.01515 -0.00537 -0.00006 -0.02966 -0.02942 1.98572 D3 -2.01515 0.00537 0.00006 0.02966 0.02942 -1.98572 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01515 0.00537 0.00006 0.02966 0.02942 -1.98572 D6 2.01515 -0.00537 -0.00006 -0.02966 -0.02942 1.98572 D7 2.03854 -0.00687 0.00045 -0.03669 -0.03582 2.00271 D8 -2.03854 0.00687 -0.00045 0.03669 0.03582 -2.00271 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.03854 0.00687 -0.00045 0.03669 0.03582 -2.00271 D11 2.03854 -0.00687 0.00045 -0.03669 -0.03582 2.00271 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011860 0.000450 NO RMS Force 0.005480 0.000300 NO Maximum Displacement 0.088462 0.001800 NO RMS Displacement 0.035743 0.001200 NO Predicted change in Energy=-2.592400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.010403 2 13 0 0.000000 0.000000 2.155039 3 17 0 -1.775652 0.000000 3.278087 4 17 0 1.775652 0.000000 3.278087 5 17 0 0.000000 -1.657806 0.597490 6 17 0 0.000000 1.657806 0.597490 7 35 0 1.944019 0.000000 -2.203366 8 35 0 -1.944019 0.000000 -2.203366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.165442 0.000000 3 Cl 4.641561 2.100994 0.000000 4 Cl 4.641561 2.100994 3.551304 0.000000 5 Cl 2.309468 2.274704 3.617576 3.617576 0.000000 6 Cl 2.309468 2.274704 3.617576 3.617576 3.315612 7 Br 2.280870 4.772305 6.624370 5.484038 3.791085 8 Br 2.280870 4.772305 5.484038 6.624370 3.791085 6 7 8 6 Cl 0.000000 7 Br 3.791085 0.000000 8 Br 3.791085 3.888038 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -0.964149 2 13 0 0.000000 0.000000 2.201293 3 17 0 0.000000 1.775652 3.324341 4 17 0 0.000000 -1.775652 3.324341 5 17 0 -1.657806 0.000000 0.643744 6 17 0 1.657806 0.000000 0.643744 7 35 0 0.000000 -1.944019 -2.157111 8 35 0 0.000000 1.944019 -2.157111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007627 0.2685521 0.2016143 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 829.8557859276 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= 5 SFac= 2.56D+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= 701 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.51D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.41448193 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 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 0.000000000 -0.006185824 2 13 0.000000000 0.000000000 0.014002153 3 17 -0.000746994 0.000000000 -0.003722784 4 17 0.000746994 0.000000000 -0.003722784 5 17 0.000000000 0.004006638 -0.002789652 6 17 0.000000000 -0.004006638 -0.002789652 7 35 0.000481103 0.000000000 0.002604272 8 35 -0.000481103 0.000000000 0.002604272 ------------------------------------------------------------------- Cartesian Forces: Max 0.014002153 RMS 0.003679090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006604689 RMS 0.002906176 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.93D-03 DEPred=-2.59D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9491D-01 Trust test= 1.52D+00 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06543 0.08433 0.09138 0.09777 0.13260 Eigenvalues --- 0.14413 0.16631 0.16631 0.16933 0.17457 Eigenvalues --- 0.17457 0.17501 0.18189 0.18807 0.24879 Eigenvalues --- 0.56945 0.61751 0.80354 RFO step: Lambda=-4.04625310D-04 EMin= 6.54288753D-02 Quartic linear search produced a step of 1.01181. Iteration 1 RMS(Cart)= 0.03908418 RMS(Int)= 0.00136337 Iteration 2 RMS(Cart)= 0.00104641 RMS(Int)= 0.00089029 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00089029 ClnCor: largest displacement from symmetrization is 5.85D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36426 -0.00183 -0.02185 0.01099 -0.01099 4.35328 R2 4.36426 -0.00183 -0.02185 0.01099 -0.01099 4.35328 R3 4.31022 -0.00095 0.00793 -0.02656 -0.01862 4.29160 R4 4.31022 -0.00095 0.00793 -0.02656 -0.01862 4.29160 R5 3.97030 -0.00136 -0.01081 -0.00357 -0.01438 3.95593 R6 3.97030 -0.00136 -0.01081 -0.00357 -0.01438 3.95593 R7 4.29857 0.00153 -0.01750 0.01814 0.00076 4.29933 R8 4.29857 0.00153 -0.01750 0.01814 0.00076 4.29933 A1 1.60136 -0.00420 -0.04897 0.00238 -0.04759 1.55377 A2 1.94351 -0.00075 -0.00544 -0.00402 -0.01055 1.93296 A3 1.94351 -0.00075 -0.00544 -0.00402 -0.01055 1.93296 A4 1.94351 -0.00075 -0.00544 -0.00402 -0.01055 1.93296 A5 1.94351 -0.00075 -0.00544 -0.00402 -0.01055 1.93296 A6 2.04079 0.00502 0.05005 0.01113 0.06088 2.10167 A7 2.01369 0.00660 0.06276 0.01592 0.07833 2.09201 A8 1.94551 -0.00080 -0.00763 -0.00471 -0.01405 1.93146 A9 1.94551 -0.00080 -0.00763 -0.00471 -0.01405 1.93146 A10 1.94551 -0.00080 -0.00763 -0.00471 -0.01405 1.93146 A11 1.94551 -0.00080 -0.00763 -0.00471 -0.01405 1.93146 A12 1.63314 -0.00599 -0.05268 -0.00116 -0.05454 1.57860 A13 1.52434 0.00510 0.05082 -0.00061 0.05107 1.57541 A14 1.52434 0.00510 0.05082 -0.00061 0.05107 1.57541 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.98572 -0.00283 -0.02977 -0.00418 -0.03324 1.95248 D3 -1.98572 0.00283 0.02977 0.00418 0.03324 -1.95248 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.98572 0.00283 0.02977 0.00418 0.03324 -1.95248 D6 1.98572 -0.00283 -0.02977 -0.00418 -0.03324 1.95248 D7 2.00271 -0.00385 -0.03625 -0.00691 -0.04200 1.96072 D8 -2.00271 0.00385 0.03625 0.00691 0.04200 -1.96072 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.00271 0.00385 0.03625 0.00691 0.04200 -1.96072 D11 2.00271 -0.00385 -0.03625 -0.00691 -0.04200 1.96072 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006605 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.082260 0.001800 NO RMS Displacement 0.038899 0.001200 NO Predicted change in Energy=-1.578617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.046625 2 13 0 0.000000 0.000000 2.198569 3 17 0 -1.811679 0.000000 3.247419 4 17 0 1.811679 0.000000 3.247419 5 17 0 0.000000 -1.615006 0.596110 6 17 0 0.000000 1.615006 0.596110 7 35 0 1.970876 0.000000 -2.174972 8 35 0 -1.970876 0.000000 -2.174972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245194 0.000000 3 Cl 4.660579 2.093387 0.000000 4 Cl 4.660579 2.093387 3.623358 0.000000 5 Cl 2.303654 2.275108 3.594421 3.594421 0.000000 6 Cl 2.303654 2.275108 3.594421 3.594421 3.230012 7 Br 2.271017 4.797104 6.611357 5.424727 3.764504 8 Br 2.271017 4.797104 5.424727 6.611357 3.764504 6 7 8 6 Cl 0.000000 7 Br 3.764504 0.000000 8 Br 3.764504 3.941751 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.006425 2 13 0 0.000000 0.000000 2.238768 3 17 0 0.000000 1.811679 3.287619 4 17 0 0.000000 -1.811679 3.287619 5 17 0 -1.615006 0.000000 0.636310 6 17 0 1.615006 0.000000 0.636310 7 35 0 0.000000 -1.970876 -2.134772 8 35 0 0.000000 1.970876 -2.134772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4930258 0.2737581 0.2016431 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 831.7987077850 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= 5 SFac= 2.56D+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= 701 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.41609995 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4238. 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 0.000000000 0.001216058 2 13 0.000000000 0.000000000 0.004732410 3 17 -0.000721225 0.000000000 -0.000554277 4 17 0.000721225 0.000000000 -0.000554277 5 17 0.000000000 -0.002816811 -0.002334637 6 17 0.000000000 0.002816811 -0.002334637 7 35 0.001413390 0.000000000 -0.000085320 8 35 -0.001413390 0.000000000 -0.000085320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004732410 RMS 0.001531735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917364 RMS 0.001019964 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.62D-03 DEPred=-1.58D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5606D-01 Trust test= 1.02D+00 RLast= 1.85D-01 DXMaxT set to 5.56D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06543 0.07777 0.09138 0.09626 0.13924 Eigenvalues --- 0.14896 0.16051 0.16051 0.16815 0.16815 Eigenvalues --- 0.16933 0.17721 0.18833 0.19182 0.26316 Eigenvalues --- 0.56767 0.62321 0.80127 RFO step: Lambda=-1.85308092D-04 EMin= 6.54321945D-02 Quartic linear search produced a step of 0.04659. Iteration 1 RMS(Cart)= 0.00846207 RMS(Int)= 0.00004409 Iteration 2 RMS(Cart)= 0.00003514 RMS(Int)= 0.00002968 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002968 ClnCor: largest displacement from symmetrization is 4.70D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35328 -0.00002 -0.00051 0.00757 0.00705 4.36033 R2 4.35328 -0.00002 -0.00051 0.00757 0.00705 4.36033 R3 4.29160 0.00127 -0.00087 0.01451 0.01365 4.30525 R4 4.29160 0.00127 -0.00087 0.01451 0.01365 4.30525 R5 3.95593 0.00035 -0.00067 0.00054 -0.00013 3.95580 R6 3.95593 0.00035 -0.00067 0.00054 -0.00013 3.95580 R7 4.29933 0.00292 0.00004 0.01306 0.01310 4.31244 R8 4.29933 0.00292 0.00004 0.01306 0.01310 4.31244 A1 1.55377 0.00171 -0.00222 0.00334 0.00109 1.55486 A2 1.93296 -0.00076 -0.00049 -0.00349 -0.00401 1.92895 A3 1.93296 -0.00076 -0.00049 -0.00349 -0.00401 1.92895 A4 1.93296 -0.00076 -0.00049 -0.00349 -0.00401 1.92895 A5 1.93296 -0.00076 -0.00049 -0.00349 -0.00401 1.92895 A6 2.10167 0.00132 0.00284 0.00866 0.01150 2.11317 A7 2.09201 0.00160 0.00365 0.01112 0.01477 2.10678 A8 1.93146 -0.00059 -0.00065 -0.00378 -0.00449 1.92697 A9 1.93146 -0.00059 -0.00065 -0.00378 -0.00449 1.92697 A10 1.93146 -0.00059 -0.00065 -0.00378 -0.00449 1.92697 A11 1.93146 -0.00059 -0.00065 -0.00378 -0.00449 1.92697 A12 1.57860 0.00038 -0.00254 0.00081 -0.00175 1.57684 A13 1.57541 -0.00105 0.00238 -0.00207 0.00033 1.57574 A14 1.57541 -0.00105 0.00238 -0.00207 0.00033 1.57574 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95248 -0.00023 -0.00155 -0.00289 -0.00441 1.94807 D3 -1.95248 0.00023 0.00155 0.00289 0.00441 -1.94807 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95248 0.00023 0.00155 0.00289 0.00441 -1.94807 D6 1.95248 -0.00023 -0.00155 -0.00289 -0.00441 1.94807 D7 1.96072 -0.00058 -0.00196 -0.00437 -0.00628 1.95444 D8 -1.96072 0.00058 0.00196 0.00437 0.00628 -1.95444 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.96072 0.00058 0.00196 0.00437 0.00628 -1.95444 D11 1.96072 -0.00058 -0.00196 -0.00437 -0.00628 1.95444 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.024078 0.001800 NO RMS Displacement 0.008467 0.001200 NO Predicted change in Energy=-9.597773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.048691 2 13 0 0.000000 0.000000 2.204588 3 17 0 -1.819315 0.000000 3.239996 4 17 0 1.819315 0.000000 3.239996 5 17 0 0.000000 -1.618518 0.595824 6 17 0 0.000000 1.618518 0.595824 7 35 0 1.983617 0.000000 -2.169240 8 35 0 -1.983617 0.000000 -2.169240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253279 0.000000 3 Cl 4.658621 2.093318 0.000000 4 Cl 4.658621 2.093318 3.638631 0.000000 5 Cl 2.307386 2.282043 3.594601 3.594601 0.000000 6 Cl 2.307386 2.282043 3.594601 3.594601 3.237036 7 Br 2.278238 4.802615 6.612272 5.411731 3.768278 8 Br 2.278238 4.802615 5.411731 6.612272 3.768278 6 7 8 6 Cl 0.000000 7 Br 3.768278 0.000000 8 Br 3.768278 3.967234 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.009653 2 13 0 0.000000 0.000000 2.243626 3 17 0 0.000000 1.819315 3.279035 4 17 0 0.000000 -1.819315 3.279035 5 17 0 -1.618518 0.000000 0.634863 6 17 0 1.618518 0.000000 0.634863 7 35 0 0.000000 -1.983617 -2.130202 8 35 0 0.000000 1.983617 -2.130202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4879391 0.2745880 0.2013604 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.7763588696 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= 5 SFac= 2.56D+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= 701 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.41622544 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4238. 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 0.000000000 0.000779417 2 13 0.000000000 0.000000000 0.002809659 3 17 -0.000331642 0.000000000 -0.000295418 4 17 0.000331642 0.000000000 -0.000295418 5 17 0.000000000 -0.001593639 -0.002099452 6 17 0.000000000 0.001593639 -0.002099452 7 35 -0.000486385 0.000000000 0.000600333 8 35 0.000486385 0.000000000 0.000600333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809659 RMS 0.000999685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921020 RMS 0.000706103 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.25D-04 DEPred=-9.60D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 9.3518D-01 1.1814D-01 Trust test= 1.31D+00 RLast= 3.94D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05615 0.06543 0.09138 0.12442 0.13785 Eigenvalues --- 0.13974 0.16045 0.16045 0.16777 0.16777 Eigenvalues --- 0.16933 0.17141 0.18879 0.19238 0.23910 Eigenvalues --- 0.56776 0.58975 0.80131 RFO step: Lambda=-8.42759135D-05 EMin= 5.61461147D-02 Quartic linear search produced a step of 0.46407. Iteration 1 RMS(Cart)= 0.00929406 RMS(Int)= 0.00003483 Iteration 2 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36033 -0.00071 0.00327 0.00225 0.00552 4.36585 R2 4.36033 -0.00071 0.00327 0.00225 0.00552 4.36585 R3 4.30525 -0.00072 0.00633 -0.01128 -0.00495 4.30030 R4 4.30525 -0.00072 0.00633 -0.01128 -0.00495 4.30030 R5 3.95580 0.00014 -0.00006 0.00000 -0.00006 3.95573 R6 3.95580 0.00014 -0.00006 0.00000 -0.00006 3.95573 R7 4.31244 0.00192 0.00608 0.00872 0.01480 4.32724 R8 4.31244 0.00192 0.00608 0.00872 0.01480 4.32724 A1 1.55486 0.00160 0.00051 0.00442 0.00492 1.55978 A2 1.92895 -0.00050 -0.00186 -0.00285 -0.00471 1.92425 A3 1.92895 -0.00050 -0.00186 -0.00285 -0.00471 1.92425 A4 1.92895 -0.00050 -0.00186 -0.00285 -0.00471 1.92425 A5 1.92895 -0.00050 -0.00186 -0.00285 -0.00471 1.92425 A6 2.11317 0.00061 0.00534 0.00616 0.01150 2.12467 A7 2.10678 0.00081 0.00685 0.00872 0.01558 2.12236 A8 1.92697 -0.00034 -0.00208 -0.00313 -0.00522 1.92175 A9 1.92697 -0.00034 -0.00208 -0.00313 -0.00522 1.92175 A10 1.92697 -0.00034 -0.00208 -0.00313 -0.00522 1.92175 A11 1.92697 -0.00034 -0.00208 -0.00313 -0.00522 1.92175 A12 1.57684 0.00041 -0.00081 0.00149 0.00067 1.57751 A13 1.57574 -0.00100 0.00015 -0.00295 -0.00279 1.57295 A14 1.57574 -0.00100 0.00015 -0.00295 -0.00279 1.57295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94807 0.00003 -0.00205 -0.00169 -0.00374 1.94432 D3 -1.94807 -0.00003 0.00205 0.00169 0.00374 -1.94432 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94807 -0.00003 0.00205 0.00169 0.00374 -1.94432 D6 1.94807 0.00003 -0.00205 -0.00169 -0.00374 1.94432 D7 1.95444 -0.00026 -0.00291 -0.00326 -0.00616 1.94828 D8 -1.95444 0.00026 0.00291 0.00326 0.00616 -1.94828 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95444 0.00026 0.00291 0.00326 0.00616 -1.94828 D11 1.95444 -0.00026 -0.00291 -0.00326 -0.00616 1.94828 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.023437 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-5.542795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.048984 2 13 0 0.000000 0.000000 2.207365 3 17 0 -1.827295 0.000000 3.228555 4 17 0 1.827295 0.000000 3.228555 5 17 0 0.000000 -1.624613 0.593622 6 17 0 0.000000 1.624613 0.593622 7 35 0 1.987740 0.000000 -2.156838 8 35 0 -1.987740 0.000000 -2.156838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.256349 0.000000 3 Cl 4.651489 2.093283 0.000000 4 Cl 4.651489 2.093283 3.654590 0.000000 5 Cl 2.310308 2.289877 3.594614 3.594614 0.000000 6 Cl 2.310308 2.289877 3.594614 3.594614 3.249227 7 Br 2.275621 4.795558 6.599769 5.387783 3.762380 8 Br 2.275621 4.795558 5.387783 6.599769 3.762380 6 7 8 6 Cl 0.000000 7 Br 3.762380 0.000000 8 Br 3.762380 3.975479 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.012608 2 13 0 0.000000 0.000000 2.243741 3 17 0 0.000000 1.827295 3.264931 4 17 0 0.000000 -1.827295 3.264931 5 17 0 -1.624613 0.000000 0.629998 6 17 0 1.624613 0.000000 0.629998 7 35 0 0.000000 -1.987740 -2.120462 8 35 0 0.000000 1.987740 -2.120462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851280 0.2763659 0.2020530 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.2979263121 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= 5 SFac= 2.56D+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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) 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=37771532. 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) = -2352.41628948 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000000000 0.002214919 2 13 0.000000000 0.000000000 0.000846555 3 17 0.000047443 0.000000000 -0.000010186 4 17 -0.000047443 0.000000000 -0.000010186 5 17 0.000000000 -0.000103527 -0.001522997 6 17 0.000000000 0.000103527 -0.001522997 7 35 -0.000049113 0.000000000 0.000002446 8 35 0.000049113 0.000000000 0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214919 RMS 0.000654871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163713 RMS 0.000405749 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.40D-05 DEPred=-5.54D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 9.3518D-01 1.1100D-01 Trust test= 1.16D+00 RLast= 3.70D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05858 0.06542 0.09138 0.11654 0.13409 Eigenvalues --- 0.13998 0.16077 0.16077 0.16761 0.16761 Eigenvalues --- 0.16933 0.16944 0.18903 0.19273 0.21816 Eigenvalues --- 0.56195 0.56798 0.80148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.43554760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17575 -0.17575 Iteration 1 RMS(Cart)= 0.00306441 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36585 -0.00116 0.00097 -0.00261 -0.00164 4.36421 R2 4.36585 -0.00116 0.00097 -0.00261 -0.00164 4.36421 R3 4.30030 -0.00004 -0.00087 0.00126 0.00039 4.30069 R4 4.30030 -0.00004 -0.00087 0.00126 0.00039 4.30069 R5 3.95573 -0.00005 -0.00001 -0.00011 -0.00013 3.95561 R6 3.95573 -0.00005 -0.00001 -0.00011 -0.00013 3.95561 R7 4.32724 0.00074 0.00260 0.00052 0.00312 4.33036 R8 4.32724 0.00074 0.00260 0.00052 0.00312 4.33036 A1 1.55978 0.00097 0.00086 0.00358 0.00445 1.56424 A2 1.92425 -0.00017 -0.00083 -0.00027 -0.00110 1.92314 A3 1.92425 -0.00017 -0.00083 -0.00027 -0.00110 1.92314 A4 1.92425 -0.00017 -0.00083 -0.00027 -0.00110 1.92314 A5 1.92425 -0.00017 -0.00083 -0.00027 -0.00110 1.92314 A6 2.12467 -0.00003 0.00202 -0.00115 0.00087 2.12554 A7 2.12236 -0.00003 0.00274 -0.00108 0.00166 2.12403 A8 1.92175 -0.00001 -0.00092 -0.00005 -0.00097 1.92078 A9 1.92175 -0.00001 -0.00092 -0.00005 -0.00097 1.92078 A10 1.92175 -0.00001 -0.00092 -0.00005 -0.00097 1.92078 A11 1.92175 -0.00001 -0.00092 -0.00005 -0.00097 1.92078 A12 1.57751 0.00011 0.00012 0.00221 0.00232 1.57983 A13 1.57295 -0.00054 -0.00049 -0.00289 -0.00339 1.56956 A14 1.57295 -0.00054 -0.00049 -0.00289 -0.00339 1.56956 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94432 0.00018 -0.00066 0.00107 0.00041 1.94474 D3 -1.94432 -0.00018 0.00066 -0.00107 -0.00041 -1.94474 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94432 -0.00018 0.00066 -0.00107 -0.00041 -1.94474 D6 1.94432 0.00018 -0.00066 0.00107 0.00041 1.94474 D7 1.94828 0.00003 -0.00108 0.00081 -0.00028 1.94800 D8 -1.94828 -0.00003 0.00108 -0.00081 0.00028 -1.94800 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94828 -0.00003 0.00108 -0.00081 0.00028 -1.94800 D11 1.94828 0.00003 -0.00108 0.00081 -0.00028 1.94800 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.007337 0.001800 NO RMS Displacement 0.003066 0.001200 NO Predicted change in Energy=-8.805014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.045870 2 13 0 0.000000 0.000000 2.205520 3 17 0 -1.828085 0.000000 3.225158 4 17 0 1.828085 0.000000 3.225158 5 17 0 0.000000 -1.627656 0.592501 6 17 0 0.000000 1.627656 0.592501 7 35 0 1.988402 0.000000 -2.152955 8 35 0 -1.988402 0.000000 -2.152955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251391 0.000000 3 Cl 4.645813 2.093217 0.000000 4 Cl 4.645813 2.093217 3.656171 0.000000 5 Cl 2.309442 2.291527 3.594725 3.594725 0.000000 6 Cl 2.309442 2.291527 3.594725 3.594725 3.255313 7 Br 2.275826 4.790622 6.594671 5.380503 3.760391 8 Br 2.275826 4.790622 5.380503 6.594671 3.760391 6 7 8 6 Cl 0.000000 7 Br 3.760391 0.000000 8 Br 3.760391 3.976805 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.010315 2 13 0 0.000000 0.000000 2.241075 3 17 0 0.000000 1.828085 3.260713 4 17 0 0.000000 -1.828085 3.260713 5 17 0 -1.627656 0.000000 0.628056 6 17 0 1.627656 0.000000 0.628056 7 35 0 0.000000 -1.988402 -2.117401 8 35 0 0.000000 1.988402 -2.117401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4845186 0.2769554 0.2023739 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.3543143912 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= 5 SFac= 2.56D+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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41630271 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000000000 0.001854795 2 13 0.000000000 0.000000000 0.000715731 3 17 0.000073815 0.000000000 0.000010666 4 17 -0.000073815 0.000000000 0.000010666 5 17 0.000000000 0.000353927 -0.001272361 6 17 0.000000000 -0.000353927 -0.001272361 7 35 -0.000074848 0.000000000 -0.000023567 8 35 0.000074848 0.000000000 -0.000023567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854795 RMS 0.000557685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109206 RMS 0.000314945 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.32D-05 DEPred=-8.81D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-03 DXNew= 9.3518D-01 2.7889D-02 Trust test= 1.50D+00 RLast= 9.30D-03 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05766 0.06541 0.09138 0.10653 0.13916 Eigenvalues --- 0.13975 0.15812 0.16121 0.16121 0.16780 Eigenvalues --- 0.16780 0.16933 0.18331 0.18881 0.19534 Eigenvalues --- 0.45568 0.56813 0.80160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.23211241D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15511 -1.22833 0.07322 Iteration 1 RMS(Cart)= 0.00357027 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36421 -0.00111 -0.00229 -0.00350 -0.00579 4.35842 R2 4.36421 -0.00111 -0.00229 -0.00350 -0.00579 4.35842 R3 4.30069 -0.00005 0.00081 -0.00054 0.00027 4.30096 R4 4.30069 -0.00005 0.00081 -0.00054 0.00027 4.30096 R5 3.95561 -0.00006 -0.00014 -0.00022 -0.00036 3.95525 R6 3.95561 -0.00006 -0.00014 -0.00022 -0.00036 3.95525 R7 4.33036 0.00048 0.00252 0.00021 0.00272 4.33308 R8 4.33036 0.00048 0.00252 0.00021 0.00272 4.33308 A1 1.56424 0.00048 0.00478 0.00042 0.00521 1.56945 A2 1.92314 -0.00005 -0.00093 -0.00019 -0.00112 1.92202 A3 1.92314 -0.00005 -0.00093 -0.00019 -0.00112 1.92202 A4 1.92314 -0.00005 -0.00093 -0.00019 -0.00112 1.92202 A5 1.92314 -0.00005 -0.00093 -0.00019 -0.00112 1.92202 A6 2.12554 -0.00011 0.00017 0.00035 0.00052 2.12606 A7 2.12403 -0.00009 0.00078 0.00121 0.00199 2.12602 A8 1.92078 0.00007 -0.00074 -0.00016 -0.00090 1.91988 A9 1.92078 0.00007 -0.00074 -0.00016 -0.00090 1.91988 A10 1.92078 0.00007 -0.00074 -0.00016 -0.00090 1.91988 A11 1.92078 0.00007 -0.00074 -0.00016 -0.00090 1.91988 A12 1.57983 -0.00025 0.00263 -0.00129 0.00133 1.58116 A13 1.56956 -0.00012 -0.00371 0.00044 -0.00327 1.56629 A14 1.56956 -0.00012 -0.00371 0.00044 -0.00327 1.56629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94474 0.00013 0.00075 -0.00007 0.00068 1.94542 D3 -1.94474 -0.00013 -0.00075 0.00007 -0.00068 -1.94542 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94474 -0.00013 -0.00075 0.00007 -0.00068 -1.94542 D6 1.94474 0.00013 0.00075 -0.00007 0.00068 1.94542 D7 1.94800 -0.00001 0.00013 -0.00071 -0.00058 1.94743 D8 -1.94800 0.00001 -0.00013 0.00071 0.00058 -1.94743 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94800 0.00001 -0.00013 0.00071 0.00058 -1.94743 D11 1.94800 -0.00001 0.00013 -0.00071 -0.00058 1.94743 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.009161 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-8.759327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.041467 2 13 0 0.000000 0.000000 2.203437 3 17 0 -1.828935 0.000000 3.221163 4 17 0 1.828935 0.000000 3.221163 5 17 0 0.000000 -1.629755 0.590488 6 17 0 0.000000 1.629755 0.590488 7 35 0 1.988815 0.000000 -2.148107 8 35 0 -1.988815 0.000000 -2.148107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244904 0.000000 3 Cl 4.638428 2.093029 0.000000 4 Cl 4.638428 2.093029 3.657869 0.000000 5 Cl 2.306377 2.292969 3.594657 3.594657 0.000000 6 Cl 2.306377 2.292969 3.594657 3.594657 3.259510 7 Br 2.275969 4.784488 6.588192 5.371651 3.756513 8 Br 2.275969 4.784488 5.371651 6.588192 3.756513 6 7 8 6 Cl 0.000000 7 Br 3.756513 0.000000 8 Br 3.756513 3.977629 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.006919 2 13 0 0.000000 0.000000 2.237985 3 17 0 0.000000 1.828935 3.255711 4 17 0 0.000000 -1.828935 3.255711 5 17 0 -1.629755 0.000000 0.625035 6 17 0 1.629755 0.000000 0.625035 7 35 0 0.000000 -1.988815 -2.113560 8 35 0 0.000000 1.988815 -2.113560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4840758 0.2777439 0.2027948 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.6414552824 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41631530 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 0.001130579 2 13 0.000000000 0.000000000 0.000611068 3 17 0.000082968 0.000000000 0.000049451 4 17 -0.000082968 0.000000000 0.000049451 5 17 0.000000000 0.000506240 -0.000833007 6 17 0.000000000 -0.000506240 -0.000833007 7 35 -0.000052725 0.000000000 -0.000087267 8 35 0.000052725 0.000000000 -0.000087267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130579 RMS 0.000386837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742039 RMS 0.000235772 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.26D-05 DEPred=-8.76D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 9.3518D-01 3.6545D-02 Trust test= 1.44D+00 RLast= 1.22D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05806 0.06540 0.07983 0.09138 0.13839 Eigenvalues --- 0.13952 0.14840 0.16173 0.16173 0.16790 Eigenvalues --- 0.16790 0.16933 0.17437 0.18860 0.19920 Eigenvalues --- 0.40035 0.56827 0.80167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.94791735D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.69592 -3.17167 1.44853 0.02722 Iteration 1 RMS(Cart)= 0.00148775 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35842 -0.00074 -0.00756 -0.00037 -0.00793 4.35049 R2 4.35842 -0.00074 -0.00756 -0.00037 -0.00793 4.35049 R3 4.30096 0.00000 0.00002 0.00049 0.00052 4.30147 R4 4.30096 0.00000 0.00002 0.00049 0.00052 4.30147 R5 3.95525 -0.00005 -0.00042 -0.00016 -0.00057 3.95468 R6 3.95525 -0.00005 -0.00042 -0.00016 -0.00057 3.95468 R7 4.33308 0.00030 -0.00038 0.00161 0.00123 4.33431 R8 4.33308 0.00030 -0.00038 0.00161 0.00123 4.33431 A1 1.56945 -0.00002 0.00214 0.00006 0.00219 1.57163 A2 1.92202 0.00007 -0.00015 0.00033 0.00018 1.92220 A3 1.92202 0.00007 -0.00015 0.00033 0.00018 1.92220 A4 1.92202 0.00007 -0.00015 0.00033 0.00018 1.92220 A5 1.92202 0.00007 -0.00015 0.00033 0.00018 1.92220 A6 2.12606 -0.00021 -0.00072 -0.00103 -0.00175 2.12430 A7 2.12602 -0.00017 0.00050 -0.00044 0.00006 2.12608 A8 1.91988 0.00015 0.00006 0.00030 0.00036 1.92024 A9 1.91988 0.00015 0.00006 0.00030 0.00036 1.92024 A10 1.91988 0.00015 0.00006 0.00030 0.00036 1.92024 A11 1.91988 0.00015 0.00006 0.00030 0.00036 1.92024 A12 1.58116 -0.00051 -0.00118 -0.00086 -0.00204 1.57912 A13 1.56629 0.00027 -0.00048 0.00040 -0.00007 1.56622 A14 1.56629 0.00027 -0.00048 0.00040 -0.00007 1.56622 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94542 0.00008 0.00065 0.00042 0.00108 1.94650 D3 -1.94542 -0.00008 -0.00065 -0.00042 -0.00108 -1.94650 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94542 -0.00008 -0.00065 -0.00042 -0.00108 -1.94650 D6 1.94542 0.00008 0.00065 0.00042 0.00108 1.94650 D7 1.94743 -0.00002 -0.00040 0.00003 -0.00037 1.94706 D8 -1.94743 0.00002 0.00040 -0.00003 0.00037 -1.94706 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94743 0.00002 0.00040 -0.00003 0.00037 -1.94706 D11 1.94743 -0.00002 -0.00040 0.00003 -0.00037 1.94706 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.005087 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-2.731787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.038775 2 13 0 0.000000 0.000000 2.203502 3 17 0 -1.828700 0.000000 3.221027 4 17 0 1.828700 0.000000 3.221027 5 17 0 0.000000 -1.628568 0.588431 6 17 0 0.000000 1.628568 0.588431 7 35 0 1.988081 0.000000 -2.147293 8 35 0 -1.988081 0.000000 -2.147293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242277 0.000000 3 Cl 4.635737 2.092726 0.000000 4 Cl 4.635737 2.092726 3.657401 0.000000 5 Cl 2.302180 2.293619 3.595405 3.595405 0.000000 6 Cl 2.302180 2.293619 3.595405 3.595405 3.257136 7 Br 2.276242 4.783501 6.586857 5.370685 3.753517 8 Br 2.276242 4.783501 5.370685 6.586857 3.753517 6 7 8 6 Cl 0.000000 7 Br 3.753517 0.000000 8 Br 3.753517 3.976162 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.004339 2 13 0 0.000000 0.000000 2.237938 3 17 0 0.000000 1.828700 3.255463 4 17 0 0.000000 -1.828700 3.255463 5 17 0 -1.628568 0.000000 0.622867 6 17 0 1.628568 0.000000 0.622867 7 35 0 0.000000 -1.988081 -2.112857 8 35 0 0.000000 1.988081 -2.112857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4844428 0.2779250 0.2029117 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.9324461681 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632493 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 0.000305080 2 13 0.000000000 0.000000000 0.000497388 3 17 0.000034982 0.000000000 0.000057313 4 17 -0.000034982 0.000000000 0.000057313 5 17 0.000000000 0.000104910 -0.000366811 6 17 0.000000000 -0.000104910 -0.000366811 7 35 -0.000027175 0.000000000 -0.000091736 8 35 0.000027175 0.000000000 -0.000091736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497388 RMS 0.000165694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348850 RMS 0.000135403 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -9.63D-06 DEPred=-2.73D-06 R= 3.52D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 9.3518D-01 3.6483D-02 Trust test= 3.52D+00 RLast= 1.22D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05903 0.06206 0.06539 0.09138 0.12380 Eigenvalues --- 0.13947 0.14412 0.16197 0.16197 0.16771 Eigenvalues --- 0.16771 0.16933 0.17094 0.18857 0.20401 Eigenvalues --- 0.29249 0.56827 0.80158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.49369565D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.77030 -6.85856 7.29778 -3.11518 -0.09435 Iteration 1 RMS(Cart)= 0.00315122 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 ClnCor: largest displacement from symmetrization is 6.20D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35049 -0.00018 -0.00302 0.00004 -0.00298 4.34751 R2 4.35049 -0.00018 -0.00302 0.00004 -0.00298 4.34751 R3 4.30147 0.00002 0.00109 -0.00060 0.00049 4.30197 R4 4.30147 0.00002 0.00109 -0.00060 0.00049 4.30197 R5 3.95468 0.00000 -0.00054 0.00014 -0.00040 3.95428 R6 3.95468 0.00000 -0.00054 0.00014 -0.00040 3.95428 R7 4.33431 0.00028 0.00367 0.00002 0.00369 4.33800 R8 4.33431 0.00028 0.00367 0.00002 0.00369 4.33800 A1 1.57163 -0.00014 -0.00050 0.00005 -0.00044 1.57119 A2 1.92220 0.00009 0.00110 0.00014 0.00125 1.92345 A3 1.92220 0.00009 0.00110 0.00014 0.00125 1.92345 A4 1.92220 0.00009 0.00110 0.00014 0.00125 1.92345 A5 1.92220 0.00009 0.00110 0.00014 0.00125 1.92345 A6 2.12430 -0.00020 -0.00309 -0.00046 -0.00356 2.12075 A7 2.12608 -0.00013 -0.00117 -0.00026 -0.00143 2.12464 A8 1.92024 0.00011 0.00104 0.00008 0.00112 1.92136 A9 1.92024 0.00011 0.00104 0.00008 0.00112 1.92136 A10 1.92024 0.00011 0.00104 0.00008 0.00112 1.92136 A11 1.92024 0.00011 0.00104 0.00008 0.00112 1.92136 A12 1.57912 -0.00035 -0.00360 0.00006 -0.00354 1.57558 A13 1.56622 0.00024 0.00205 -0.00005 0.00199 1.56821 A14 1.56622 0.00024 0.00205 -0.00005 0.00199 1.56821 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94650 0.00006 0.00116 0.00019 0.00135 1.94785 D3 -1.94650 -0.00006 -0.00116 -0.00019 -0.00135 -1.94785 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94650 -0.00006 -0.00116 -0.00019 -0.00135 -1.94785 D6 1.94650 0.00006 0.00116 0.00019 0.00135 1.94785 D7 1.94706 -0.00001 -0.00014 0.00012 -0.00002 1.94703 D8 -1.94706 0.00001 0.00014 -0.00012 0.00002 -1.94703 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94706 0.00001 0.00014 -0.00012 0.00002 -1.94703 D11 1.94706 -0.00001 -0.00014 0.00012 -0.00002 1.94703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.007934 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-1.416792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.039286 2 13 0 0.000000 0.000000 2.206493 3 17 0 -1.827786 0.000000 3.225226 4 17 0 1.827786 0.000000 3.225226 5 17 0 0.000000 -1.627092 0.587165 6 17 0 0.000000 1.627092 0.587165 7 35 0 1.986334 0.000000 -2.151465 8 35 0 -1.986334 0.000000 -2.151465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245780 0.000000 3 Cl 4.639705 2.092515 0.000000 4 Cl 4.639705 2.092515 3.655573 0.000000 5 Cl 2.300603 2.295573 3.598277 3.598277 0.000000 6 Cl 2.300603 2.295573 3.598277 3.598277 3.254185 7 Br 2.276502 4.789292 6.592140 5.379028 3.754070 8 Br 2.276502 4.789292 5.379028 6.592140 3.754070 6 7 8 6 Cl 0.000000 7 Br 3.754070 0.000000 8 Br 3.754070 3.972668 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.003874 2 13 0 0.000000 0.000000 2.241905 3 17 0 0.000000 1.827786 3.260638 4 17 0 0.000000 -1.827786 3.260638 5 17 0 -1.627092 0.000000 0.622577 6 17 0 1.627092 0.000000 0.622577 7 35 0 0.000000 -1.986334 -2.116053 8 35 0 0.000000 1.986334 -2.116053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852176 0.2772272 0.2026201 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.6963501600 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) 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) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632891 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 0.000025011 2 13 0.000000000 0.000000000 0.000056080 3 17 -0.000000397 0.000000000 -0.000004251 4 17 0.000000397 0.000000000 -0.000004251 5 17 0.000000000 -0.000017960 -0.000024669 6 17 0.000000000 0.000017960 -0.000024669 7 35 -0.000005146 0.000000000 -0.000011626 8 35 0.000005146 0.000000000 -0.000011626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056080 RMS 0.000015801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029751 RMS 0.000010155 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -3.99D-06 DEPred=-1.42D-06 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-03 DXNew= 9.3518D-01 2.9964D-02 Trust test= 2.81D+00 RLast= 9.99D-03 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05899 0.06148 0.06538 0.09138 0.12384 Eigenvalues --- 0.13296 0.13954 0.15219 0.16198 0.16198 Eigenvalues --- 0.16739 0.16739 0.16933 0.17730 0.18865 Eigenvalues --- 0.21060 0.56823 0.80146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.27005834D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11462 -0.20211 0.18280 -0.13276 0.03745 Iteration 1 RMS(Cart)= 0.00018874 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 6.96D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34751 0.00000 -0.00014 0.00000 -0.00014 4.34737 R2 4.34751 0.00000 -0.00014 0.00000 -0.00014 4.34737 R3 4.30197 0.00000 0.00002 0.00002 0.00004 4.30200 R4 4.30197 0.00000 0.00002 0.00002 0.00004 4.30200 R5 3.95428 0.00000 -0.00002 -0.00003 -0.00005 3.95423 R6 3.95428 0.00000 -0.00002 -0.00003 -0.00005 3.95423 R7 4.33800 0.00003 0.00046 0.00000 0.00046 4.33846 R8 4.33800 0.00003 0.00046 0.00000 0.00046 4.33846 A1 1.57119 0.00000 0.00009 0.00000 0.00009 1.57128 A2 1.92345 0.00001 0.00006 0.00002 0.00009 1.92353 A3 1.92345 0.00001 0.00006 0.00002 0.00009 1.92353 A4 1.92345 0.00001 0.00006 0.00002 0.00009 1.92353 A5 1.92345 0.00001 0.00006 0.00002 0.00009 1.92353 A6 2.12075 -0.00003 -0.00024 -0.00007 -0.00031 2.12044 A7 2.12464 0.00001 -0.00004 0.00009 0.00005 2.12469 A8 1.92136 0.00000 0.00005 -0.00003 0.00002 1.92138 A9 1.92136 0.00000 0.00005 -0.00003 0.00002 1.92138 A10 1.92136 0.00000 0.00005 -0.00003 0.00002 1.92138 A11 1.92136 0.00000 0.00005 -0.00003 0.00002 1.92138 A12 1.57558 -0.00001 -0.00019 0.00000 -0.00019 1.57539 A13 1.56821 0.00000 0.00005 0.00000 0.00005 1.56826 A14 1.56821 0.00000 0.00005 0.00000 0.00005 1.56826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94785 0.00001 0.00011 0.00003 0.00014 1.94799 D3 -1.94785 -0.00001 -0.00011 -0.00003 -0.00014 -1.94799 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94785 -0.00001 -0.00011 -0.00003 -0.00014 -1.94799 D6 1.94785 0.00001 0.00011 0.00003 0.00014 1.94799 D7 1.94703 0.00000 -0.00002 -0.00004 -0.00005 1.94698 D8 -1.94703 0.00000 0.00002 0.00004 0.00005 -1.94698 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94703 0.00000 0.00002 0.00004 0.00005 -1.94698 D11 1.94703 0.00000 -0.00002 -0.00004 -0.00005 1.94698 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.372918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3006 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3006 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2765 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2765 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2956 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2956 -DE/DX = 0.0 ! ! A1 A(5,1,6) 90.0226 -DE/DX = 0.0 ! ! A2 A(5,1,7) 110.2054 -DE/DX = 0.0 ! ! A3 A(5,1,8) 110.2054 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.2054 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.2054 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5097 -DE/DX = 0.0 ! ! A7 A(3,2,4) 121.733 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.0858 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.0858 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.0858 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.0858 -DE/DX = 0.0 ! ! A12 A(5,2,6) 90.2741 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8517 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8517 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) 111.6035 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.6035 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) -111.6035 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.6035 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.5567 -DE/DX = 0.0 ! ! D8 D(4,2,5,1) -111.5567 -DE/DX = 0.0 ! ! D9 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.5567 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 111.5567 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.039286 2 13 0 0.000000 0.000000 2.206493 3 17 0 -1.827786 0.000000 3.225226 4 17 0 1.827786 0.000000 3.225226 5 17 0 0.000000 -1.627092 0.587165 6 17 0 0.000000 1.627092 0.587165 7 35 0 1.986334 0.000000 -2.151465 8 35 0 -1.986334 0.000000 -2.151465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245780 0.000000 3 Cl 4.639705 2.092515 0.000000 4 Cl 4.639705 2.092515 3.655573 0.000000 5 Cl 2.300603 2.295573 3.598277 3.598277 0.000000 6 Cl 2.300603 2.295573 3.598277 3.598277 3.254185 7 Br 2.276502 4.789292 6.592140 5.379028 3.754070 8 Br 2.276502 4.789292 5.379028 6.592140 3.754070 6 7 8 6 Cl 0.000000 7 Br 3.754070 0.000000 8 Br 3.754070 3.972668 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.003874 2 13 0 0.000000 0.000000 2.241905 3 17 0 0.000000 1.827786 3.260638 4 17 0 0.000000 -1.827786 3.260638 5 17 0 -1.627092 0.000000 0.622577 6 17 0 1.627092 0.000000 0.622577 7 35 0 0.000000 -1.986334 -2.116053 8 35 0 0.000000 1.986334 -2.116053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852176 0.2772272 0.2026201 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53677-101.53677 -56.16367 Alpha occ. eigenvalues -- -56.16303 -9.52746 -9.52741 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28544 -7.28542 -7.28455 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25259 -4.24980 -2.80633 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80405 -2.80310 -2.80119 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84026 -0.83103 -0.78530 Alpha occ. eigenvalues -- -0.77562 -0.51172 -0.50780 -0.46388 -0.43366 Alpha occ. eigenvalues -- -0.43027 -0.41225 -0.40216 -0.40134 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33993 Alpha occ. eigenvalues -- -0.33073 -0.32877 -0.31900 -0.31308 Alpha virt. eigenvalues -- -0.06637 -0.04448 -0.03247 0.01247 0.02158 Alpha virt. eigenvalues -- 0.02848 0.02960 0.05100 0.08385 0.11550 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14969 0.17046 0.18288 Alpha virt. eigenvalues -- 0.19592 0.27892 0.32452 0.32609 0.33291 Alpha virt. eigenvalues -- 0.34199 0.36329 0.36673 0.37535 0.37802 Alpha virt. eigenvalues -- 0.41404 0.43040 0.43277 0.47051 0.48979 Alpha virt. eigenvalues -- 0.51586 0.51792 0.52025 0.53841 0.54725 Alpha virt. eigenvalues -- 0.54976 0.55363 0.55509 0.57966 0.60434 Alpha virt. eigenvalues -- 0.62334 0.62495 0.63294 0.64101 0.65906 Alpha virt. eigenvalues -- 0.66316 0.69524 0.75098 0.79520 0.80659 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84963 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85260 0.85684 0.89880 0.92671 0.96406 Alpha virt. eigenvalues -- 0.98028 1.01112 1.05244 1.06965 1.09211 Alpha virt. eigenvalues -- 1.14484 1.24646 1.27721 19.30637 19.39615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.316384 -0.045337 -0.003774 -0.003774 0.193784 0.193784 2 Al -0.045337 11.269278 0.423961 0.423961 0.204399 0.204399 3 Cl -0.003774 0.423961 16.817442 -0.017275 -0.018344 -0.018344 4 Cl -0.003774 0.423961 -0.017275 16.817442 -0.018344 -0.018344 5 Cl 0.193784 0.204399 -0.018344 -0.018344 16.883961 -0.050105 6 Cl 0.193784 0.204399 -0.018344 -0.018344 -0.050105 16.883961 7 Br 0.443867 -0.002427 -0.000002 -0.000004 -0.018257 -0.018257 8 Br 0.443867 -0.002427 -0.000004 -0.000002 -0.018257 -0.018257 7 8 1 Al 0.443867 0.443867 2 Al -0.002427 -0.002427 3 Cl -0.000002 -0.000004 4 Cl -0.000004 -0.000002 5 Cl -0.018257 -0.018257 6 Cl -0.018257 -0.018257 7 Br 6.762970 -0.017690 8 Br -0.017690 6.762970 Mulliken charges: 1 1 Al 0.461199 2 Al 0.524192 3 Cl -0.183659 4 Cl -0.183659 5 Cl -0.158837 6 Cl -0.158837 7 Br -0.150199 8 Br -0.150199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.461199 2 Al 0.524192 3 Cl -0.183659 4 Cl -0.183659 5 Cl -0.158837 6 Cl -0.158837 7 Br -0.150199 8 Br -0.150199 Electronic spatial extent (au): = 3014.6884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1882 Tot= 0.1882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9042 YY= -114.6647 ZZ= -116.6141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4902 YY= -3.2704 ZZ= -5.2198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.6560 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2930 YYYY= -1366.1174 ZZZZ= -3215.4391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.9756 XXZZ= -587.9408 YYZZ= -778.4686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306963501600D+02 E-N=-7.244837062937D+03 KE= 2.329925244390D+03 Symmetry A1 KE= 1.231995224985D+03 Symmetry A2 KE= 9.272910617084D+01 Symmetry B1 KE= 5.012894278507D+02 Symmetry B2 KE= 5.039114853835D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Feb-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JNN_AlCl2Br isomer6_opt_631Gpp\\0,1\Al,0.,0.,-1.0392863791\Al,0.,0.,2.2064932932\C l,-1.8277863945,0.,3.225225517\Cl,1.8277863945,0.,3.225225517\Cl,0.,-1 .6270923868,0.5871649031\Cl,0.,1.6270923868,0.5871649031\Br,1.98633377 47,0.,-2.1514649116\Br,-1.9863337747,0.,-2.1514649116\\Version=ES64L-G 09RevD.01\State=1-A1\HF=-2352.4163289\RMSD=8.220e-09\RMSF=1.580e-05\Di pole=0.,0.,0.0740352\Quadrupole=-2.4314688,6.3122445,-3.8807757,0.,0., 0.\PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 3 minutes 25.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 6 13:29:00 2015.