Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105396/Gau-499.inp" -scrdir="/home/scan-user-1/run/105396/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 500. 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.8768499.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_AlCl2Brisomer5_opt_631Gpp ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.44233 0. -2.08792 Cl -1.44233 0. -2.08792 Br 0. -1.62727 0. Br 0. 1.62727 0. Al 0. 0. -1.06049 Al 0. 0. 1.06049 Cl 1.44233 0. 2.08792 Cl -1.44233 0. 2.08792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7709 estimate D2E/DX2 ! ! R2 R(2,5) 1.7709 estimate D2E/DX2 ! ! R3 R(3,5) 1.9423 estimate D2E/DX2 ! ! R4 R(3,6) 1.9423 estimate D2E/DX2 ! ! R5 R(4,5) 1.9423 estimate D2E/DX2 ! ! R6 R(4,6) 1.9423 estimate D2E/DX2 ! ! R7 R(6,7) 1.7709 estimate D2E/DX2 ! ! R8 R(6,8) 1.7709 estimate D2E/DX2 ! ! A1 A(5,3,6) 66.1844 estimate D2E/DX2 ! ! A2 A(5,4,6) 66.1844 estimate D2E/DX2 ! ! A3 A(1,5,2) 109.0723 estimate D2E/DX2 ! ! A4 A(1,5,3) 108.4681 estimate D2E/DX2 ! ! A5 A(1,5,4) 108.4681 estimate D2E/DX2 ! ! A6 A(2,5,3) 108.4681 estimate D2E/DX2 ! ! A7 A(2,5,4) 108.4681 estimate D2E/DX2 ! ! A8 A(3,5,4) 113.8156 estimate D2E/DX2 ! ! A9 A(3,6,4) 113.8156 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.4681 estimate D2E/DX2 ! ! A11 A(3,6,8) 108.4681 estimate D2E/DX2 ! ! A12 A(4,6,7) 108.4681 estimate D2E/DX2 ! ! A13 A(4,6,8) 108.4681 estimate D2E/DX2 ! ! A14 A(7,6,8) 109.0723 estimate D2E/DX2 ! ! D1 D(6,3,5,1) 120.8285 estimate D2E/DX2 ! ! D2 D(6,3,5,2) -120.8285 estimate D2E/DX2 ! ! D3 D(6,3,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,3,6,4) 0.0 estimate D2E/DX2 ! ! D5 D(5,3,6,7) -120.8285 estimate D2E/DX2 ! ! D6 D(5,3,6,8) 120.8285 estimate D2E/DX2 ! ! D7 D(6,4,5,1) -120.8285 estimate D2E/DX2 ! ! D8 D(6,4,5,2) 120.8285 estimate D2E/DX2 ! ! D9 D(6,4,5,3) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,3) 0.0 estimate D2E/DX2 ! ! D11 D(5,4,6,7) 120.8285 estimate D2E/DX2 ! ! D12 D(5,4,6,8) -120.8285 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 17 0 1.442329 0.000000 -2.087919 2 17 0 -1.442329 0.000000 -2.087919 3 35 0 0.000000 -1.627271 0.000000 4 35 0 0.000000 1.627271 0.000000 5 13 0 0.000000 0.000000 -1.060489 6 13 0 0.000000 0.000000 1.060489 7 17 0 1.442329 0.000000 2.087919 8 17 0 -1.442329 0.000000 2.087919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.884658 0.000000 3 Br 3.014587 3.014587 0.000000 4 Br 3.014587 3.014587 3.254543 0.000000 5 Al 1.770854 1.770854 1.942331 1.942331 0.000000 6 Al 3.463061 3.463061 1.942331 1.942331 2.120978 7 Cl 4.175839 5.075321 3.014587 3.014587 3.463061 8 Cl 5.075321 4.175839 3.014587 3.014587 3.463061 6 7 8 6 Al 0.000000 7 Cl 1.770854 0.000000 8 Cl 1.770854 2.884658 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.087919 0.000000 1.442329 2 17 0 -2.087919 0.000000 -1.442329 3 35 0 0.000000 1.627271 0.000000 4 35 0 0.000000 -1.627271 0.000000 5 13 0 -1.060489 0.000000 0.000000 6 13 0 1.060489 0.000000 0.000000 7 17 0 2.087919 0.000000 1.442329 8 17 0 2.087919 0.000000 -1.442329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7128677 0.5256440 0.4643251 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 2 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 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 955.2004936516 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4440. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.22D-04 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 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 (B2G) (B1U) (AG) (B3U) (B3U) (AG) (B2G) (AG) (B1U) (B3U) (B2G) (B1U) (B3U) (AG) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B2G) (B1U) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B3U) (B2U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (AG) (B2U) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (AU) (B3U) (B2G) (B1G) (B1U) (B3G) Virtual (AG) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B3U) (B1U) (B3G) (B2U) (AU) (B3U) (B2G) (AG) (B1G) (AG) (B3G) (AU) (B1U) (B3U) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B1G) (B3U) (B2U) (B2G) (B1U) (AU) (B3G) (AG) (B1U) (B2G) (B3U) (B1U) (B1G) (B2U) (B3U) (AG) (B2U) (B3G) (AU) (B2G) (B1G) (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B2U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.74249361 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2G) (B1U) (AG) (B3U) (B3U) (AG) (B2G) (AG) (B1U) (B3U) (B2G) (B3U) (B1U) (AG) (B1G) (B2U) (B3G) (B3U) (AU) (AG) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (B1U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B2G) (B3U) (AG) (B2U) (B1U) (B3G) (AU) (B3U) (AG) (B2G) (B1G) (AG) (B3G) (AU) (B1U) (B3U) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B1G) (B3U) (B2U) (B2G) (B1U) (AU) (B3G) (AG) (B1U) (B2G) (B3U) (B1U) (B1G) (B2U) (B3U) (AG) (B2U) (B3G) (AU) (B2G) (B1G) (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B2U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.49738-101.49736-101.49736-101.49735 -56.05534 Alpha occ. eigenvalues -- -56.05529 -9.44230 -9.44226 -9.44225 -9.44224 Alpha occ. eigenvalues -- -7.20016 -7.20015 -7.20014 -7.20014 -7.19658 Alpha occ. eigenvalues -- -7.19657 -7.19655 -7.19654 -7.19654 -7.19654 Alpha occ. eigenvalues -- -7.19650 -7.19650 -4.20020 -4.19914 -2.75624 Alpha occ. eigenvalues -- -2.75154 -2.75057 -2.74983 -2.74847 -2.74792 Alpha occ. eigenvalues -- -0.96450 -0.89854 -0.87129 -0.84548 -0.83508 Alpha occ. eigenvalues -- -0.83174 -0.55004 -0.51112 -0.49437 -0.47552 Alpha occ. eigenvalues -- -0.44706 -0.43619 -0.43027 -0.40623 -0.39726 Alpha occ. eigenvalues -- -0.37582 -0.37124 -0.35773 -0.35731 -0.34943 Alpha occ. eigenvalues -- -0.32482 -0.31505 -0.31309 -0.31016 Alpha virt. eigenvalues -- -0.00944 0.03542 0.03943 0.07370 0.08619 Alpha virt. eigenvalues -- 0.08728 0.10382 0.10540 0.13269 0.13702 Alpha virt. eigenvalues -- 0.17319 0.18768 0.19116 0.22450 0.28131 Alpha virt. eigenvalues -- 0.28256 0.28427 0.30040 0.30115 0.31632 Alpha virt. eigenvalues -- 0.33023 0.33529 0.34170 0.34308 0.38227 Alpha virt. eigenvalues -- 0.44436 0.44536 0.46297 0.48398 0.51182 Alpha virt. eigenvalues -- 0.53205 0.56541 0.57062 0.57305 0.59678 Alpha virt. eigenvalues -- 0.60334 0.63748 0.63998 0.65754 0.66440 Alpha virt. eigenvalues -- 0.68073 0.69753 0.76358 0.77963 0.83335 Alpha virt. eigenvalues -- 0.83368 0.85657 0.86238 0.87233 0.91617 Alpha virt. eigenvalues -- 0.93383 0.94195 0.94627 0.95997 0.98643 Alpha virt. eigenvalues -- 0.98957 1.01618 1.05198 1.06530 1.06946 Alpha virt. eigenvalues -- 1.07942 1.09443 1.18525 1.31701 1.40958 Alpha virt. eigenvalues -- 1.46301 1.52884 1.62626 19.76658 20.19710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.649228 -0.082859 -0.069426 -0.069426 0.556725 -0.011391 2 Cl -0.082859 16.649228 -0.069426 -0.069426 0.556725 -0.011391 3 Br -0.069426 -0.069426 6.076043 -0.029045 0.324313 0.324313 4 Br -0.069426 -0.069426 -0.029045 6.076043 0.324313 0.324313 5 Al 0.556725 0.556725 0.324313 0.324313 12.312820 -0.413421 6 Al -0.011391 -0.011391 0.324313 0.324313 -0.413421 12.312820 7 Cl -0.000825 -0.000332 -0.069426 -0.069426 -0.011391 0.556725 8 Cl -0.000332 -0.000825 -0.069426 -0.069426 -0.011391 0.556725 7 8 1 Cl -0.000825 -0.000332 2 Cl -0.000332 -0.000825 3 Br -0.069426 -0.069426 4 Br -0.069426 -0.069426 5 Al -0.011391 -0.011391 6 Al 0.556725 0.556725 7 Cl 16.649228 -0.082859 8 Cl -0.082859 16.649228 Mulliken charges: 1 1 Cl 0.028305 2 Cl 0.028305 3 Br 0.582082 4 Br 0.582082 5 Al -0.638693 6 Al -0.638693 7 Cl 0.028305 8 Cl 0.028305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.028305 2 Cl 0.028305 3 Br 0.582082 4 Br 0.582082 5 Al -0.638693 6 Al -0.638693 7 Cl 0.028305 8 Cl 0.028305 Electronic spatial extent (au): = 2031.9855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7527 YY= -91.9559 ZZ= -107.5399 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0033 YY= 11.7936 ZZ= -3.7904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1633.1863 YYYY= -520.5033 ZZZZ= -769.2597 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -352.8206 XXZZ= -410.9700 YYZZ= -221.7410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.552004936516D+02 E-N=-7.500250440368D+03 KE= 2.335420329586D+03 Symmetry AG KE= 6.178832528665D+02 Symmetry B1G KE= 6.700754338706D+01 Symmetry B2G KE= 4.359147586811D+02 Symmetry B3G KE= 4.724330438122D+01 Symmetry AU KE= 4.563570384666D+01 Symmetry B1U KE= 4.372407235043D+02 Symmetry B2U KE= 6.786342547413D+01 Symmetry B3U KE= 6.166316174454D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4440. 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 17 0.220248965 0.000000000 -0.146220042 2 17 -0.220248965 0.000000000 -0.146220042 3 35 0.000000000 -0.343832534 0.000000000 4 35 0.000000000 0.343832534 0.000000000 5 13 0.000000000 0.000000000 -0.097454018 6 13 0.000000000 0.000000000 0.097454018 7 17 0.220248965 0.000000000 0.146220042 8 17 -0.220248965 0.000000000 0.146220042 ------------------------------------------------------------------- Cartesian Forces: Max 0.343832534 RMS 0.149303358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.264224050 RMS 0.131316277 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 --- 0.06295 0.10077 0.14375 0.16625 0.16951 Eigenvalues --- 0.20539 0.20539 0.20539 0.20539 0.25000 Eigenvalues --- 0.26665 0.27384 0.27535 0.27535 0.82989 Eigenvalues --- 0.82989 0.82989 0.82989 RFO step: Lambda=-5.67396719D-01 EMin= 6.29471902D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.07496138 RMS(Int)= 0.00075811 Iteration 2 RMS(Cart)= 0.00118192 RMS(Int)= 0.00008365 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00008365 ClnCor: largest displacement from symmetrization is 4.38D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34643 0.26422 0.00000 0.07471 0.07471 3.42114 R2 3.34643 0.26422 0.00000 0.07471 0.07471 3.42114 R3 3.67047 0.25047 0.00000 0.11743 0.11743 3.78790 R4 3.67047 0.25047 0.00000 0.11743 0.11743 3.78790 R5 3.67047 0.25047 0.00000 0.11743 0.11743 3.78790 R6 3.67047 0.25047 0.00000 0.11743 0.11743 3.78790 R7 3.34643 0.26422 0.00000 0.07471 0.07471 3.42114 R8 3.34643 0.26422 0.00000 0.07471 0.07471 3.42114 A1 1.15514 0.10859 0.00000 0.05310 0.05315 1.20828 A2 1.15514 0.10859 0.00000 0.05310 0.05315 1.20828 A3 1.90367 0.01254 0.00000 0.00841 0.00819 1.91186 A4 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A5 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A6 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A7 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A8 1.98646 -0.10859 0.00000 -0.05310 -0.05315 1.93331 A9 1.98646 -0.10859 0.00000 -0.05310 -0.05315 1.93331 A10 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A11 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A12 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A13 1.89312 0.02488 0.00000 0.01164 0.01152 1.90465 A14 1.90367 0.01254 0.00000 0.00841 0.00819 1.91186 D1 2.10886 -0.02141 0.00000 -0.01153 -0.01159 2.09727 D2 -2.10886 0.02141 0.00000 0.01153 0.01159 -2.09727 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10886 0.02141 0.00000 0.01153 0.01159 -2.09727 D6 2.10886 -0.02141 0.00000 -0.01153 -0.01159 2.09727 D7 -2.10886 0.02141 0.00000 0.01153 0.01159 -2.09727 D8 2.10886 -0.02141 0.00000 -0.01153 -0.01159 2.09727 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10886 -0.02141 0.00000 -0.01153 -0.01159 2.09727 D12 -2.10886 0.02141 0.00000 0.01153 0.01159 -2.09727 Item Value Threshold Converged? Maximum Force 0.264224 0.000450 NO RMS Force 0.131316 0.000300 NO Maximum Displacement 0.179623 0.001800 NO RMS Displacement 0.075788 0.001200 NO Predicted change in Energy=-2.057240D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.478819 0.000000 -2.182972 2 17 0 -1.478819 0.000000 -2.182972 3 35 0 0.000000 -1.649660 0.000000 4 35 0 0.000000 1.649660 0.000000 5 13 0 0.000000 0.000000 -1.138649 6 13 0 0.000000 0.000000 1.138649 7 17 0 1.478819 0.000000 2.182972 8 17 0 -1.478819 0.000000 2.182972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.957638 0.000000 3 Br 3.110249 3.110249 0.000000 4 Br 3.110249 3.110249 3.299321 0.000000 5 Al 1.810391 1.810391 2.004470 2.004470 0.000000 6 Al 3.635942 3.635942 2.004470 2.004470 2.277299 7 Cl 4.365944 5.273432 3.110249 3.110249 3.635942 8 Cl 5.273432 4.365944 3.110249 3.110249 3.635942 6 7 8 6 Al 0.000000 7 Cl 1.810391 0.000000 8 Cl 1.810391 2.957638 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.182972 0.000000 1.478819 2 17 0 -2.182972 0.000000 -1.478819 3 35 0 0.000000 1.649660 0.000000 4 35 0 0.000000 -1.649660 0.000000 5 13 0 -1.138649 0.000000 0.000000 6 13 0 1.138649 0.000000 0.000000 7 17 0 2.182972 0.000000 1.478819 8 17 0 2.182972 0.000000 -1.478819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6871905 0.4848150 0.4334091 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 923.7223450365 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.21D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "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 (B2G) (B1U) (AG) (B3U) (B3U) (AG) (B2G) (AG) (B1U) (B3U) (B2G) (B3U) (B1U) (AG) (B1G) (B2U) (B3G) (B3U) (AU) (AG) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.93875586 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0075 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 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 17 0.176494325 0.000000000 -0.114259458 2 17 -0.176494325 0.000000000 -0.114259458 3 35 0.000000000 -0.257363350 0.000000000 4 35 0.000000000 0.257363350 0.000000000 5 13 0.000000000 0.000000000 -0.062080939 6 13 0.000000000 0.000000000 0.062080939 7 17 0.176494325 0.000000000 0.114259458 8 17 -0.176494325 0.000000000 0.114259458 ------------------------------------------------------------------- Cartesian Forces: Max 0.257363350 RMS 0.114927832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210079983 RMS 0.100839239 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= -1.96D-01 DEPred=-2.06D-01 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0525D-01 Trust test= 9.54D-01 RLast= 3.02D-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)= 0.14361059 RMS(Int)= 0.01083827 Iteration 2 RMS(Cart)= 0.01278953 RMS(Int)= 0.00049842 Iteration 3 RMS(Cart)= 0.00003422 RMS(Int)= 0.00049810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049810 ClnCor: largest displacement from symmetrization is 1.94D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42114 0.21008 0.14943 0.00000 0.14943 3.57057 R2 3.42114 0.21008 0.14943 0.00000 0.14943 3.57057 R3 3.78790 0.18844 0.23485 0.00000 0.23485 4.02275 R4 3.78790 0.18844 0.23485 0.00000 0.23485 4.02275 R5 3.78790 0.18844 0.23485 0.00000 0.23485 4.02275 R6 3.78790 0.18844 0.23485 0.00000 0.23485 4.02275 R7 3.42114 0.21008 0.14943 0.00000 0.14943 3.57057 R8 3.42114 0.21008 0.14943 0.00000 0.14943 3.57057 A1 1.20828 0.07500 0.10629 0.00000 0.10651 1.31479 A2 1.20828 0.07500 0.10629 0.00000 0.10651 1.31479 A3 1.91186 0.01280 0.01638 0.00000 0.01503 1.92689 A4 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A5 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A6 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A7 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A8 1.93331 -0.07500 -0.10629 0.00000 -0.10651 1.82680 A9 1.93331 -0.07500 -0.10629 0.00000 -0.10651 1.82680 A10 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A11 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A12 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A13 1.90465 0.01570 0.02304 0.00000 0.02236 1.92701 A14 1.91186 0.01280 0.01638 0.00000 0.01503 1.92689 D1 2.09727 -0.01715 -0.02318 0.00000 -0.02352 2.07375 D2 -2.09727 0.01715 0.02318 0.00000 0.02352 -2.07375 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09727 0.01715 0.02318 0.00000 0.02352 -2.07375 D6 2.09727 -0.01715 -0.02318 0.00000 -0.02352 2.07375 D7 -2.09727 0.01715 0.02318 0.00000 0.02352 -2.07375 D8 2.09727 -0.01715 -0.02318 0.00000 -0.02352 2.07375 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09727 -0.01715 -0.02318 0.00000 -0.02352 2.07375 D12 -2.09727 0.01715 0.02318 0.00000 0.02352 -2.07375 Item Value Threshold Converged? Maximum Force 0.210080 0.000450 NO RMS Force 0.100839 0.000300 NO Maximum Displacement 0.370607 0.001800 NO RMS Displacement 0.155459 0.001200 NO Predicted change in Energy=-2.335976D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.551559 0.000000 -2.379089 2 17 0 -1.551559 0.000000 -2.379089 3 35 0 0.000000 -1.685091 0.000000 4 35 0 0.000000 1.685091 0.000000 5 13 0 0.000000 0.000000 -1.300785 6 13 0 0.000000 0.000000 1.300785 7 17 0 1.551559 0.000000 2.379089 8 17 0 -1.551559 0.000000 2.379089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.103117 0.000000 3 Br 3.302564 3.302564 0.000000 4 Br 3.302564 3.302564 3.370183 0.000000 5 Al 1.889464 1.889464 2.128750 2.128750 0.000000 6 Al 3.993596 3.993596 2.128750 2.128750 2.601570 7 Cl 4.758178 5.680633 3.302564 3.302564 3.993596 8 Cl 5.680633 4.758178 3.302564 3.302564 3.993596 6 7 8 6 Al 0.000000 7 Cl 1.889464 0.000000 8 Cl 1.889464 3.103117 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.379089 0.000000 1.551559 2 17 0 -2.379089 0.000000 -1.551559 3 35 0 0.000000 1.685091 0.000000 4 35 0 0.000000 -1.685091 0.000000 5 13 0 -1.300785 0.000000 0.000000 6 13 0 1.300785 0.000000 0.000000 7 17 0 2.379089 0.000000 1.551559 8 17 0 2.379089 0.000000 -1.551559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6438694 0.4143339 0.3796434 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 866.5033214949 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4267. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.07D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "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 (B2G) (B1U) (AG) (B3U) (B3U) (AG) (B2G) (AG) (B1U) (B3U) (B2G) (B3U) (B1U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3G) (B3U) (B2G) (AG) (B2U) (B1U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.19783749 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0084 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4267. 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 17 0.107143086 0.000000000 -0.064955515 2 17 -0.107143086 0.000000000 -0.064955515 3 35 0.000000000 -0.136941830 0.000000000 4 35 0.000000000 0.136941830 0.000000000 5 13 0.000000000 0.000000000 -0.026898170 6 13 0.000000000 0.000000000 0.026898170 7 17 0.107143086 0.000000000 0.064955515 8 17 -0.107143086 0.000000000 0.064955515 ------------------------------------------------------------------- Cartesian Forces: Max 0.136941830 RMS 0.065111632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125051649 RMS 0.057033149 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 1.68224. Iteration 1 RMS(Cart)= 0.20257921 RMS(Int)= 0.06544174 Iteration 2 RMS(Cart)= 0.07566086 RMS(Int)= 0.00148463 Iteration 3 RMS(Cart)= 0.00036246 RMS(Int)= 0.00147474 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00147474 ClnCor: largest displacement from symmetrization is 2.41D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57057 0.12505 0.25137 0.00000 0.25137 3.82194 R2 3.57057 0.12505 0.25137 0.00000 0.25137 3.82194 R3 4.02275 0.10211 0.39508 0.00000 0.39508 4.41783 R4 4.02275 0.10211 0.39508 0.00000 0.39508 4.41783 R5 4.02275 0.10211 0.39508 0.00000 0.39508 4.41783 R6 4.02275 0.10211 0.39508 0.00000 0.39508 4.41783 R7 3.57057 0.12505 0.25137 0.00000 0.25137 3.82194 R8 3.57057 0.12505 0.25137 0.00000 0.25137 3.82194 A1 1.31479 0.03460 0.17917 0.00000 0.17967 1.49445 A2 1.31479 0.03460 0.17917 0.00000 0.17967 1.49445 A3 1.92689 0.01269 0.02529 0.00000 0.02116 1.94805 A4 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A5 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A6 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A7 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A8 1.82680 -0.03460 -0.17917 0.00000 -0.17967 1.64714 A9 1.82680 -0.03460 -0.17917 0.00000 -0.17967 1.64714 A10 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A11 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A12 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A13 1.92701 0.00494 0.03762 0.00000 0.03566 1.96267 A14 1.92689 0.01269 0.02529 0.00000 0.02116 1.94805 D1 2.07375 -0.01136 -0.03957 0.00000 -0.04059 2.03316 D2 -2.07375 0.01136 0.03957 0.00000 0.04059 -2.03316 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07375 0.01136 0.03957 0.00000 0.04059 -2.03316 D6 2.07375 -0.01136 -0.03957 0.00000 -0.04059 2.03316 D7 -2.07375 0.01136 0.03957 0.00000 0.04059 -2.03316 D8 2.07375 -0.01136 -0.03957 0.00000 -0.04059 2.03316 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.07375 -0.01136 -0.03957 0.00000 -0.04059 2.03316 D12 -2.07375 0.01136 0.03957 0.00000 0.04059 -2.03316 Item Value Threshold Converged? Maximum Force 0.125052 0.000450 NO RMS Force 0.057033 0.000300 NO Maximum Displacement 0.654390 0.001800 NO RMS Displacement 0.272357 0.001200 NO Predicted change in Energy=-1.023672D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.672908 0.000000 -2.725377 2 17 0 -1.672908 0.000000 -2.725377 3 35 0 0.000000 -1.714968 0.000000 4 35 0 0.000000 1.714968 0.000000 5 13 0 0.000000 0.000000 -1.588796 6 13 0 0.000000 0.000000 1.588796 7 17 0 1.672908 0.000000 2.725377 8 17 0 -1.672908 0.000000 2.725377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.345817 0.000000 3 Br 3.628693 3.628693 0.000000 4 Br 3.628693 3.628693 3.429936 0.000000 5 Al 2.022483 2.022483 2.337817 2.337817 0.000000 6 Al 4.627171 4.627171 2.337817 2.337817 3.177592 7 Cl 5.450754 6.395718 3.628693 3.628693 4.627171 8 Cl 6.395718 5.450754 3.628693 3.628693 4.627171 6 7 8 6 Al 0.000000 7 Cl 2.022483 0.000000 8 Cl 2.022483 3.345817 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.725377 0.000000 1.672908 2 17 0 -2.725377 0.000000 -1.672908 3 35 0 0.000000 1.714968 0.000000 4 35 0 0.000000 -1.714968 0.000000 5 13 0 -1.588796 0.000000 0.000000 6 13 0 1.588796 0.000000 0.000000 7 17 0 2.725377 0.000000 1.672908 8 17 0 2.725377 0.000000 -1.672908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5906209 0.3225908 0.3082739 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 784.6763486991 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "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 (B2G) (B3U) (B1U) (AG) (B3U) (AG) (B2G) (B3U) (B1U) (AG) (B2G) (B1U) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (AG) (B2U) (B3U) (B3G) (B2G) (AG) (B1U) (B2U) (B3U) (AU) (B1G) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38060749 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0093 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4093. 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 17 0.030856079 0.000000000 -0.013256235 2 17 -0.030856079 0.000000000 -0.013256235 3 35 0.000000000 -0.035251383 0.000000000 4 35 0.000000000 0.035251383 0.000000000 5 13 0.000000000 0.000000000 -0.010668291 6 13 0.000000000 0.000000000 0.010668291 7 17 0.030856079 0.000000000 0.013256235 8 17 -0.030856079 0.000000000 0.013256235 ------------------------------------------------------------------- Cartesian Forces: Max 0.035251383 RMS 0.017349647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032972424 RMS 0.014917135 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. Linear search step of 0.673 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66725. Iteration 1 RMS(Cart)= 0.16718735 RMS(Int)= 0.02012719 Iteration 2 RMS(Cart)= 0.02358587 RMS(Int)= 0.00101184 Iteration 3 RMS(Cart)= 0.00006343 RMS(Int)= 0.00101141 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101141 ClnCor: largest displacement from symmetrization is 1.40D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82194 0.03297 0.16773 0.00000 0.16773 3.98967 R2 3.82194 0.03297 0.16773 0.00000 0.16773 3.98967 R3 4.41783 0.02556 0.26362 0.00000 0.26362 4.68145 R4 4.41783 0.02556 0.26362 0.00000 0.26362 4.68145 R5 4.41783 0.02556 0.26362 0.00000 0.26362 4.68145 R6 4.41783 0.02556 0.26362 0.00000 0.26362 4.68145 R7 3.82194 0.03297 0.16773 0.00000 0.16773 3.98967 R8 3.82194 0.03297 0.16773 0.00000 0.16773 3.98967 A1 1.49445 0.00291 0.11988 0.00000 0.12013 1.61458 A2 1.49445 0.00291 0.11988 0.00000 0.12013 1.61458 A3 1.94805 0.01150 0.01412 0.00000 0.01121 1.95927 A4 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A5 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A6 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A7 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A8 1.64714 -0.00291 -0.11988 0.00000 -0.12013 1.52701 A9 1.64714 -0.00291 -0.11988 0.00000 -0.12013 1.52701 A10 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A11 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A12 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A13 1.96267 -0.00285 0.02380 0.00000 0.02251 1.98518 A14 1.94805 0.01150 0.01412 0.00000 0.01121 1.95927 D1 2.03316 -0.00548 -0.02708 0.00000 -0.02782 2.00534 D2 -2.03316 0.00548 0.02708 0.00000 0.02782 -2.00534 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03316 0.00548 0.02708 0.00000 0.02782 -2.00534 D6 2.03316 -0.00548 -0.02708 0.00000 -0.02782 2.00534 D7 -2.03316 0.00548 0.02708 0.00000 0.02782 -2.00534 D8 2.03316 -0.00548 -0.02708 0.00000 -0.02782 2.00534 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03316 -0.00548 -0.02708 0.00000 -0.02782 2.00534 D12 -2.03316 0.00548 0.02708 0.00000 0.02782 -2.00534 Item Value Threshold Converged? Maximum Force 0.032972 0.000450 NO RMS Force 0.014917 0.000300 NO Maximum Displacement 0.455288 0.001800 NO RMS Displacement 0.188558 0.001200 NO Predicted change in Energy=-2.089294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.752949 0.000000 -2.966305 2 17 0 -1.752949 0.000000 -2.966305 3 35 0 0.000000 -1.712959 0.000000 4 35 0 0.000000 1.712959 0.000000 5 13 0 0.000000 0.000000 -1.789656 6 13 0 0.000000 0.000000 1.789656 7 17 0 1.752949 0.000000 2.966305 8 17 0 -1.752949 0.000000 2.966305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.505898 0.000000 3 Br 3.847860 3.847860 0.000000 4 Br 3.847860 3.847860 3.425918 0.000000 5 Al 2.111240 2.111240 2.477316 2.477316 0.000000 6 Al 5.068727 5.068727 2.477316 2.477316 3.579311 7 Cl 5.932610 6.891095 3.847860 3.847860 5.068727 8 Cl 6.891095 5.932610 3.847860 3.847860 5.068727 6 7 8 6 Al 0.000000 7 Cl 2.111240 0.000000 8 Cl 2.111240 3.505898 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.966305 1.752949 0.000000 2 17 0 -2.966305 -1.752949 0.000000 3 35 0 0.000000 0.000000 -1.712959 4 35 0 0.000000 0.000000 1.712959 5 13 0 -1.789656 0.000000 0.000000 6 13 0 1.789656 0.000000 0.000000 7 17 0 2.966305 1.752949 0.000000 8 17 0 2.966305 -1.752949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5659705 0.2756499 0.2707303 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 738.2789278228 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3941. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-02 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40097079 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3941. 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 17 -0.001008872 0.000000000 0.007284830 2 17 0.001008872 0.000000000 0.007284830 3 35 0.000000000 -0.008205378 0.000000000 4 35 0.000000000 0.008205378 0.000000000 5 13 0.000000000 0.000000000 -0.010760187 6 13 0.000000000 0.000000000 0.010760187 7 17 -0.001008872 0.000000000 -0.007284830 8 17 0.001008872 0.000000000 -0.007284830 ------------------------------------------------------------------- Cartesian Forces: Max 0.010760187 RMS 0.004926823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010594763 RMS 0.005206880 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 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06295 0.11821 0.13528 0.16150 0.16150 Eigenvalues --- 0.16150 0.16150 0.18095 0.18531 0.18817 Eigenvalues --- 0.25356 0.27226 0.27305 0.27535 0.58169 Eigenvalues --- 0.82989 0.82989 0.82989 RFO step: Lambda=-3.38085280D-03 EMin= 6.29471902D-02 Quartic linear search produced a step of -0.13318. Iteration 1 RMS(Cart)= 0.06747887 RMS(Int)= 0.00059883 Iteration 2 RMS(Cart)= 0.00061528 RMS(Int)= 0.00017552 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017552 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98967 -0.00490 -0.02234 -0.00051 -0.02285 3.96681 R2 3.98967 -0.00490 -0.02234 -0.00051 -0.02285 3.96681 R3 4.68145 0.00146 -0.03511 0.01353 -0.02158 4.65987 R4 4.68145 0.00146 -0.03511 0.01353 -0.02158 4.65987 R5 4.68145 0.00146 -0.03511 0.01353 -0.02158 4.65987 R6 4.68145 0.00146 -0.03511 0.01353 -0.02158 4.65987 R7 3.98967 -0.00490 -0.02234 -0.00051 -0.02285 3.96681 R8 3.98967 -0.00490 -0.02234 -0.00051 -0.02285 3.96681 A1 1.61458 -0.00882 -0.01600 -0.02639 -0.04257 1.57201 A2 1.61458 -0.00882 -0.01600 -0.02639 -0.04257 1.57201 A3 1.95927 0.01059 -0.00149 0.05118 0.04978 2.00905 A4 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A5 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A6 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A7 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A8 1.52701 0.00882 0.01600 0.02639 0.04257 1.56958 A9 1.52701 0.00882 0.01600 0.02639 0.04257 1.56958 A10 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A11 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A12 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A13 1.98518 -0.00533 -0.00300 -0.02232 -0.02503 1.96015 A14 1.95927 0.01059 -0.00149 0.05118 0.04978 2.00905 D1 2.00534 -0.00261 0.00370 -0.01585 -0.01232 1.99303 D2 -2.00534 0.00261 -0.00370 0.01585 0.01232 -1.99303 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00534 0.00261 -0.00370 0.01585 0.01232 -1.99303 D6 2.00534 -0.00261 0.00370 -0.01585 -0.01232 1.99303 D7 -2.00534 0.00261 -0.00370 0.01585 0.01232 -1.99303 D8 2.00534 -0.00261 0.00370 -0.01585 -0.01232 1.99303 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.00534 -0.00261 0.00370 -0.01585 -0.01232 1.99303 D12 -2.00534 0.00261 -0.00370 0.01585 0.01232 -1.99303 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.005207 0.000300 NO Maximum Displacement 0.180318 0.001800 NO RMS Displacement 0.067663 0.001200 NO Predicted change in Energy=-2.030824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.771484 0.000000 -2.870885 2 17 0 -1.771484 0.000000 -2.870885 3 35 0 0.000000 -1.742590 0.000000 4 35 0 0.000000 1.742590 0.000000 5 13 0 0.000000 0.000000 -1.744712 6 13 0 0.000000 0.000000 1.744712 7 17 0 1.771484 0.000000 2.870885 8 17 0 -1.771484 0.000000 2.870885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.542968 0.000000 3 Br 3.796940 3.796940 0.000000 4 Br 3.796940 3.796940 3.485180 0.000000 5 Al 2.099148 2.099148 2.465895 2.465895 0.000000 6 Al 4.943874 4.943874 2.465895 2.465895 3.489424 7 Cl 5.741770 6.746891 3.796940 3.796940 4.943874 8 Cl 6.746891 5.741770 3.796940 3.796940 4.943874 6 7 8 6 Al 0.000000 7 Cl 2.099148 0.000000 8 Cl 2.099148 3.542968 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.870885 1.771484 0.000000 2 17 0 -2.870885 -1.771484 0.000000 3 35 0 0.000000 0.000000 -1.742590 4 35 0 0.000000 0.000000 1.742590 5 13 0 -1.744712 0.000000 0.000000 6 13 0 1.744712 0.000000 0.000000 7 17 0 2.870885 1.771484 0.000000 8 17 0 2.870885 -1.771484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5503774 0.2877905 0.2813280 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 746.2663090638 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 673 LenP2D= 3964. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.69D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40411878 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 673 LenP2D= 3964. 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 17 0.001087212 0.000000000 0.003705533 2 17 -0.001087212 0.000000000 0.003705533 3 35 0.000000000 -0.006488895 0.000000000 4 35 0.000000000 0.006488895 0.000000000 5 13 0.000000000 0.000000000 -0.008465223 6 13 0.000000000 0.000000000 0.008465223 7 17 0.001087212 0.000000000 -0.003705533 8 17 -0.001087212 0.000000000 -0.003705533 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465223 RMS 0.003459188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007100037 RMS 0.003039228 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 5 6 DE= -3.15D-03 DEPred=-2.03D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4882D-01 Trust test= 1.55D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06295 0.08748 0.13389 0.13991 0.16493 Eigenvalues --- 0.16493 0.16493 0.16493 0.18398 0.18780 Eigenvalues --- 0.21619 0.27211 0.27320 0.27535 0.58037 Eigenvalues --- 0.82989 0.82989 0.82989 RFO step: Lambda=-1.05442965D-03 EMin= 6.29471902D-02 Quartic linear search produced a step of 1.00717. Iteration 1 RMS(Cart)= 0.07603304 RMS(Int)= 0.00117926 Iteration 2 RMS(Cart)= 0.00129714 RMS(Int)= 0.00033333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033333 ClnCor: largest displacement from symmetrization is 7.32D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96681 -0.00107 -0.02302 0.01207 -0.01095 3.95587 R2 3.96681 -0.00107 -0.02302 0.01207 -0.01095 3.95587 R3 4.65987 0.00267 -0.02174 0.02876 0.00703 4.66689 R4 4.65987 0.00267 -0.02174 0.02876 0.00703 4.66689 R5 4.65987 0.00267 -0.02174 0.02876 0.00703 4.66689 R6 4.65987 0.00267 -0.02174 0.02876 0.00703 4.66689 R7 3.96681 -0.00107 -0.02302 0.01207 -0.01095 3.95587 R8 3.96681 -0.00107 -0.02302 0.01207 -0.01095 3.95587 A1 1.57201 -0.00402 -0.04288 0.00436 -0.03885 1.53316 A2 1.57201 -0.00402 -0.04288 0.00436 -0.03885 1.53316 A3 2.00905 0.00710 0.05014 0.02978 0.07993 2.08897 A4 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A5 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A6 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A7 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A8 1.56958 0.00402 0.04288 -0.00436 0.03885 1.60843 A9 1.56958 0.00402 0.04288 -0.00436 0.03885 1.60843 A10 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A11 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A12 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A13 1.96015 -0.00311 -0.02521 -0.00872 -0.03342 1.92673 A14 2.00905 0.00710 0.05014 0.02978 0.07993 2.08897 D1 1.99303 -0.00218 -0.01240 -0.01311 -0.02591 1.96712 D2 -1.99303 0.00218 0.01240 0.01311 0.02591 -1.96712 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.99303 0.00218 0.01240 0.01311 0.02591 -1.96712 D6 1.99303 -0.00218 -0.01240 -0.01311 -0.02591 1.96712 D7 -1.99303 0.00218 0.01240 0.01311 0.02591 -1.96712 D8 1.99303 -0.00218 -0.01240 -0.01311 -0.02591 1.96712 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.99303 -0.00218 -0.01240 -0.01311 -0.02591 1.96712 D12 -1.99303 0.00218 0.01240 0.01311 0.02591 -1.96712 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.200656 0.001800 NO RMS Displacement 0.076468 0.001200 NO Predicted change in Energy=-1.579114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.810055 0.000000 -2.764702 2 17 0 -1.810055 0.000000 -2.764702 3 35 0 0.000000 -1.778827 0.000000 4 35 0 0.000000 1.778827 0.000000 5 13 0 0.000000 0.000000 -1.713116 6 13 0 0.000000 0.000000 1.713116 7 17 0 1.810055 0.000000 2.764702 8 17 0 -1.810055 0.000000 2.764702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.620109 0.000000 3 Br 3.752879 3.752879 0.000000 4 Br 3.752879 3.752879 3.557655 0.000000 5 Al 2.093354 2.093354 2.469614 2.469614 0.000000 6 Al 4.829819 4.829819 2.469614 2.469614 3.426232 7 Cl 5.529404 6.609047 3.752879 3.752879 4.829819 8 Cl 6.609047 5.529404 3.752879 3.752879 4.829819 6 7 8 6 Al 0.000000 7 Cl 2.093354 0.000000 8 Cl 2.093354 3.620109 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.764702 1.810055 0.000000 2 17 0 -2.764702 -1.810055 0.000000 3 35 0 0.000000 0.000000 -1.778827 4 35 0 0.000000 0.000000 1.778827 5 13 0 -1.713116 0.000000 0.000000 6 13 0 1.713116 0.000000 0.000000 7 17 0 2.764702 1.810055 0.000000 8 17 0 2.764702 -1.810055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5276983 0.2997874 0.2926428 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 752.0306038801 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.58D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40599071 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 17 0.000962492 0.000000000 0.000624432 2 17 -0.000962492 0.000000000 0.000624432 3 35 0.000000000 -0.002962477 0.000000000 4 35 0.000000000 0.002962477 0.000000000 5 13 0.000000000 0.000000000 -0.004666576 6 13 0.000000000 0.000000000 0.004666576 7 17 0.000962492 0.000000000 -0.000624432 8 17 -0.000962492 0.000000000 -0.000624432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666576 RMS 0.001662975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002252310 RMS 0.001054443 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.87D-03 DEPred=-1.58D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5149D-01 Trust test= 1.19D+00 RLast= 1.84D-01 DXMaxT set to 5.51D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06295 0.07170 0.13376 0.14619 0.16749 Eigenvalues --- 0.16749 0.16749 0.16749 0.18385 0.18829 Eigenvalues --- 0.22248 0.27204 0.27336 0.27535 0.58001 Eigenvalues --- 0.82989 0.82989 0.82989 RFO step: Lambda=-2.29296928D-04 EMin= 6.29471902D-02 Quartic linear search produced a step of 0.25409. Iteration 1 RMS(Cart)= 0.01732719 RMS(Int)= 0.00013522 Iteration 2 RMS(Cart)= 0.00013376 RMS(Int)= 0.00003747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003747 ClnCor: largest displacement from symmetrization is 2.33D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95587 0.00052 -0.00278 0.00636 0.00358 3.95944 R2 3.95587 0.00052 -0.00278 0.00636 0.00358 3.95944 R3 4.66689 0.00225 0.00179 0.01582 0.01760 4.68450 R4 4.66689 0.00225 0.00179 0.01582 0.01760 4.68450 R5 4.66689 0.00225 0.00179 0.01582 0.01760 4.68450 R6 4.66689 0.00225 0.00179 0.01582 0.01760 4.68450 R7 3.95587 0.00052 -0.00278 0.00636 0.00358 3.95944 R8 3.95587 0.00052 -0.00278 0.00636 0.00358 3.95944 A1 1.53316 0.00039 -0.00987 0.00706 -0.00285 1.53032 A2 1.53316 0.00039 -0.00987 0.00706 -0.00285 1.53032 A3 2.08897 0.00194 0.02031 0.00728 0.02762 2.11660 A4 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A5 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A6 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A7 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A8 1.60843 -0.00039 0.00987 -0.00706 0.00285 1.61128 A9 1.60843 -0.00039 0.00987 -0.00706 0.00285 1.61128 A10 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A11 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A12 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A13 1.92673 -0.00055 -0.00849 -0.00097 -0.00939 1.91734 A14 2.08897 0.00194 0.02031 0.00728 0.02762 2.11660 D1 1.96712 -0.00086 -0.00658 -0.00420 -0.01081 1.95631 D2 -1.96712 0.00086 0.00658 0.00420 0.01081 -1.95631 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96712 0.00086 0.00658 0.00420 0.01081 -1.95631 D6 1.96712 -0.00086 -0.00658 -0.00420 -0.01081 1.95631 D7 -1.96712 0.00086 0.00658 0.00420 0.01081 -1.95631 D8 1.96712 -0.00086 -0.00658 -0.00420 -0.01081 1.95631 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96712 -0.00086 -0.00658 -0.00420 -0.01081 1.95631 D12 -1.96712 0.00086 0.00658 0.00420 0.01081 -1.95631 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.038272 0.001800 NO RMS Displacement 0.017341 0.001200 NO Predicted change in Energy=-1.872941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.826055 0.000000 -2.744450 2 17 0 -1.826055 0.000000 -2.744450 3 35 0 0.000000 -1.787984 0.000000 4 35 0 0.000000 1.787984 0.000000 5 13 0 0.000000 0.000000 -1.717034 6 13 0 0.000000 0.000000 1.717034 7 17 0 1.826055 0.000000 2.744450 8 17 0 -1.826055 0.000000 2.744450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.652110 0.000000 3 Br 3.750116 3.750116 0.000000 4 Br 3.750116 3.750116 3.575967 0.000000 5 Al 2.095247 2.095247 2.478929 2.478929 0.000000 6 Al 4.820717 4.820717 2.478929 2.478929 3.434067 7 Cl 5.488899 6.592869 3.750116 3.750116 4.820717 8 Cl 6.592869 5.488899 3.750116 3.750116 4.820717 6 7 8 6 Al 0.000000 7 Cl 2.095247 0.000000 8 Cl 2.095247 3.652110 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.744450 1.826055 0.000000 2 17 0 -2.744450 -1.826055 0.000000 3 35 0 0.000000 0.000000 -1.787984 4 35 0 0.000000 0.000000 1.787984 5 13 0 -1.717034 0.000000 0.000000 6 13 0 1.717034 0.000000 0.000000 7 17 0 2.744450 1.826055 0.000000 8 17 0 2.744450 -1.826055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204742 0.3009915 0.2943003 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.5019501423 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.54D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40623479 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 17 -0.000227158 0.000000000 0.000343324 2 17 0.000227158 0.000000000 0.000343324 3 35 0.000000000 -0.001093778 0.000000000 4 35 0.000000000 0.001093778 0.000000000 5 13 0.000000000 0.000000000 -0.002868288 6 13 0.000000000 0.000000000 0.002868288 7 17 -0.000227158 0.000000000 -0.000343324 8 17 0.000227158 0.000000000 -0.000343324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868288 RMS 0.000901959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150014 RMS 0.000530370 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 Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.44D-04 DEPred=-1.87D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 9.2750D-01 2.0102D-01 Trust test= 1.30D+00 RLast= 6.70D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06032 0.06295 0.12709 0.13451 0.16734 Eigenvalues --- 0.16734 0.16734 0.16734 0.18457 0.18888 Eigenvalues --- 0.22742 0.27209 0.27338 0.27535 0.58529 Eigenvalues --- 0.82989 0.82989 0.82989 RFO step: Lambda=-3.60232861D-05 EMin= 6.03180313D-02 Quartic linear search produced a step of 0.39259. Iteration 1 RMS(Cart)= 0.00506499 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95944 -0.00037 0.00140 0.00066 0.00207 3.96151 R2 3.95944 -0.00037 0.00140 0.00066 0.00207 3.96151 R3 4.68450 0.00115 0.00691 0.00442 0.01134 4.69583 R4 4.68450 0.00115 0.00691 0.00442 0.01134 4.69583 R5 4.68450 0.00115 0.00691 0.00442 0.01134 4.69583 R6 4.68450 0.00115 0.00691 0.00442 0.01134 4.69583 R7 3.95944 -0.00037 0.00140 0.00066 0.00207 3.96151 R8 3.95944 -0.00037 0.00140 0.00066 0.00207 3.96151 A1 1.53032 0.00084 -0.00112 0.00505 0.00395 1.53426 A2 1.53032 0.00084 -0.00112 0.00505 0.00395 1.53426 A3 2.11660 0.00035 0.01084 -0.00184 0.00901 2.12561 A4 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A5 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A6 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A7 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A8 1.61128 -0.00084 0.00112 -0.00505 -0.00395 1.60733 A9 1.61128 -0.00084 0.00112 -0.00505 -0.00395 1.60733 A10 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A11 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A12 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A13 1.91734 0.00005 -0.00369 0.00154 -0.00216 1.91518 A14 2.11660 0.00035 0.01084 -0.00184 0.00901 2.12561 D1 1.95631 -0.00028 -0.00424 -0.00010 -0.00433 1.95198 D2 -1.95631 0.00028 0.00424 0.00010 0.00433 -1.95198 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95631 0.00028 0.00424 0.00010 0.00433 -1.95198 D6 1.95631 -0.00028 -0.00424 -0.00010 -0.00433 1.95198 D7 -1.95631 0.00028 0.00424 0.00010 0.00433 -1.95198 D8 1.95631 -0.00028 -0.00424 -0.00010 -0.00433 1.95198 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95631 -0.00028 -0.00424 -0.00010 -0.00433 1.95198 D12 -1.95631 0.00028 0.00424 0.00010 0.00433 -1.95198 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.014527 0.001800 NO RMS Displacement 0.005062 0.001200 NO Predicted change in Energy=-3.813132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.831623 0.000000 -2.744429 2 17 0 -1.831623 0.000000 -2.744429 3 35 0 0.000000 -1.788911 0.000000 4 35 0 0.000000 1.788911 0.000000 5 13 0 0.000000 0.000000 -1.724721 6 13 0 0.000000 0.000000 1.724721 7 17 0 1.831623 0.000000 2.744429 8 17 0 -1.831623 0.000000 2.744429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.663247 0.000000 3 Br 3.753257 3.753257 0.000000 4 Br 3.753257 3.753257 3.577822 0.000000 5 Al 2.096342 2.096342 2.484928 2.484928 0.000000 6 Al 4.829922 4.829922 2.484928 2.484928 3.449442 7 Cl 5.488858 6.599011 3.753257 3.753257 4.829922 8 Cl 6.599011 5.488858 3.753257 3.753257 4.829922 6 7 8 6 Al 0.000000 7 Cl 2.096342 0.000000 8 Cl 2.096342 3.663247 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.744429 1.831623 0.000000 2 17 0 -2.744429 -1.831623 0.000000 3 35 0 0.000000 0.000000 -1.788911 4 35 0 0.000000 0.000000 1.788911 5 13 0 -1.724721 0.000000 0.000000 6 13 0 1.724721 0.000000 0.000000 7 17 0 2.744429 1.831623 0.000000 8 17 0 2.744429 -1.831623 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186728 0.3002296 0.2939690 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.4832222755 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.65D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40628294 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 17 -0.000797423 0.000000000 0.000376376 2 17 0.000797423 0.000000000 0.000376376 3 35 0.000000000 -0.000308226 0.000000000 4 35 0.000000000 0.000308226 0.000000000 5 13 0.000000000 0.000000000 -0.001761236 6 13 0.000000000 0.000000000 0.001761236 7 17 -0.000797423 0.000000000 -0.000376376 8 17 0.000797423 0.000000000 -0.000376376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761236 RMS 0.000629288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879805 RMS 0.000394516 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 5 6 7 8 9 DE= -4.81D-05 DEPred=-3.81D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 9.2750D-01 9.2122D-02 Trust test= 1.26D+00 RLast= 3.07D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05639 0.06295 0.09587 0.13515 0.16681 Eigenvalues --- 0.16681 0.16681 0.16681 0.18519 0.18927 Eigenvalues --- 0.21990 0.27214 0.27338 0.27535 0.59469 Eigenvalues --- 0.82989 0.82989 0.82989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.94041663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32214 -0.32214 Iteration 1 RMS(Cart)= 0.00341393 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 5.63D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96151 -0.00088 0.00067 -0.00120 -0.00054 3.96098 R2 3.96151 -0.00088 0.00067 -0.00120 -0.00054 3.96098 R3 4.69583 0.00046 0.00365 0.00098 0.00463 4.70046 R4 4.69583 0.00046 0.00365 0.00098 0.00463 4.70046 R5 4.69583 0.00046 0.00365 0.00098 0.00463 4.70046 R6 4.69583 0.00046 0.00365 0.00098 0.00463 4.70046 R7 3.96151 -0.00088 0.00067 -0.00120 -0.00054 3.96098 R8 3.96151 -0.00088 0.00067 -0.00120 -0.00054 3.96098 A1 1.53426 0.00054 0.00127 0.00235 0.00362 1.53789 A2 1.53426 0.00054 0.00127 0.00235 0.00362 1.53789 A3 2.12561 -0.00012 0.00290 -0.00182 0.00108 2.12669 A4 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A5 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A6 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A7 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A8 1.60733 -0.00054 -0.00127 -0.00235 -0.00362 1.60371 A9 1.60733 -0.00054 -0.00127 -0.00235 -0.00362 1.60371 A10 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A11 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A12 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A13 1.91518 0.00014 -0.00070 0.00102 0.00032 1.91550 A14 2.12561 -0.00012 0.00290 -0.00182 0.00108 2.12669 D1 1.95198 -0.00004 -0.00139 0.00035 -0.00104 1.95094 D2 -1.95198 0.00004 0.00139 -0.00035 0.00104 -1.95094 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95198 0.00004 0.00139 -0.00035 0.00104 -1.95094 D6 1.95198 -0.00004 -0.00139 0.00035 -0.00104 1.95094 D7 -1.95198 0.00004 0.00139 -0.00035 0.00104 -1.95094 D8 1.95198 -0.00004 -0.00139 0.00035 -0.00104 1.95094 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95198 -0.00004 -0.00139 0.00035 -0.00104 1.95094 D12 -1.95198 0.00004 0.00139 -0.00035 0.00104 -1.95094 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.009340 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-9.313563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.831926 0.000000 -2.748244 2 17 0 -1.831926 0.000000 -2.748244 3 35 0 0.000000 -1.787544 0.000000 4 35 0 0.000000 1.787544 0.000000 5 13 0 0.000000 0.000000 -1.729663 6 13 0 0.000000 0.000000 1.729663 7 17 0 1.831926 0.000000 2.748244 8 17 0 -1.831926 0.000000 2.748244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.663853 0.000000 3 Br 3.755545 3.755545 0.000000 4 Br 3.755545 3.755545 3.575089 0.000000 5 Al 2.096059 2.096059 2.487378 2.487378 0.000000 6 Al 4.838141 4.838141 2.487378 2.487378 3.459327 7 Cl 5.496489 6.605695 3.755545 3.755545 4.838141 8 Cl 6.605695 5.496489 3.755545 3.755545 4.838141 6 7 8 6 Al 0.000000 7 Cl 2.096059 0.000000 8 Cl 2.096059 3.663853 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748244 1.831926 0.000000 2 17 0 -2.748244 -1.831926 0.000000 3 35 0 0.000000 0.000000 -1.787544 4 35 0 0.000000 0.000000 1.787544 5 13 0 -1.729663 0.000000 0.000000 6 13 0 1.729663 0.000000 0.000000 7 17 0 2.748244 1.831926 0.000000 8 17 0 2.748244 -1.831926 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5190011 0.2995165 0.2934431 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9840969150 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40629637 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000775921 0.000000000 0.000345174 2 17 0.000775921 0.000000000 0.000345174 3 35 0.000000000 -0.000141912 0.000000000 4 35 0.000000000 0.000141912 0.000000000 5 13 0.000000000 0.000000000 -0.001109225 6 13 0.000000000 0.000000000 0.001109225 7 17 -0.000775921 0.000000000 -0.000345174 8 17 0.000775921 0.000000000 -0.000345174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109225 RMS 0.000473719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845881 RMS 0.000311900 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 5 6 7 8 9 10 DE= -1.34D-05 DEPred=-9.31D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 9.2750D-01 3.6902D-02 Trust test= 1.44D+00 RLast= 1.23D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05528 0.06295 0.08012 0.13549 0.16644 Eigenvalues --- 0.16644 0.16644 0.16644 0.18551 0.18946 Eigenvalues --- 0.20796 0.27216 0.27337 0.27535 0.49160 Eigenvalues --- 0.82989 0.82989 0.82989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.91737696D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45634 -1.81880 0.36246 Iteration 1 RMS(Cart)= 0.00333416 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96098 -0.00085 -0.00153 -0.00137 -0.00290 3.95808 R2 3.96098 -0.00085 -0.00153 -0.00137 -0.00290 3.95808 R3 4.70046 0.00020 0.00264 0.00049 0.00313 4.70359 R4 4.70046 0.00020 0.00264 0.00049 0.00313 4.70359 R5 4.70046 0.00020 0.00264 0.00049 0.00313 4.70359 R6 4.70046 0.00020 0.00264 0.00049 0.00313 4.70359 R7 3.96098 -0.00085 -0.00153 -0.00137 -0.00290 3.95808 R8 3.96098 -0.00085 -0.00153 -0.00137 -0.00290 3.95808 A1 1.53789 0.00021 0.00385 -0.00059 0.00326 1.54114 A2 1.53789 0.00021 0.00385 -0.00059 0.00326 1.54114 A3 2.12669 -0.00015 -0.00169 0.00118 -0.00052 2.12617 A4 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A5 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A6 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A7 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A8 1.60371 -0.00021 -0.00385 0.00059 -0.00326 1.60045 A9 1.60371 -0.00021 -0.00385 0.00059 -0.00326 1.60045 A10 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A11 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A12 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A13 1.91550 0.00009 0.00126 -0.00049 0.00077 1.91627 A14 2.12669 -0.00015 -0.00169 0.00118 -0.00052 2.12617 D1 1.95094 0.00002 0.00005 -0.00038 -0.00033 1.95061 D2 -1.95094 -0.00002 -0.00005 0.00038 0.00033 -1.95061 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95094 -0.00002 -0.00005 0.00038 0.00033 -1.95061 D6 1.95094 0.00002 0.00005 -0.00038 -0.00033 1.95061 D7 -1.95094 -0.00002 -0.00005 0.00038 0.00033 -1.95061 D8 1.95094 0.00002 0.00005 -0.00038 -0.00033 1.95061 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95094 0.00002 0.00005 -0.00038 -0.00033 1.95061 D12 -1.95094 -0.00002 -0.00005 0.00038 0.00033 -1.95061 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.007671 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-5.631269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.830322 0.000000 -2.752031 2 17 0 -1.830322 0.000000 -2.752031 3 35 0 0.000000 -1.785913 0.000000 4 35 0 0.000000 1.785913 0.000000 5 13 0 0.000000 0.000000 -1.733723 6 13 0 0.000000 0.000000 1.733723 7 17 0 1.830322 0.000000 2.752031 8 17 0 -1.830322 0.000000 2.752031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.660644 0.000000 3 Br 3.756759 3.756759 0.000000 4 Br 3.756759 3.756759 3.571826 0.000000 5 Al 2.094524 2.094524 2.489032 2.489032 0.000000 6 Al 4.844798 4.844798 2.489032 2.489032 3.467445 7 Cl 5.504063 6.610221 3.756759 3.756759 4.844798 8 Cl 6.610221 5.504063 3.756759 3.756759 4.844798 6 7 8 6 Al 0.000000 7 Cl 2.094524 0.000000 8 Cl 2.094524 3.660644 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.752031 1.830322 0.000000 2 17 0 -2.752031 -1.830322 0.000000 3 35 0 0.000000 0.000000 -1.785913 4 35 0 0.000000 0.000000 1.785913 5 13 0 -1.733723 0.000000 0.000000 6 13 0 1.733723 0.000000 0.000000 7 17 0 2.752031 1.830322 0.000000 8 17 0 2.752031 -1.830322 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199311 0.2990114 0.2929749 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8309247667 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630614 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000344462 0.000000000 0.000143143 2 17 0.000344462 0.000000000 0.000143143 3 35 0.000000000 -0.000104215 0.000000000 4 35 0.000000000 0.000104215 0.000000000 5 13 0.000000000 0.000000000 -0.000288789 6 13 0.000000000 0.000000000 0.000288789 7 17 -0.000344462 0.000000000 -0.000143143 8 17 0.000344462 0.000000000 -0.000143143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344462 RMS 0.000176198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370604 RMS 0.000133536 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 5 6 7 8 9 10 11 DE= -9.77D-06 DEPred=-5.63D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 9.2750D-01 3.3037D-02 Trust test= 1.74D+00 RLast= 1.10D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05656 0.06295 0.08735 0.13574 0.16613 Eigenvalues --- 0.16613 0.16613 0.16613 0.18575 0.18959 Eigenvalues --- 0.19524 0.27218 0.27336 0.27535 0.31244 Eigenvalues --- 0.82989 0.82989 0.82989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.18793018D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95295 -1.92691 1.09516 -0.12120 Iteration 1 RMS(Cart)= 0.00086085 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.60D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95808 -0.00037 -0.00199 0.00001 -0.00198 3.95610 R2 3.95808 -0.00037 -0.00199 0.00001 -0.00198 3.95610 R3 4.70359 0.00004 -0.00016 0.00033 0.00017 4.70376 R4 4.70359 0.00004 -0.00016 0.00033 0.00017 4.70376 R5 4.70359 0.00004 -0.00016 0.00033 0.00017 4.70376 R6 4.70359 0.00004 -0.00016 0.00033 0.00017 4.70376 R7 3.95808 -0.00037 -0.00199 0.00001 -0.00198 3.95610 R8 3.95808 -0.00037 -0.00199 0.00001 -0.00198 3.95610 A1 1.54114 -0.00007 0.00005 -0.00021 -0.00016 1.54098 A2 1.54114 -0.00007 0.00005 -0.00021 -0.00016 1.54098 A3 2.12617 -0.00008 -0.00045 -0.00033 -0.00078 2.12539 A4 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A5 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A6 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A7 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A8 1.60045 0.00007 -0.00005 0.00021 0.00016 1.60061 A9 1.60045 0.00007 -0.00005 0.00021 0.00016 1.60061 A10 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A11 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A12 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A13 1.91627 0.00001 0.00016 0.00007 0.00022 1.91649 A14 2.12617 -0.00008 -0.00045 -0.00033 -0.00078 2.12539 D1 1.95061 0.00004 0.00017 0.00017 0.00034 1.95095 D2 -1.95061 -0.00004 -0.00017 -0.00017 -0.00034 -1.95095 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95061 -0.00004 -0.00017 -0.00017 -0.00034 -1.95095 D6 1.95061 0.00004 0.00017 0.00017 0.00034 1.95095 D7 -1.95061 -0.00004 -0.00017 -0.00017 -0.00034 -1.95095 D8 1.95061 0.00004 0.00017 0.00017 0.00034 1.95095 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95061 0.00004 0.00017 0.00017 0.00034 1.95095 D12 -1.95061 -0.00004 -0.00017 -0.00017 -0.00034 -1.95095 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-9.144575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.829009 0.000000 -2.752159 2 17 0 -1.829009 0.000000 -2.752159 3 35 0 0.000000 -1.786118 0.000000 4 35 0 0.000000 1.786118 0.000000 5 13 0 0.000000 0.000000 -1.733644 6 13 0 0.000000 0.000000 1.733644 7 17 0 1.829009 0.000000 2.752159 8 17 0 -1.829009 0.000000 2.752159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658018 0.000000 3 Br 3.756311 3.756311 0.000000 4 Br 3.756311 3.756311 3.572236 0.000000 5 Al 2.093477 2.093477 2.489124 2.489124 0.000000 6 Al 4.844348 4.844348 2.489124 2.489124 3.467289 7 Cl 5.504319 6.608981 3.756311 3.756311 4.844348 8 Cl 6.608981 5.504319 3.756311 3.756311 4.844348 6 7 8 6 Al 0.000000 7 Cl 2.093477 0.000000 8 Cl 2.093477 3.658018 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.752159 1.829009 0.000000 2 17 0 -2.752159 -1.829009 0.000000 3 35 0 0.000000 0.000000 -1.786118 4 35 0 0.000000 0.000000 1.786118 5 13 0 -1.733644 0.000000 0.000000 6 13 0 1.733644 0.000000 0.000000 7 17 0 2.752159 1.829009 0.000000 8 17 0 2.752159 -1.829009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202289 0.2991154 0.2929410 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0310643695 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630790 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017815 0.000000000 -0.000004483 2 17 0.000017815 0.000000000 -0.000004483 3 35 0.000000000 -0.000075355 0.000000000 4 35 0.000000000 0.000075355 0.000000000 5 13 0.000000000 0.000000000 -0.000006126 6 13 0.000000000 0.000000000 0.000006126 7 17 -0.000017815 0.000000000 0.000004483 8 17 0.000017815 0.000000000 0.000004483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075355 RMS 0.000023078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043226 RMS 0.000021476 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 5 6 7 8 9 10 11 12 DE= -1.76D-06 DEPred=-9.14D-07 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-03 DXNew= 9.2750D-01 1.2882D-02 Trust test= 1.92D+00 RLast= 4.29D-03 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05582 0.06295 0.08516 0.13570 0.16616 Eigenvalues --- 0.16616 0.16616 0.16616 0.17408 0.18571 Eigenvalues --- 0.18956 0.22857 0.27218 0.27336 0.27535 Eigenvalues --- 0.82989 0.82989 0.82989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.58112921D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.21875 -2.31252 2.15750 -1.18404 0.12031 Iteration 1 RMS(Cart)= 0.00026724 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95610 -0.00001 -0.00006 0.00000 -0.00006 3.95604 R2 3.95610 -0.00001 -0.00006 0.00000 -0.00006 3.95604 R3 4.70376 0.00003 0.00036 0.00000 0.00036 4.70412 R4 4.70376 0.00003 0.00036 0.00000 0.00036 4.70412 R5 4.70376 0.00003 0.00036 0.00000 0.00036 4.70412 R6 4.70376 0.00003 0.00036 0.00000 0.00036 4.70412 R7 3.95610 -0.00001 -0.00006 0.00000 -0.00006 3.95604 R8 3.95610 -0.00001 -0.00006 0.00000 -0.00006 3.95604 A1 1.54098 -0.00004 -0.00038 0.00000 -0.00038 1.54061 A2 1.54098 -0.00004 -0.00038 0.00000 -0.00038 1.54061 A3 2.12539 -0.00002 -0.00032 0.00000 -0.00032 2.12507 A4 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A5 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A6 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A7 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A8 1.60061 0.00004 0.00038 0.00000 0.00038 1.60099 A9 1.60061 0.00004 0.00038 0.00000 0.00038 1.60099 A10 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A11 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A12 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A13 1.91649 0.00000 0.00003 0.00000 0.00003 1.91653 A14 2.12539 -0.00002 -0.00032 0.00000 -0.00032 2.12507 D1 1.95095 0.00002 0.00020 0.00000 0.00019 1.95114 D2 -1.95095 -0.00002 -0.00020 0.00000 -0.00019 -1.95114 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95095 -0.00002 -0.00020 0.00000 -0.00019 -1.95114 D6 1.95095 0.00002 0.00020 0.00000 0.00019 1.95114 D7 -1.95095 -0.00002 -0.00020 0.00000 -0.00019 -1.95114 D8 1.95095 0.00002 0.00020 0.00000 0.00019 1.95114 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95095 0.00002 0.00020 0.00000 0.00019 1.95114 D12 -1.95095 -0.00002 -0.00020 0.00000 -0.00019 -1.95114 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.333195D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R2 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R3 R(3,5) 2.4891 -DE/DX = 0.0 ! ! R4 R(3,6) 2.4891 -DE/DX = 0.0 ! ! R5 R(4,5) 2.4891 -DE/DX = 0.0 ! ! R6 R(4,6) 2.4891 -DE/DX = 0.0 ! ! R7 R(6,7) 2.0935 -DE/DX = 0.0 ! ! R8 R(6,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(5,3,6) 88.2918 -DE/DX = 0.0 ! ! A2 A(5,4,6) 88.2918 -DE/DX = 0.0 ! ! A3 A(1,5,2) 121.776 -DE/DX = 0.0 ! ! A4 A(1,5,3) 109.8071 -DE/DX = 0.0 ! ! A5 A(1,5,4) 109.8071 -DE/DX = 0.0 ! ! A6 A(2,5,3) 109.8071 -DE/DX = 0.0 ! ! A7 A(2,5,4) 109.8071 -DE/DX = 0.0 ! ! A8 A(3,5,4) 91.7082 -DE/DX = 0.0 ! ! A9 A(3,6,4) 91.7082 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.8071 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.8071 -DE/DX = 0.0 ! ! A12 A(4,6,7) 109.8071 -DE/DX = 0.0 ! ! A13 A(4,6,8) 109.8071 -DE/DX = 0.0 ! ! A14 A(7,6,8) 121.776 -DE/DX = 0.0 ! ! D1 D(6,3,5,1) 111.7812 -DE/DX = 0.0 ! ! D2 D(6,3,5,2) -111.7812 -DE/DX = 0.0 ! ! D3 D(6,3,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,3,6,4) 0.0 -DE/DX = 0.0 ! ! D5 D(5,3,6,7) -111.7812 -DE/DX = 0.0 ! ! D6 D(5,3,6,8) 111.7812 -DE/DX = 0.0 ! ! D7 D(6,4,5,1) -111.7812 -DE/DX = 0.0 ! ! D8 D(6,4,5,2) 111.7812 -DE/DX = 0.0 ! ! D9 D(6,4,5,3) 0.0 -DE/DX = 0.0 ! ! D10 D(5,4,6,3) 0.0 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 111.7812 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) -111.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.829009 0.000000 -2.752159 2 17 0 -1.829009 0.000000 -2.752159 3 35 0 0.000000 -1.786118 0.000000 4 35 0 0.000000 1.786118 0.000000 5 13 0 0.000000 0.000000 -1.733644 6 13 0 0.000000 0.000000 1.733644 7 17 0 1.829009 0.000000 2.752159 8 17 0 -1.829009 0.000000 2.752159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658018 0.000000 3 Br 3.756311 3.756311 0.000000 4 Br 3.756311 3.756311 3.572236 0.000000 5 Al 2.093477 2.093477 2.489124 2.489124 0.000000 6 Al 4.844348 4.844348 2.489124 2.489124 3.467289 7 Cl 5.504319 6.608981 3.756311 3.756311 4.844348 8 Cl 6.608981 5.504319 3.756311 3.756311 4.844348 6 7 8 6 Al 0.000000 7 Cl 2.093477 0.000000 8 Cl 2.093477 3.658018 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.752159 1.829009 0.000000 2 17 0 -2.752159 -1.829009 0.000000 3 35 0 0.000000 0.000000 -1.786118 4 35 0 0.000000 0.000000 1.786118 5 13 0 -1.733644 0.000000 0.000000 6 13 0 1.733644 0.000000 0.000000 7 17 0 2.752159 1.829009 0.000000 8 17 0 2.752159 -1.829009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202289 0.2991154 0.2929410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15905 Alpha occ. eigenvalues -- -56.15904 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80224 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79924 -2.79923 Alpha occ. eigenvalues -- -0.85445 -0.84201 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49398 -0.48450 -0.43060 -0.42575 Alpha occ. eigenvalues -- -0.41813 -0.40560 -0.40317 -0.38048 -0.37062 Alpha occ. eigenvalues -- -0.36917 -0.35834 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06864 -0.06240 -0.03020 0.01468 0.01671 Alpha virt. eigenvalues -- 0.02758 0.02928 0.04715 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13533 0.14951 0.16252 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21431 0.32021 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34116 0.34779 0.41244 0.43204 Alpha virt. eigenvalues -- 0.43426 0.43573 0.45083 0.45509 0.46122 Alpha virt. eigenvalues -- 0.48465 0.50131 0.50690 0.53932 0.55141 Alpha virt. eigenvalues -- 0.55993 0.57303 0.59709 0.60592 0.61063 Alpha virt. eigenvalues -- 0.61894 0.62560 0.62895 0.64006 0.67441 Alpha virt. eigenvalues -- 0.68141 0.68422 0.79567 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89339 0.90280 0.91711 0.92668 Alpha virt. eigenvalues -- 0.94965 0.95382 0.98983 1.01980 1.20471 Alpha virt. eigenvalues -- 1.21263 1.27161 1.27691 19.05621 19.81384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828115 -0.017282 -0.017826 -0.017826 0.412319 -0.004219 2 Cl -0.017282 16.828115 -0.017826 -0.017826 0.412319 -0.004219 3 Br -0.017826 -0.017826 6.815817 -0.047412 0.213387 0.213387 4 Br -0.017826 -0.017826 -0.047412 6.815817 0.213387 0.213387 5 Al 0.412319 0.412319 0.213387 0.213387 11.303395 -0.036903 6 Al -0.004219 -0.004219 0.213387 0.213387 -0.036903 11.303395 7 Cl 0.000048 -0.000001 -0.017826 -0.017826 -0.004219 0.412319 8 Cl -0.000001 0.000048 -0.017826 -0.017826 -0.004219 0.412319 7 8 1 Cl 0.000048 -0.000001 2 Cl -0.000001 0.000048 3 Br -0.017826 -0.017826 4 Br -0.017826 -0.017826 5 Al -0.004219 -0.004219 6 Al 0.412319 0.412319 7 Cl 16.828115 -0.017282 8 Cl -0.017282 16.828115 Mulliken charges: 1 1 Cl -0.183329 2 Cl -0.183329 3 Br -0.123876 4 Br -0.123876 5 Al 0.490533 6 Al 0.490533 7 Cl -0.183329 8 Cl -0.183329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183329 2 Cl -0.183329 3 Br -0.123876 4 Br -0.123876 5 Al 0.490533 6 Al 0.490533 7 Cl -0.183329 8 Cl -0.183329 Electronic spatial extent (au): = 3338.5580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6981 YY= -114.1700 ZZ= -104.1861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3467 YY= -2.8187 ZZ= 7.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1550 YYYY= -1155.1926 ZZZZ= -708.2789 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2347 XXZZ= -580.2454 YYZZ= -317.4552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500310643695D+02 E-N=-7.084737393211D+03 KE= 2.329846492174D+03 Symmetry AG KE= 6.165031802531D+02 Symmetry B1G KE= 4.348494801883D+02 Symmetry B2G KE= 6.651103793524D+01 Symmetry B3G KE= 4.698316747025D+01 Symmetry AU KE= 4.561549051460D+01 Symmetry B1U KE= 6.739574834828D+01 Symmetry B2U KE= 4.361649849473D+02 Symmetry B3U KE= 6.158234025170D+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 isomer5_opt_631Gpp\\0,1\Cl,1.8290092488,0.,-2.752159443\Cl,-1.82900924 89,0.,-2.752159443\Br,0.,-1.7861179873,0.\Br,0.,1.7861179873,0.\Al,0., 0.,-1.7336443066\Al,0.,0.,1.7336443066\Cl,1.8290092489,0.,2.752159443\ Cl,-1.8290092488,0.,2.752159443\\Version=ES64L-G09RevD.01\State=1-AG\H F=-2352.4063079\RMSD=2.004e-09\RMSF=2.308e-05\Dipole=0.,0.,0.\Quadrupo le=-2.0955995,5.3272525,-3.2316529,0.,0.,0.\PG=D02H [C2(Al1.Al1),C2"(B r1.Br1),SG"(Cl4)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 2 minutes 29.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 6 13:17:42 2015.