Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105580/Gau-25618.inp" -scrdir="/home/scan-user-1/run/105580/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25619. 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 9-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8778904.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.78689 1.7235 -0.00821 Al 0.7564 0.18031 -0.00794 Cl 0.75634 1.7235 -0.00794 Cl -0.78685 0.18031 -0.00794 Cl -1.70037 2.63664 -1.83833 Cl -1.70158 2.63817 1.82054 Br 1.7315 -0.79516 1.94391 Br 1.73157 -0.79466 -1.96001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0758 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0918 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.067 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0921 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0896 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0763 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.0787 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0807 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5189 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 116.5706 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5268 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -116.5703 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -116.5547 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.5339 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 116.5645 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.53 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.786892 1.723499 -0.008210 2 13 0 0.756398 0.180312 -0.007940 3 17 0 0.756337 1.723502 -0.007940 4 17 0 -0.786849 0.180312 -0.007940 5 17 0 -1.700371 2.636635 -1.838330 6 17 0 -1.701579 2.638173 1.820538 7 35 0 1.731496 -0.795162 1.943914 8 35 0 1.731572 -0.794657 -1.960008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543229 1.543190 0.000000 4 Cl 1.543187 1.543247 2.182397 0.000000 5 Cl 2.240000 3.926775 3.196804 3.196619 0.000000 6 Cl 2.240000 3.927603 3.197078 3.197052 3.658868 7 Br 4.061616 2.390000 3.332318 3.332168 6.153073 8 Br 4.061193 2.390000 3.332083 3.332203 4.854565 6 7 8 6 Cl 0.000000 7 Br 4.856853 0.000000 8 Br 6.153323 3.903922 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.651443 -0.000353 0.000050 2 13 0 0.531026 -0.000150 0.000068 3 17 0 -0.560190 -0.000320 1.091253 4 17 0 -0.560242 -0.000454 -1.091145 5 17 0 -2.943451 1.829487 -0.000272 6 17 0 -2.944601 -1.829381 0.000185 7 35 0 1.910712 -1.951706 -0.000113 8 35 0 1.909563 1.952216 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500861 0.3698272 0.2385323 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1003.9569590363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2351.17212072 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62140-101.62138-101.52318-101.52316 -56.14037 Alpha occ. eigenvalues -- -56.13562 -9.61157 -9.61151 -9.45516 -9.45513 Alpha occ. eigenvalues -- -7.36499 -7.36498 -7.36455 -7.36443 -7.35858 Alpha occ. eigenvalues -- -7.35852 -7.21481 -7.21478 -7.21032 -7.21028 Alpha occ. eigenvalues -- -7.21018 -7.21015 -4.30075 -4.29942 -2.86091 Alpha occ. eigenvalues -- -2.85764 -2.85607 -2.85295 -2.83643 -2.83547 Alpha occ. eigenvalues -- -1.19055 -1.03444 -0.82008 -0.81068 -0.77247 Alpha occ. eigenvalues -- -0.76175 -0.68112 -0.67144 -0.64740 -0.61944 Alpha occ. eigenvalues -- -0.53107 -0.47290 -0.41950 -0.38665 -0.38313 Alpha occ. eigenvalues -- -0.35159 -0.34496 -0.34076 -0.33110 -0.32175 Alpha occ. eigenvalues -- -0.32069 -0.31769 -0.30777 -0.29866 Alpha virt. eigenvalues -- -0.06352 -0.00705 -0.00466 -0.00328 0.01734 Alpha virt. eigenvalues -- 0.02579 0.04053 0.04961 0.06313 0.07363 Alpha virt. eigenvalues -- 0.10010 0.13835 0.15566 0.15816 0.17124 Alpha virt. eigenvalues -- 0.20543 0.22676 0.24424 0.24510 0.26862 Alpha virt. eigenvalues -- 0.27356 0.27390 0.36992 0.37072 0.39322 Alpha virt. eigenvalues -- 0.41058 0.41470 0.42448 0.46776 0.47151 Alpha virt. eigenvalues -- 0.48469 0.51943 0.55149 0.55570 0.56321 Alpha virt. eigenvalues -- 0.56826 0.60679 0.60761 0.60781 0.62087 Alpha virt. eigenvalues -- 0.66536 0.67863 0.68662 0.70450 0.71710 Alpha virt. eigenvalues -- 0.77112 0.80727 0.83089 0.84281 0.86871 Alpha virt. eigenvalues -- 0.86964 0.87697 0.87778 0.90690 0.93136 Alpha virt. eigenvalues -- 0.93901 0.99652 1.02943 1.03176 1.09927 Alpha virt. eigenvalues -- 1.13602 1.14525 1.24970 1.28923 1.46214 Alpha virt. eigenvalues -- 1.55839 1.66912 1.71292 19.35450 19.42831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.258169 -0.486047 0.343245 0.343280 0.400017 0.400044 2 Al -0.486047 12.432214 0.292998 0.292991 -0.017151 -0.017140 3 Cl 0.343245 0.292998 15.882162 -0.189166 -0.026796 -0.026792 4 Cl 0.343280 0.292991 -0.189166 15.882144 -0.026810 -0.026793 5 Cl 0.400017 -0.017151 -0.026796 -0.026810 16.958517 -0.021895 6 Cl 0.400044 -0.017140 -0.026792 -0.026793 -0.021895 16.958417 7 Br -0.017530 0.441911 -0.026519 -0.026531 -0.000053 -0.000193 8 Br -0.017536 0.441895 -0.026521 -0.026513 -0.000195 -0.000053 7 8 1 Al -0.017530 -0.017536 2 Al 0.441911 0.441895 3 Cl -0.026519 -0.026521 4 Cl -0.026531 -0.026513 5 Cl -0.000053 -0.000195 6 Cl -0.000193 -0.000053 7 Br 6.861411 -0.023374 8 Br -0.023374 6.861420 Mulliken charges: 1 1 Al -0.223643 2 Al -0.381672 3 Cl 0.777389 4 Cl 0.777398 5 Cl -0.265633 6 Cl -0.265595 7 Br -0.209122 8 Br -0.209122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.223643 2 Al -0.381672 3 Cl 0.777389 4 Cl 0.777398 5 Cl -0.265633 6 Cl -0.265595 7 Br -0.209122 8 Br -0.209122 Electronic spatial extent (au): = 2406.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1317 Y= -0.0032 Z= 0.0006 Tot= 0.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.1408 YY= -117.7253 ZZ= -95.2840 XY= 0.0022 XZ= -0.0003 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7574 YY= -4.3419 ZZ= 18.0993 XY= 0.0022 XZ= -0.0003 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.4221 YYY= 0.0107 ZZZ= -0.0001 XYY= 49.3794 XXY= 0.0135 XXZ= 0.0002 XZZ= 36.8093 YZZ= 0.0015 YYZ= -0.0009 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2624.3770 YYYY= -1397.5487 ZZZZ= -275.0091 XXXY= -0.0559 XXXZ= -0.0048 YYYX= -0.0412 YYYZ= 0.0138 ZZZX= -0.0039 ZZZY= 0.0133 XXYY= -692.2614 XXZZ= -451.1241 YYZZ= -280.3988 XXYZ= 0.0102 YYXZ= -0.0012 ZZXY= -0.0110 N-N= 1.003956959036D+03 E-N=-7.592302444150D+03 KE= 2.337833923652D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.727548332 0.727635649 -0.000273062 2 13 0.719409679 -0.719556384 0.000001116 3 17 0.798200447 0.800419625 0.000130051 4 17 -0.800226124 -0.798352740 0.000126846 5 17 0.011842705 -0.011831892 0.021488133 6 17 0.011870832 -0.011868465 -0.021475933 7 35 -0.006774939 0.006782630 -0.011727373 8 35 -0.006774267 0.006771577 0.011730222 ------------------------------------------------------------------- Cartesian Forces: Max 0.800419625 RMS 0.440244261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752959667 RMS 0.258997511 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 --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65428000D-01 EMin= 8.88201654D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04060598 RMS(Int)= 0.00078116 Iteration 2 RMS(Cart)= 0.00111388 RMS(Int)= 0.00005108 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91628 0.75126 0.00000 0.14178 0.14178 3.05806 R2 2.91620 0.75139 0.00000 0.14177 0.14177 3.05797 R3 4.23299 -0.02721 0.00000 -0.02153 -0.02153 4.21145 R4 4.23299 -0.02723 0.00000 -0.02155 -0.02155 4.21144 R5 2.91621 0.75296 0.00000 0.14214 0.14214 3.05834 R6 2.91631 0.75280 0.00000 0.14215 0.14215 3.05846 R7 4.51645 -0.01511 0.00000 -0.01326 -0.01326 4.50319 R8 4.51645 -0.01511 0.00000 -0.01326 -0.01326 4.50319 A1 1.57077 0.05897 0.00000 0.04278 0.04279 1.61357 A2 1.99100 -0.01448 0.00000 -0.01019 -0.01021 1.98079 A3 1.99128 -0.01451 0.00000 -0.01021 -0.01023 1.98105 A4 1.99084 -0.01447 0.00000 -0.01018 -0.01020 1.98064 A5 1.99128 -0.01451 0.00000 -0.01020 -0.01023 1.98106 A6 1.91138 0.00416 0.00000 0.00201 0.00186 1.91324 A7 1.57076 0.05791 0.00000 0.04253 0.04255 1.61330 A8 1.99124 -0.01415 0.00000 -0.01006 -0.01009 1.98115 A9 1.99101 -0.01414 0.00000 -0.01005 -0.01008 1.98093 A10 1.99105 -0.01414 0.00000 -0.01006 -0.01008 1.98097 A11 1.99108 -0.01414 0.00000 -0.01006 -0.01008 1.98100 A12 1.91141 0.00380 0.00000 0.00175 0.00161 1.91301 A13 1.57083 -0.05845 0.00000 -0.04265 -0.04267 1.52816 A14 1.57082 -0.05843 0.00000 -0.04265 -0.04267 1.52815 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D2 -2.03364 -0.01005 0.00000 -0.00772 -0.00764 -2.04128 D3 2.03454 0.01002 0.00000 0.00769 0.00762 2.04216 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D5 2.03378 0.01003 0.00000 0.00770 0.00763 2.04141 D6 -2.03454 -0.01001 0.00000 -0.00769 -0.00762 -2.04215 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D8 -2.03426 -0.00997 0.00000 -0.00776 -0.00769 -2.04195 D9 2.03390 0.00997 0.00000 0.00776 0.00769 2.04159 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 2.03443 0.00995 0.00000 0.00775 0.00768 2.04211 D12 -2.03383 -0.00997 0.00000 -0.00776 -0.00770 -2.04153 Item Value Threshold Converged? Maximum Force 0.752960 0.000015 NO RMS Force 0.258998 0.000010 NO Maximum Displacement 0.104287 0.000060 NO RMS Displacement 0.040464 0.000040 NO Predicted change in Energy=-3.247701D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.807457 1.744055 -0.008222 2 13 0 0.776068 0.160641 -0.007939 3 17 0 0.810430 1.778682 -0.007940 4 17 0 -0.842035 0.126214 -0.007942 5 17 0 -1.715090 2.651371 -1.830215 6 17 0 -1.716281 2.652870 1.812421 7 35 0 1.747199 -0.810849 1.939296 8 35 0 1.747280 -0.810369 -1.955374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239363 0.000000 3 Cl 1.618257 1.618405 0.000000 4 Cl 1.618210 1.618469 2.336940 0.000000 5 Cl 2.228605 3.966144 3.234274 3.234088 0.000000 6 Cl 2.228598 3.966953 3.234530 3.234504 3.642637 7 Br 4.104464 2.382984 3.372674 3.372529 6.179290 8 Br 4.104042 2.382985 3.372443 3.372570 4.897685 6 7 8 6 Cl 0.000000 7 Br 4.899912 0.000000 8 Br 6.179528 3.894669 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.685425 -0.000341 0.000045 2 13 0 0.553939 -0.000146 0.000065 3 17 0 -0.565861 -0.000313 1.168519 4 17 0 -0.565919 -0.000453 -1.168421 5 17 0 -2.969176 1.821379 -0.000257 6 17 0 -2.970302 -1.821257 0.000182 7 35 0 1.927995 -1.947088 -0.000105 8 35 0 1.926883 1.947581 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5457543 0.3599577 0.2362644 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 980.7910116644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2351.54928273 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.539010118 0.539084297 -0.000209832 2 13 0.530998139 -0.531126102 0.000001513 3 17 0.582113809 0.583716142 0.000098583 4 17 -0.583558291 -0.582234392 0.000094225 5 17 0.011204448 -0.011194513 0.019849399 6 17 0.011229735 -0.011227496 -0.019836645 7 35 -0.006489121 0.006496107 -0.010817592 8 35 -0.006488600 0.006485957 0.010820350 ------------------------------------------------------------------- Cartesian Forces: Max 0.583716142 RMS 0.323136264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551316921 RMS 0.189297929 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0236D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05889536 RMS(Int)= 0.02800100 Iteration 2 RMS(Cart)= 0.02589386 RMS(Int)= 0.00030533 Iteration 3 RMS(Cart)= 0.00007755 RMS(Int)= 0.00030145 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05806 0.55010 0.28356 0.00000 0.28356 3.34162 R2 3.05797 0.55021 0.28355 0.00000 0.28354 3.34152 R3 4.21145 -0.02535 -0.04307 0.00000 -0.04307 4.16839 R4 4.21144 -0.02536 -0.04309 0.00000 -0.04309 4.16835 R5 3.05834 0.55132 0.28427 0.00000 0.28427 3.34262 R6 3.05846 0.55118 0.28430 0.00000 0.28430 3.34276 R7 4.50319 -0.01413 -0.02652 0.00000 -0.02652 4.47667 R8 4.50319 -0.01413 -0.02651 0.00000 -0.02651 4.47668 A1 1.61357 0.02775 0.08559 0.00000 0.08567 1.69924 A2 1.98079 -0.00744 -0.02042 0.00000 -0.02056 1.96023 A3 1.98105 -0.00746 -0.02046 0.00000 -0.02060 1.96045 A4 1.98064 -0.00743 -0.02040 0.00000 -0.02054 1.96010 A5 1.98106 -0.00745 -0.02045 0.00000 -0.02059 1.96047 A6 1.91324 0.00373 0.00371 0.00000 0.00283 1.91606 A7 1.61330 0.02704 0.08509 0.00000 0.08517 1.69848 A8 1.98115 -0.00718 -0.02018 0.00000 -0.02033 1.96082 A9 1.98093 -0.00717 -0.02016 0.00000 -0.02030 1.96063 A10 1.98097 -0.00717 -0.02017 0.00000 -0.02031 1.96065 A11 1.98100 -0.00717 -0.02016 0.00000 -0.02031 1.96070 A12 1.91301 0.00337 0.00321 0.00000 0.00233 1.91535 A13 1.52816 -0.02740 -0.08534 0.00000 -0.08542 1.44274 A14 1.52815 -0.02739 -0.08534 0.00000 -0.08542 1.44273 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D2 -2.04128 -0.00379 -0.01529 0.00000 -0.01487 -2.05616 D3 2.04216 0.00377 0.01524 0.00000 0.01483 2.05699 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D5 2.04141 0.00378 0.01526 0.00000 0.01485 2.05626 D6 -2.04215 -0.00376 -0.01524 0.00000 -0.01482 -2.05698 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D8 -2.04195 -0.00380 -0.01538 0.00000 -0.01498 -2.05693 D9 2.04159 0.00380 0.01538 0.00000 0.01498 2.05657 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 2.04211 0.00378 0.01536 0.00000 0.01495 2.05707 D12 -2.04153 -0.00380 -0.01539 0.00000 -0.01499 -2.05652 Item Value Threshold Converged? Maximum Force 0.551317 0.000015 NO RMS Force 0.189298 0.000010 NO Maximum Displacement 0.215311 0.000060 NO RMS Displacement 0.080271 0.000040 NO Predicted change in Energy=-3.979470D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.842518 1.779096 -0.008245 2 13 0 0.809336 0.127370 -0.007938 3 17 0 0.922147 1.892606 -0.007939 4 17 0 -0.955972 0.014484 -0.007947 5 17 0 -1.739062 2.675375 -1.813380 6 17 0 -1.740216 2.676796 1.795583 7 35 0 1.773154 -0.836771 1.929435 8 35 0 1.773245 -0.836343 -1.945484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335984 0.000000 3 Cl 1.768311 1.768837 0.000000 4 Cl 1.768255 1.768914 2.656063 0.000000 5 Cl 2.205816 4.030668 3.309740 3.309556 0.000000 6 Cl 2.205793 4.031436 3.309958 3.309934 3.608964 7 Br 4.176015 2.368951 3.453568 3.453435 6.219285 8 Br 4.175599 2.368955 3.453348 3.453489 4.968492 6 7 8 6 Cl 0.000000 7 Br 4.970598 0.000000 8 Br 6.219497 3.874919 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.743113 -0.000319 0.000033 2 13 0 0.592871 -0.000137 0.000059 3 17 0 -0.575534 -0.000300 1.328071 4 17 0 -0.575605 -0.000453 -1.327993 5 17 0 -3.011208 1.804552 -0.000229 6 17 0 -3.012275 -1.804412 0.000177 7 35 0 1.956548 -1.937226 -0.000090 8 35 0 1.955500 1.937693 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356120 0.3428153 0.2327796 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 940.5663814458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000003 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.01548526 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.298213685 0.298262809 -0.000127039 2 13 0.291085903 -0.291176636 0.000001078 3 17 0.296003421 0.296899688 0.000056463 4 17 -0.296799159 -0.296075699 0.000051870 5 17 0.010211923 -0.010203561 0.016403186 6 17 0.010230969 -0.010229031 -0.016388431 7 35 -0.006259646 0.006265386 -0.009055402 8 35 -0.006259725 0.006257044 0.009058275 ------------------------------------------------------------------- Cartesian Forces: Max 0.298262809 RMS 0.170807048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287665667 RMS 0.098870446 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 1.68150. Iteration 1 RMS(Cart)= 0.08261795 RMS(Int)= 0.09281340 Iteration 2 RMS(Cart)= 0.06191752 RMS(Int)= 0.02415523 Iteration 3 RMS(Cart)= 0.02230764 RMS(Int)= 0.00087782 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00087781 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34162 0.28698 0.47681 0.00000 0.47681 3.81843 R2 3.34152 0.28705 0.47678 0.00000 0.47678 3.81830 R3 4.16839 -0.02172 -0.07242 0.00000 -0.07242 4.09597 R4 4.16835 -0.02173 -0.07246 0.00000 -0.07246 4.09588 R5 3.34262 0.28767 0.47801 0.00000 0.47801 3.82063 R6 3.34276 0.28758 0.47805 0.00000 0.47805 3.82082 R7 4.47667 -0.01250 -0.04459 0.00000 -0.04459 4.43208 R8 4.47668 -0.01250 -0.04458 0.00000 -0.04458 4.43209 A1 1.69924 -0.01295 0.14406 0.00000 0.14423 1.84346 A2 1.96023 0.00173 -0.03457 0.00000 -0.03502 1.92521 A3 1.96045 0.00172 -0.03463 0.00000 -0.03508 1.92537 A4 1.96010 0.00174 -0.03454 0.00000 -0.03498 1.92512 A5 1.96047 0.00172 -0.03462 0.00000 -0.03506 1.92541 A6 1.91606 0.00444 0.00475 0.00000 0.00214 1.91820 A7 1.69848 -0.01329 0.14322 0.00000 0.14336 1.84184 A8 1.96082 0.00192 -0.03418 0.00000 -0.03465 1.92618 A9 1.96063 0.00194 -0.03414 0.00000 -0.03461 1.92601 A10 1.96065 0.00193 -0.03416 0.00000 -0.03462 1.92603 A11 1.96070 0.00193 -0.03414 0.00000 -0.03462 1.92608 A12 1.91535 0.00401 0.00392 0.00000 0.00134 1.91668 A13 1.44274 0.01312 -0.14364 0.00000 -0.14379 1.29895 A14 1.44273 0.01312 -0.14364 0.00000 -0.14379 1.29894 D1 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D2 -2.05616 0.00429 -0.02501 0.00000 -0.02383 -2.07999 D3 2.05699 -0.00431 0.02493 0.00000 0.02375 2.08074 D4 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D5 2.05626 -0.00430 0.02497 0.00000 0.02379 2.08005 D6 -2.05698 0.00431 -0.02493 0.00000 -0.02374 -2.08072 D7 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D8 -2.05693 0.00418 -0.02519 0.00000 -0.02403 -2.08096 D9 2.05657 -0.00417 0.02519 0.00000 0.02404 2.08061 D10 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D11 2.05707 -0.00418 0.02515 0.00000 0.02399 2.08106 D12 -2.05652 0.00417 -0.02520 0.00000 -0.02405 -2.08057 Item Value Threshold Converged? Maximum Force 0.287666 0.000015 NO RMS Force 0.098870 0.000010 NO Maximum Displacement 0.380020 0.000060 NO RMS Displacement 0.134411 0.000040 NO Predicted change in Energy=-9.764305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.882481 1.819029 -0.008279 2 13 0 0.846276 0.090426 -0.007940 3 17 0 1.119392 2.093684 -0.007940 4 17 0 -1.157070 -0.182782 -0.007957 5 17 0 -1.762102 2.698468 -1.783353 6 17 0 -1.763190 2.699757 1.765559 7 35 0 1.799592 -0.863154 1.911062 8 35 0 1.799697 -0.862812 -1.927068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444723 0.000000 3 Cl 2.020627 2.021790 0.000000 4 Cl 2.020556 2.021890 3.219406 0.000000 5 Cl 2.167495 4.093606 3.438148 3.437978 0.000000 6 Cl 2.167447 4.094291 3.438299 3.438280 3.548912 7 Br 4.251057 2.345355 3.590004 3.589901 6.246560 8 Br 4.250659 2.345363 3.589810 3.589972 5.038828 6 7 8 6 Cl 0.000000 7 Br 5.040726 0.000000 8 Br 6.246723 3.838129 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.807918 -0.000288 0.000014 2 13 0 0.636804 -0.000123 0.000049 3 17 0 -0.586542 -0.000279 1.609726 4 17 0 -0.586637 -0.000453 -1.609680 5 17 0 -3.052127 1.774530 -0.000183 6 17 0 -3.053077 -1.774382 0.000172 7 35 0 1.985579 -1.918846 -0.000064 8 35 0 1.984621 1.919283 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142690 0.3206736 0.2301081 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 887.3792296941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.31746282 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.119313210 0.119331300 -0.000063279 2 13 0.114807004 -0.114848082 0.000000572 3 17 0.067591935 0.068100425 0.000021236 4 17 -0.068059134 -0.067618447 0.000018454 5 17 0.008912574 -0.008906618 0.009847839 6 17 0.008920291 -0.008918946 -0.009828245 7 35 -0.006429046 0.006432837 -0.006006161 8 35 -0.006430413 0.006427531 0.006009584 ------------------------------------------------------------------- Cartesian Forces: Max 0.119331300 RMS 0.055530020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081940564 RMS 0.033257345 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09441562 RMS(Int)= 0.09280893 Iteration 2 RMS(Cart)= 0.05905654 RMS(Int)= 0.02416073 Iteration 3 RMS(Cart)= 0.02141604 RMS(Int)= 0.00106099 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00106099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81843 0.08148 0.47671 0.00000 0.47672 4.29515 R2 3.81830 0.08151 0.47669 0.00000 0.47669 4.29499 R3 4.09597 -0.01530 -0.07240 0.00000 -0.07240 4.02357 R4 4.09588 -0.01529 -0.07245 0.00000 -0.07245 4.02343 R5 3.82063 0.08194 0.47792 0.00000 0.47791 4.29854 R6 3.82082 0.08190 0.47796 0.00000 0.47796 4.29877 R7 4.43208 -0.01014 -0.04458 0.00000 -0.04458 4.38750 R8 4.43209 -0.01014 -0.04457 0.00000 -0.04457 4.38752 A1 1.84346 -0.04589 0.14420 0.00000 0.14430 1.98776 A2 1.92521 0.00899 -0.03501 0.00000 -0.03564 1.88957 A3 1.92537 0.00899 -0.03507 0.00000 -0.03569 1.88968 A4 1.92512 0.00900 -0.03498 0.00000 -0.03561 1.88951 A5 1.92541 0.00899 -0.03506 0.00000 -0.03568 1.88973 A6 1.91820 0.00835 0.00214 0.00000 -0.00103 1.91717 A7 1.84184 -0.04607 0.14333 0.00000 0.14337 1.98520 A8 1.92618 0.00922 -0.03464 0.00000 -0.03529 1.89089 A9 1.92601 0.00923 -0.03460 0.00000 -0.03525 1.89076 A10 1.92603 0.00923 -0.03462 0.00000 -0.03526 1.89077 A11 1.92608 0.00923 -0.03461 0.00000 -0.03526 1.89083 A12 1.91668 0.00764 0.00134 0.00000 -0.00180 1.91488 A13 1.29895 0.04598 -0.14377 0.00000 -0.14383 1.15511 A14 1.29894 0.04598 -0.14377 0.00000 -0.14383 1.15510 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D2 -2.07999 0.01118 -0.02382 0.00000 -0.02244 -2.10242 D3 2.08074 -0.01120 0.02375 0.00000 0.02236 2.10310 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D5 2.08005 -0.01119 0.02379 0.00000 0.02240 2.10246 D6 -2.08072 0.01120 -0.02374 0.00000 -0.02235 -2.10307 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D8 -2.08096 0.01092 -0.02403 0.00000 -0.02266 -2.10363 D9 2.08061 -0.01092 0.02403 0.00000 0.02267 2.10328 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D11 2.08106 -0.01092 0.02399 0.00000 0.02263 2.10369 D12 -2.08057 0.01091 -0.02404 0.00000 -0.02268 -2.10325 Item Value Threshold Converged? Maximum Force 0.081941 0.000015 NO RMS Force 0.033257 0.000010 NO Maximum Displacement 0.398397 0.000060 NO RMS Displacement 0.136765 0.000040 NO Predicted change in Energy=-7.985016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.897501 1.834020 -0.008305 2 13 0 0.858253 0.078443 -0.007945 3 17 0 1.326171 2.304487 -0.007941 4 17 0 -1.367893 -0.389581 -0.007971 5 17 0 -1.762204 2.698621 -1.751340 6 17 0 -1.763222 2.699779 1.733560 7 35 0 1.803194 -0.866706 1.890573 8 35 0 1.803315 -0.866448 -1.906545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482886 0.000000 3 Cl 2.272897 2.274690 0.000000 4 Cl 2.272811 2.274813 3.809984 0.000000 5 Cl 2.129181 4.095309 3.568311 3.568165 0.000000 6 Cl 2.129109 4.095897 3.568393 3.568383 3.484900 7 Br 4.265374 2.321764 3.726710 3.726648 6.219899 8 Br 4.265003 2.321776 3.726552 3.726734 5.044475 6 7 8 6 Cl 0.000000 7 Br 5.046166 0.000000 8 Br 6.220010 3.797118 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.830362 -0.000263 -0.000003 2 13 0 0.652524 -0.000109 0.000040 3 17 0 -0.590594 -0.000257 1.905000 4 17 0 -0.590720 -0.000454 -1.904984 5 17 0 -3.053525 1.742518 -0.000137 6 17 0 -3.054342 -1.742382 0.000170 7 35 0 1.989413 -1.898350 -0.000039 8 35 0 1.988530 1.898768 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4882559 0.3054294 0.2316007 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 847.8644241145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.35767027 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4309. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.061331101 0.061331611 -0.000042999 2 13 0.060356134 -0.060366162 0.000001532 3 17 -0.014832613 -0.014389656 0.000006749 4 17 0.014402901 0.014825548 0.000005856 5 17 0.007351862 -0.007348130 0.001931219 6 17 0.007347989 -0.007347207 -0.001906171 7 35 -0.006646459 0.006648274 -0.002492834 8 35 -0.006648712 0.006645723 0.002496648 ------------------------------------------------------------------- Cartesian Forces: Max 0.061331611 RMS 0.025881858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061307342 RMS 0.023571187 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 --- 0.08882 0.08884 0.10119 0.13154 0.14444 Eigenvalues --- 0.16586 0.17088 0.17273 0.18529 0.18829 Eigenvalues --- 0.21426 0.21426 0.21439 0.21440 0.27575 Eigenvalues --- 2.17954 2.72708 2.84104 RFO step: Lambda=-6.12040185D-02 EMin= 8.88201655D-02 Quartic linear search produced a step of -0.23353. Iteration 1 RMS(Cart)= 0.12865818 RMS(Int)= 0.01019984 Iteration 2 RMS(Cart)= 0.01278821 RMS(Int)= 0.00178303 Iteration 3 RMS(Cart)= 0.00009687 RMS(Int)= 0.00178183 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00178183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29515 0.00917 -0.11133 0.05116 -0.06013 4.23502 R2 4.29499 0.00917 -0.11132 0.05116 -0.06013 4.23486 R3 4.02357 -0.00755 0.01691 -0.04109 -0.02418 3.99939 R4 4.02343 -0.00753 0.01692 -0.04104 -0.02412 3.99931 R5 4.29854 0.00970 -0.11161 0.05147 -0.06017 4.23837 R6 4.29877 0.00968 -0.11162 0.05147 -0.06018 4.23859 R7 4.38750 -0.00745 0.01041 -0.05236 -0.04195 4.34555 R8 4.38752 -0.00745 0.01041 -0.05238 -0.04197 4.34555 A1 1.98776 -0.06111 -0.03370 -0.18731 -0.22233 1.76544 A2 1.88957 0.01231 0.00832 0.03206 0.03726 1.92683 A3 1.88968 0.01232 0.00834 0.03207 0.03728 1.92696 A4 1.88951 0.01232 0.00832 0.03210 0.03728 1.92680 A5 1.88973 0.01232 0.00833 0.03208 0.03728 1.92701 A6 1.91717 0.01352 0.00024 0.06563 0.06216 1.97934 A7 1.98520 -0.06131 -0.03348 -0.18698 -0.22179 1.76341 A8 1.89089 0.01265 0.00824 0.03300 0.03831 1.92920 A9 1.89076 0.01266 0.00823 0.03304 0.03834 1.92910 A10 1.89077 0.01266 0.00823 0.03302 0.03832 1.92909 A11 1.89083 0.01265 0.00823 0.03301 0.03832 1.92914 A12 1.91488 0.01238 0.00042 0.06144 0.05819 1.97306 A13 1.15511 0.06121 0.03359 0.18715 0.22206 1.37717 A14 1.15510 0.06121 0.03359 0.18714 0.22206 1.37716 D1 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D2 -2.10242 0.01497 0.00524 0.05711 0.06244 -2.03999 D3 2.10310 -0.01498 -0.00522 -0.05716 -0.06247 2.04062 D4 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D5 2.10246 -0.01497 -0.00523 -0.05712 -0.06245 2.04001 D6 -2.10307 0.01498 0.00522 0.05717 0.06248 -2.04059 D7 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D8 -2.10363 0.01451 0.00529 0.05525 0.06075 -2.04288 D9 2.10328 -0.01450 -0.00529 -0.05524 -0.06074 2.04254 D10 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D11 2.10369 -0.01451 -0.00528 -0.05525 -0.06074 2.04295 D12 -2.10325 0.01450 0.00530 0.05523 0.06073 -2.04252 Item Value Threshold Converged? Maximum Force 0.061307 0.000015 NO RMS Force 0.023571 0.000010 NO Maximum Displacement 0.246822 0.000060 NO RMS Displacement 0.139681 0.000040 NO Predicted change in Energy=-3.750019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.025989 1.962495 -0.008368 2 13 0 0.988866 -0.052163 -0.007943 3 17 0 1.204478 2.180298 -0.007946 4 17 0 -1.243701 -0.267898 -0.007981 5 17 0 -1.847018 2.783457 -1.777836 6 17 0 -1.848034 2.784571 1.760065 7 35 0 1.885680 -0.949163 1.910158 8 35 0 1.885831 -0.948982 -1.926062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849296 0.000000 3 Cl 2.241076 2.242849 0.000000 4 Cl 2.240994 2.242966 3.462260 0.000000 5 Cl 2.116384 4.383548 3.578817 3.578707 0.000000 6 Cl 2.116346 4.384166 3.578943 3.578935 3.537901 7 Br 4.542721 2.299565 3.733188 3.733149 6.439471 8 Br 4.542350 2.299567 3.733069 3.733213 5.280836 6 7 8 6 Cl 0.000000 7 Br 5.282416 0.000000 8 Br 6.439619 3.836220 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.037600 -0.000200 -0.000011 2 13 0 0.811696 -0.000082 0.000040 3 17 0 -0.614377 -0.000268 1.731134 4 17 0 -0.614472 -0.000400 -1.731126 5 17 0 -3.198999 1.769046 -0.000107 6 17 0 -3.199831 -1.768855 0.000133 7 35 0 2.080480 -1.917942 -0.000039 8 35 0 2.079728 1.918278 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008006 0.2867701 0.2148468 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9582629754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000010 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.40163969 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.031341790 0.031346588 -0.000026577 2 13 0.029904252 -0.029918493 0.000000613 3 17 -0.002430828 -0.001907331 0.000005577 4 17 0.001923146 0.002422054 0.000004754 5 17 0.004715115 -0.004712636 0.001696986 6 17 0.004715648 -0.004715137 -0.001682892 7 35 -0.003742252 0.003743447 -0.000631660 8 35 -0.003743291 0.003741509 0.000633200 ------------------------------------------------------------------- Cartesian Forces: Max 0.031346588 RMS 0.012788115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023908455 RMS 0.009882001 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= -4.40D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5456D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08913 0.10119 0.12622 0.14479 Eigenvalues --- 0.16380 0.17088 0.17774 0.18366 0.19497 Eigenvalues --- 0.19792 0.19792 0.19797 0.19798 0.25471 Eigenvalues --- 2.37800 2.65923 2.84104 RFO step: Lambda=-2.73601521D-03 EMin= 8.88201656D-02 Quartic linear search produced a step of 1.03391. Iteration 1 RMS(Cart)= 0.11344260 RMS(Int)= 0.01246301 Iteration 2 RMS(Cart)= 0.01584327 RMS(Int)= 0.00470916 Iteration 3 RMS(Cart)= 0.00012876 RMS(Int)= 0.00470792 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00470792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23502 0.00853 -0.06217 0.03171 -0.03040 4.20462 R2 4.23486 0.00854 -0.06216 0.03171 -0.03039 4.20447 R3 3.99939 -0.00508 -0.02500 -0.02550 -0.05051 3.94888 R4 3.99931 -0.00507 -0.02494 -0.02549 -0.05043 3.94889 R5 4.23837 0.00903 -0.06221 0.03199 -0.03028 4.20809 R6 4.23859 0.00901 -0.06222 0.03199 -0.03029 4.20830 R7 4.34555 -0.00345 -0.04337 -0.02268 -0.06605 4.27949 R8 4.34555 -0.00345 -0.04339 -0.02268 -0.06607 4.27948 A1 1.76544 -0.02369 -0.22986 0.00563 -0.22782 1.53762 A2 1.92683 0.00296 0.03852 -0.01498 0.01516 1.94199 A3 1.92696 0.00296 0.03854 -0.01504 0.01511 1.94207 A4 1.92680 0.00296 0.03855 -0.01496 0.01520 1.94200 A5 1.92701 0.00296 0.03854 -0.01503 0.01511 1.94212 A6 1.97934 0.00847 0.06427 0.04848 0.10409 2.08343 A7 1.76341 -0.02391 -0.22931 0.00547 -0.22747 1.53594 A8 1.92920 0.00316 0.03961 -0.01496 0.01667 1.94587 A9 1.92910 0.00317 0.03964 -0.01492 0.01674 1.94585 A10 1.92909 0.00316 0.03962 -0.01494 0.01670 1.94579 A11 1.92914 0.00316 0.03961 -0.01494 0.01671 1.94585 A12 1.97306 0.00802 0.06016 0.04837 0.09991 2.07297 A13 1.37717 0.02380 0.22959 -0.00555 0.22765 1.60482 A14 1.37716 0.02380 0.22959 -0.00555 0.22764 1.60480 D1 0.00017 0.00000 0.00001 0.00002 0.00003 0.00020 D2 -2.03999 0.00765 0.06455 0.02034 0.08333 -1.95665 D3 2.04062 -0.00766 -0.06459 -0.02041 -0.08343 1.95719 D4 -0.00017 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D5 2.04001 -0.00765 -0.06456 -0.02036 -0.08336 1.95665 D6 -2.04059 0.00766 0.06460 0.02042 0.08344 -1.95714 D7 -0.00017 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D8 -2.04288 0.00752 0.06281 0.02036 0.08192 -1.96095 D9 2.04254 -0.00752 -0.06280 -0.02038 -0.08194 1.96061 D10 0.00017 0.00000 0.00001 0.00002 0.00003 0.00020 D11 2.04295 -0.00752 -0.06280 -0.02037 -0.08193 1.96103 D12 -2.04252 0.00752 0.06279 0.02037 0.08191 -1.96060 Item Value Threshold Converged? Maximum Force 0.023908 0.000015 NO RMS Force 0.009882 0.000010 NO Maximum Displacement 0.248923 0.000060 NO RMS Displacement 0.125865 0.000040 NO Predicted change in Energy=-5.783820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.148942 2.085424 -0.008467 2 13 0 1.114623 -0.177911 -0.007948 3 17 0 1.075742 2.048576 -0.007963 4 17 0 -1.111976 -0.139180 -0.008006 5 17 0 -1.894272 2.830763 -1.812800 6 17 0 -1.895219 2.831725 1.795082 7 35 0 1.929973 -0.993407 1.941060 8 35 0 1.930184 -0.993374 -1.956872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.201002 0.000000 3 Cl 2.224990 2.226826 0.000000 4 Cl 2.224912 2.226936 3.093927 0.000000 5 Cl 2.089657 4.622019 3.562337 3.562279 0.000000 6 Cl 2.089661 4.622551 3.562429 3.562425 3.607882 7 Br 4.770700 2.264611 3.712419 3.712414 6.583357 8 Br 4.770357 2.264603 3.712382 3.712475 5.410291 6 7 8 6 Cl 0.000000 7 Br 5.411565 0.000000 8 Br 6.583483 3.897932 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.225126 -0.000114 -0.000026 2 13 0 0.975876 -0.000039 0.000041 3 17 0 -0.625935 -0.000268 1.546960 4 17 0 -0.626000 -0.000331 -1.546967 5 17 0 -3.279523 1.804024 -0.000052 6 17 0 -3.280203 -1.803859 0.000084 7 35 0 2.129420 -1.948832 -0.000027 8 35 0 2.128823 1.949100 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5081756 0.2777586 0.2038434 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 843.7918013256 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000006 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.41186912 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010259324 0.010266407 -0.000005942 2 13 0.009161615 -0.009175776 0.000002605 3 17 0.017456732 0.017835267 0.000003815 4 17 -0.017818831 -0.017466751 0.000002616 5 17 -0.000228638 0.000229486 -0.002125153 6 17 -0.000226646 0.000226602 0.002123193 7 35 0.000957395 -0.000957021 0.004081128 8 35 0.000957697 -0.000958214 -0.004082262 ------------------------------------------------------------------- Cartesian Forces: Max 0.017835267 RMS 0.008342750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014372552 RMS 0.005605995 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 6 7 DE= -1.02D-02 DEPred=-5.78D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.4270D+00 1.6495D+00 Trust test= 1.77D+00 RLast= 5.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08973 0.10119 0.11532 0.15512 Eigenvalues --- 0.16192 0.17088 0.17881 0.17881 0.17881 Eigenvalues --- 0.17881 0.17942 0.20151 0.20415 0.24583 Eigenvalues --- 2.53219 2.56138 2.84104 RFO step: Lambda=-4.48294395D-03 EMin= 8.88201657D-02 Quartic linear search produced a step of -0.22642. Iteration 1 RMS(Cart)= 0.03159177 RMS(Int)= 0.00079850 Iteration 2 RMS(Cart)= 0.00087456 RMS(Int)= 0.00065249 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00065249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20462 0.01406 0.00688 0.07756 0.08444 4.28906 R2 4.20447 0.01407 0.00688 0.07756 0.08444 4.28891 R3 3.94888 0.00200 0.01144 -0.00688 0.00455 3.95343 R4 3.94889 0.00199 0.01142 -0.00688 0.00453 3.95342 R5 4.20809 0.01437 0.00686 0.07791 0.08478 4.29287 R6 4.20830 0.01436 0.00686 0.07792 0.08478 4.29308 R7 4.27949 0.00420 0.01496 0.01717 0.03213 4.31162 R8 4.27948 0.00420 0.01496 0.01718 0.03214 4.31162 A1 1.53762 0.00679 0.05158 -0.00765 0.04453 1.58215 A2 1.94199 -0.00182 -0.00343 -0.00749 -0.00977 1.93222 A3 1.94207 -0.00182 -0.00342 -0.00752 -0.00979 1.93228 A4 1.94200 -0.00182 -0.00344 -0.00747 -0.00976 1.93224 A5 1.94212 -0.00182 -0.00342 -0.00752 -0.00978 1.93233 A6 2.08343 0.00163 -0.02357 0.02686 0.00403 2.08745 A7 1.53594 0.00664 0.05150 -0.00777 0.04433 1.58027 A8 1.94587 -0.00193 -0.00378 -0.00750 -0.01016 1.93571 A9 1.94585 -0.00193 -0.00379 -0.00748 -0.01015 1.93569 A10 1.94579 -0.00193 -0.00378 -0.00748 -0.01015 1.93564 A11 1.94585 -0.00193 -0.00378 -0.00749 -0.01016 1.93569 A12 2.07297 0.00200 -0.02262 0.02695 0.00507 2.07804 A13 1.60482 -0.00672 -0.05154 0.00771 -0.04443 1.56039 A14 1.60480 -0.00671 -0.05154 0.00771 -0.04443 1.56037 D1 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D2 -1.95665 -0.00058 -0.01887 0.01210 -0.00630 -1.96295 D3 1.95719 0.00057 0.01889 -0.01215 0.00627 1.96346 D4 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D5 1.95665 0.00057 0.01887 -0.01212 0.00629 1.96294 D6 -1.95714 -0.00057 -0.01889 0.01216 -0.00627 -1.96341 D7 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D8 -1.96095 -0.00041 -0.01855 0.01222 -0.00589 -1.96685 D9 1.96061 0.00041 0.01855 -0.01223 0.00589 1.96650 D10 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D11 1.96103 0.00041 0.01855 -0.01223 0.00588 1.96691 D12 -1.96060 -0.00041 -0.01855 0.01221 -0.00590 -1.96650 Item Value Threshold Converged? Maximum Force 0.014373 0.000015 NO RMS Force 0.005606 0.000010 NO Maximum Displacement 0.091719 0.000060 NO RMS Displacement 0.031916 0.000040 NO Predicted change in Energy=-3.334392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.147687 2.084163 -0.008474 2 13 0 1.111263 -0.174551 -0.007945 3 17 0 1.121950 2.097111 -0.007962 4 17 0 -1.160511 -0.185394 -0.008011 5 17 0 -1.891303 2.827811 -1.816998 6 17 0 -1.892238 2.828737 1.799279 7 35 0 1.929216 -0.992636 1.958636 8 35 0 1.929423 -0.992625 -1.974441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194471 0.000000 3 Cl 2.269674 2.271687 0.000000 4 Cl 2.269594 2.271800 3.227918 0.000000 5 Cl 2.092065 4.615437 3.589739 3.589693 0.000000 6 Cl 2.092060 4.615930 3.589808 3.589806 3.616277 7 Br 4.775306 2.281611 3.750430 3.750434 6.591479 8 Br 4.774962 2.281609 3.750403 3.750488 5.405412 6 7 8 6 Cl 0.000000 7 Br 5.406643 0.000000 8 Br 6.591575 3.933077 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.223184 -0.000117 -0.000031 2 13 0 0.971288 -0.000037 0.000042 3 17 0 -0.627416 -0.000273 1.613953 4 17 0 -0.627479 -0.000327 -1.613965 5 17 0 -3.275183 1.808207 -0.000036 6 17 0 -3.275809 -1.808071 0.000074 7 35 0 2.128516 -1.966397 -0.000022 8 35 0 2.127905 1.966680 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4948739 0.2759607 0.2031090 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.1021370191 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.41571549 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005261803 0.005267241 -0.000005241 2 13 0.006358614 -0.006369824 0.000001701 3 17 0.004085831 0.004211408 0.000001404 4 17 -0.004199336 -0.004092346 0.000000841 5 17 0.000388399 -0.000387835 -0.001139897 6 17 0.000389183 -0.000389353 0.001141269 7 35 -0.000880158 0.000880634 -0.000139773 8 35 -0.000880730 0.000880075 0.000139697 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369824 RMS 0.002969248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004400144 RMS 0.001676506 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.85D-03 DEPred=-3.33D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.4000D+00 5.9828D-01 Trust test= 1.15D+00 RLast= 1.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08653 0.08882 0.09745 0.10119 0.13974 Eigenvalues --- 0.15912 0.17088 0.17244 0.18227 0.18227 Eigenvalues --- 0.18230 0.18230 0.19891 0.20271 0.24540 Eigenvalues --- 2.51952 2.59190 2.84104 RFO step: Lambda=-6.59679862D-04 EMin= 8.65335074D-02 Quartic linear search produced a step of 0.31070. Iteration 1 RMS(Cart)= 0.01398408 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00010689 RMS(Int)= 0.00002206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28906 0.00429 0.02624 0.02233 0.04857 4.33763 R2 4.28891 0.00430 0.02623 0.02233 0.04857 4.33748 R3 3.95343 0.00071 0.00141 -0.00041 0.00101 3.95444 R4 3.95342 0.00071 0.00141 -0.00040 0.00101 3.95443 R5 4.29287 0.00440 0.02634 0.02244 0.04878 4.34165 R6 4.29308 0.00439 0.02634 0.02244 0.04878 4.34186 R7 4.31162 -0.00075 0.00998 -0.02316 -0.01318 4.29844 R8 4.31162 -0.00075 0.00999 -0.02316 -0.01318 4.29844 A1 1.58215 -0.00036 0.01384 -0.01918 -0.00536 1.57679 A2 1.93222 -0.00057 -0.00304 -0.00349 -0.00656 1.92566 A3 1.93228 -0.00058 -0.00304 -0.00351 -0.00659 1.92569 A4 1.93224 -0.00057 -0.00303 -0.00348 -0.00655 1.92569 A5 1.93233 -0.00058 -0.00304 -0.00351 -0.00659 1.92574 A6 2.08745 0.00198 0.00125 0.02205 0.02327 2.11073 A7 1.58027 -0.00041 0.01377 -0.01918 -0.00543 1.57485 A8 1.93571 -0.00059 -0.00316 -0.00344 -0.00663 1.92908 A9 1.93569 -0.00059 -0.00315 -0.00342 -0.00662 1.92908 A10 1.93564 -0.00059 -0.00315 -0.00343 -0.00662 1.92902 A11 1.93569 -0.00059 -0.00316 -0.00344 -0.00663 1.92906 A12 2.07804 0.00207 0.00158 0.02196 0.02351 2.10155 A13 1.56039 0.00039 -0.01381 0.01918 0.00539 1.56578 A14 1.56037 0.00039 -0.01381 0.01918 0.00539 1.56577 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.96295 0.00087 -0.00196 0.01229 0.01032 -1.95263 D3 1.96346 -0.00087 0.00195 -0.01233 -0.01038 1.95308 D4 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.96294 -0.00087 0.00195 -0.01230 -0.01033 1.95261 D6 -1.96341 0.00087 -0.00195 0.01233 0.01037 -1.95304 D7 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.96685 0.00091 -0.00183 0.01232 0.01048 -1.95637 D9 1.96650 -0.00091 0.00183 -0.01233 -0.01048 1.95601 D10 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.96691 -0.00091 0.00183 -0.01233 -0.01049 1.95642 D12 -1.96650 0.00091 -0.00183 0.01231 0.01047 -1.95603 Item Value Threshold Converged? Maximum Force 0.004400 0.000015 NO RMS Force 0.001677 0.000010 NO Maximum Displacement 0.032053 0.000060 NO RMS Displacement 0.013947 0.000040 NO Predicted change in Energy=-5.020854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.162570 2.099040 -0.008499 2 13 0 1.128225 -0.191511 -0.007941 3 17 0 1.132795 2.105986 -0.007969 4 17 0 -1.169384 -0.196245 -0.008025 5 17 0 -1.891456 2.827988 -1.829576 6 17 0 -1.892359 2.828841 1.811871 7 35 0 1.927325 -0.990723 1.966060 8 35 0 1.927536 -0.990761 -1.981837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239501 0.000000 3 Cl 2.295376 2.297502 0.000000 4 Cl 2.295296 2.297613 3.255810 0.000000 5 Cl 2.092597 4.642650 3.603559 3.603530 0.000000 6 Cl 2.092593 4.643077 3.603594 3.603590 3.641447 7 Br 4.795098 2.274638 3.757349 3.757367 6.600946 8 Br 4.794757 2.274635 3.757341 3.757406 5.402845 6 7 8 6 Cl 0.000000 7 Br 5.403964 0.000000 8 Br 6.600998 3.947896 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.243569 -0.000106 -0.000036 2 13 0 0.995932 -0.000027 0.000043 3 17 0 -0.625365 -0.000274 1.627897 4 17 0 -0.625422 -0.000306 -1.627913 5 17 0 -3.274771 1.820769 -0.000011 6 17 0 -3.275296 -1.820678 0.000051 7 35 0 2.126497 -1.973805 -0.000015 8 35 0 2.125898 1.974091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4896172 0.2751812 0.2023099 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6076439534 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. 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 canonical form, NReq=31230093. 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) = -2352.41630363 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000648802 0.000653571 -0.000001860 2 13 0.000667124 -0.000676464 0.000001707 3 17 -0.000161769 0.000216030 -0.000000322 4 17 -0.000206572 0.000157132 -0.000000557 5 17 0.000270581 -0.000270449 -0.000259330 6 17 0.000270999 -0.000271270 0.000260609 7 35 -0.000095667 0.000095895 0.000829418 8 35 -0.000095893 0.000095555 -0.000829664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829664 RMS 0.000394360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089262 RMS 0.000400021 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.88D-04 DEPred=-5.02D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4000D+00 3.3208D-01 Trust test= 1.17D+00 RLast= 1.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07195 0.08882 0.09587 0.10119 0.13385 Eigenvalues --- 0.16016 0.17088 0.17241 0.18155 0.18155 Eigenvalues --- 0.18159 0.18160 0.19988 0.20338 0.25041 Eigenvalues --- 2.53128 2.59454 2.84104 RFO step: Lambda=-4.13486434D-05 EMin= 7.19506847D-02 Quartic linear search produced a step of 0.12850. Iteration 1 RMS(Cart)= 0.00539001 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33763 -0.00001 0.00624 -0.00025 0.00600 4.34363 R2 4.33748 0.00000 0.00624 -0.00024 0.00600 4.34348 R3 3.95444 0.00004 0.00013 -0.00042 -0.00029 3.95415 R4 3.95443 0.00004 0.00013 -0.00041 -0.00028 3.95414 R5 4.34165 0.00033 0.00627 -0.00009 0.00618 4.34782 R6 4.34186 0.00032 0.00627 -0.00010 0.00617 4.34803 R7 4.29844 0.00065 -0.00169 0.00908 0.00738 4.30583 R8 4.29844 0.00065 -0.00169 0.00908 0.00738 4.30582 A1 1.57679 -0.00017 -0.00069 -0.00363 -0.00433 1.57246 A2 1.92566 -0.00025 -0.00084 -0.00111 -0.00196 1.92370 A3 1.92569 -0.00026 -0.00085 -0.00111 -0.00197 1.92372 A4 1.92569 -0.00025 -0.00084 -0.00110 -0.00196 1.92373 A5 1.92574 -0.00026 -0.00085 -0.00112 -0.00198 1.92376 A6 2.11073 0.00088 0.00299 0.00546 0.00845 2.11918 A7 1.57485 -0.00032 -0.00070 -0.00369 -0.00440 1.57045 A8 1.92908 -0.00030 -0.00085 -0.00147 -0.00234 1.92674 A9 1.92908 -0.00030 -0.00085 -0.00147 -0.00234 1.92674 A10 1.92902 -0.00030 -0.00085 -0.00147 -0.00234 1.92669 A11 1.92906 -0.00030 -0.00085 -0.00148 -0.00234 1.92671 A12 2.10155 0.00109 0.00302 0.00663 0.00965 2.11120 A13 1.56578 0.00024 0.00069 0.00366 0.00437 1.57015 A14 1.56577 0.00024 0.00069 0.00366 0.00437 1.57013 D1 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.95263 0.00038 0.00133 0.00282 0.00413 -1.94850 D3 1.95308 -0.00038 -0.00133 -0.00284 -0.00416 1.94892 D4 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.95261 -0.00038 -0.00133 -0.00282 -0.00414 1.94847 D6 -1.95304 0.00038 0.00133 0.00284 0.00416 -1.94888 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.95637 0.00050 0.00135 0.00332 0.00465 -1.95172 D9 1.95601 -0.00050 -0.00135 -0.00332 -0.00465 1.95136 D10 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.95642 -0.00050 -0.00135 -0.00332 -0.00466 1.95176 D12 -1.95603 0.00050 0.00135 0.00331 0.00465 -1.95139 Item Value Threshold Converged? Maximum Force 0.001089 0.000015 NO RMS Force 0.000400 0.000010 NO Maximum Displacement 0.016702 0.000060 NO RMS Displacement 0.005390 0.000040 NO Predicted change in Energy=-2.748264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.166708 2.103178 -0.008508 2 13 0 1.132327 -0.195612 -0.007938 3 17 0 1.131840 2.105158 -0.007975 4 17 0 -1.168552 -0.195291 -0.008034 5 17 0 -1.890101 2.826642 -1.833783 6 17 0 -1.890988 2.827460 1.816087 7 35 0 1.926041 -0.989430 1.974898 8 35 0 1.926255 -0.989491 -1.990661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251153 0.000000 3 Cl 2.298549 2.300770 0.000000 4 Cl 2.298469 2.300879 3.253285 0.000000 5 Cl 2.092445 4.647881 3.603643 3.603619 0.000000 6 Cl 2.092442 4.648275 3.603666 3.603658 3.649870 7 Br 4.802418 2.278545 3.760187 3.760210 6.605406 8 Br 4.802078 2.278543 3.760185 3.760239 5.399264 6 7 8 6 Cl 0.000000 7 Br 5.400331 0.000000 8 Br 6.605436 3.965559 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.249024 -0.000103 -0.000036 2 13 0 1.002129 -0.000023 0.000044 3 17 0 -0.625059 -0.000272 1.626636 4 17 0 -0.625112 -0.000293 -1.626650 5 17 0 -3.272472 1.824967 -0.000001 6 17 0 -3.272947 -1.824903 0.000040 7 35 0 2.125080 -1.982634 -0.000012 8 35 0 2.124481 1.982925 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4866461 0.2753807 0.2018618 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 829.9305004472 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41633140 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000239015 -0.000234388 -0.000000605 2 13 0.000392207 -0.000401272 0.000001325 3 17 -0.000273783 -0.000005574 -0.000000646 4 17 0.000014526 0.000269435 -0.000000801 5 17 0.000139404 -0.000139367 -0.000076060 6 17 0.000139779 -0.000140001 0.000076837 7 35 -0.000325427 0.000325659 -0.000291809 8 35 -0.000325721 0.000325507 0.000291758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401272 RMS 0.000229008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535251 RMS 0.000241669 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 6 7 8 9 10 DE= -2.78D-05 DEPred=-2.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.4000D+00 7.8857D-02 Trust test= 1.01D+00 RLast= 2.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05783 0.08882 0.10119 0.12110 0.13234 Eigenvalues --- 0.16071 0.17088 0.17194 0.18109 0.18109 Eigenvalues --- 0.18115 0.18115 0.20040 0.20337 0.24993 Eigenvalues --- 2.53385 2.59321 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.37428846D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99275 0.00725 Iteration 1 RMS(Cart)= 0.00267643 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34363 -0.00038 -0.00004 0.00020 0.00015 4.34378 R2 4.34348 -0.00038 -0.00004 0.00020 0.00016 4.34363 R3 3.95415 -0.00003 0.00000 -0.00017 -0.00016 3.95398 R4 3.95414 -0.00003 0.00000 -0.00016 -0.00016 3.95398 R5 4.34782 -0.00014 -0.00004 0.00032 0.00028 4.34810 R6 4.34803 -0.00015 -0.00004 0.00032 0.00027 4.34830 R7 4.30583 -0.00048 -0.00005 -0.00362 -0.00368 4.30215 R8 4.30582 -0.00048 -0.00005 -0.00362 -0.00368 4.30215 A1 1.57246 0.00030 0.00003 0.00009 0.00012 1.57258 A2 1.92370 -0.00019 0.00001 -0.00106 -0.00105 1.92265 A3 1.92372 -0.00019 0.00001 -0.00107 -0.00105 1.92266 A4 1.92373 -0.00019 0.00001 -0.00106 -0.00105 1.92268 A5 1.92376 -0.00019 0.00001 -0.00107 -0.00106 1.92271 A6 2.11918 0.00040 -0.00006 0.00319 0.00313 2.12231 A7 1.57045 0.00019 0.00003 0.00003 0.00007 1.57051 A8 1.92674 -0.00021 0.00002 -0.00134 -0.00132 1.92542 A9 1.92674 -0.00021 0.00002 -0.00134 -0.00132 1.92542 A10 1.92669 -0.00021 0.00002 -0.00134 -0.00132 1.92537 A11 1.92671 -0.00021 0.00002 -0.00134 -0.00133 1.92539 A12 2.11120 0.00054 -0.00007 0.00406 0.00399 2.11519 A13 1.57015 -0.00024 -0.00003 -0.00006 -0.00009 1.57005 A14 1.57013 -0.00024 -0.00003 -0.00006 -0.00009 1.57004 D1 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.94850 0.00011 -0.00003 0.00126 0.00123 -1.94727 D3 1.94892 -0.00011 0.00003 -0.00128 -0.00125 1.94767 D4 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.94847 -0.00011 0.00003 -0.00126 -0.00123 1.94724 D6 -1.94888 0.00011 -0.00003 0.00128 0.00125 -1.94763 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.95172 0.00018 -0.00003 0.00163 0.00159 -1.95012 D9 1.95136 -0.00018 0.00003 -0.00163 -0.00159 1.94977 D10 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.95176 -0.00018 0.00003 -0.00163 -0.00160 1.95017 D12 -1.95139 0.00018 -0.00003 0.00162 0.00159 -1.94980 Item Value Threshold Converged? Maximum Force 0.000535 0.000015 NO RMS Force 0.000242 0.000010 NO Maximum Displacement 0.005884 0.000060 NO RMS Displacement 0.002676 0.000040 NO Predicted change in Energy=-5.229668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.166347 2.102818 -0.008513 2 13 0 1.132692 -0.195978 -0.007936 3 17 0 1.132282 2.104938 -0.007980 4 17 0 -1.168331 -0.195733 -0.008041 5 17 0 -1.887693 2.824240 -1.835306 6 17 0 -1.888570 2.825037 1.817616 7 35 0 1.922932 -0.986316 1.975443 8 35 0 1.923148 -0.986390 -1.991197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251161 0.000000 3 Cl 2.298630 2.300916 0.000000 4 Cl 2.298552 2.301023 3.253599 0.000000 5 Cl 2.092358 4.645829 3.602328 3.602307 0.000000 6 Cl 2.092356 4.646203 3.602346 3.602335 3.652923 7 Br 4.798174 2.276599 3.756986 3.757012 6.600228 8 Br 4.797835 2.276598 3.756984 3.757032 5.391448 6 7 8 6 Cl 0.000000 7 Br 5.392482 0.000000 8 Br 6.600245 3.966640 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.247525 -0.000102 -0.000035 2 13 0 1.003636 -0.000022 0.000044 3 17 0 -0.623601 -0.000268 1.626793 4 17 0 -0.623653 -0.000284 -1.626806 5 17 0 -3.268085 1.826484 0.000004 6 17 0 -3.268529 -1.826438 0.000033 7 35 0 2.121674 -1.983174 -0.000011 8 35 0 2.121077 1.983466 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4862885 0.2760546 0.2021677 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.1278908899 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41633848 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000375534 -0.000370986 -0.000000129 2 13 -0.000027605 0.000018692 0.000001167 3 17 -0.000284208 0.000031672 -0.000000713 4 17 -0.000022921 0.000279908 -0.000000826 5 17 0.000066766 -0.000066749 -0.000046198 6 17 0.000067087 -0.000067251 0.000046740 7 35 -0.000087270 0.000087449 0.000089971 8 35 -0.000087384 0.000087265 -0.000090011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375534 RMS 0.000145686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378356 RMS 0.000155707 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 6 7 8 9 10 11 DE= -7.08D-06 DEPred=-5.23D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.4000D+00 2.6960D-02 Trust test= 1.35D+00 RLast= 8.99D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05759 0.08882 0.10119 0.11371 0.13781 Eigenvalues --- 0.16081 0.16195 0.17088 0.17610 0.18104 Eigenvalues --- 0.18104 0.18112 0.18112 0.20048 0.20520 Eigenvalues --- 2.52951 2.59328 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.23562527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55043 -0.51426 -0.03617 Iteration 1 RMS(Cart)= 0.00354283 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34378 -0.00038 0.00030 -0.00194 -0.00164 4.34214 R2 4.34363 -0.00037 0.00030 -0.00194 -0.00163 4.34200 R3 3.95398 -0.00001 -0.00010 0.00019 0.00009 3.95407 R4 3.95398 -0.00001 -0.00010 0.00019 0.00009 3.95407 R5 4.34810 -0.00010 0.00038 -0.00179 -0.00141 4.34669 R6 4.34830 -0.00011 0.00037 -0.00179 -0.00142 4.34689 R7 4.30215 0.00002 -0.00176 0.00138 -0.00037 4.30178 R8 4.30215 0.00002 -0.00176 0.00138 -0.00037 4.30177 A1 1.57258 0.00028 -0.00009 0.00131 0.00122 1.57381 A2 1.92265 -0.00012 -0.00065 -0.00052 -0.00117 1.92148 A3 1.92266 -0.00012 -0.00065 -0.00053 -0.00118 1.92149 A4 1.92268 -0.00012 -0.00065 -0.00052 -0.00117 1.92151 A5 1.92271 -0.00012 -0.00065 -0.00053 -0.00118 1.92153 A6 2.12231 0.00021 0.00203 0.00086 0.00289 2.12521 A7 1.57051 0.00016 -0.00012 0.00124 0.00112 1.57163 A8 1.92542 -0.00013 -0.00081 -0.00078 -0.00160 1.92382 A9 1.92542 -0.00013 -0.00081 -0.00078 -0.00160 1.92382 A10 1.92537 -0.00013 -0.00081 -0.00078 -0.00159 1.92378 A11 1.92539 -0.00013 -0.00081 -0.00079 -0.00160 1.92379 A12 2.11519 0.00032 0.00254 0.00168 0.00423 2.11942 A13 1.57005 -0.00022 0.00011 -0.00128 -0.00117 1.56888 A14 1.57004 -0.00022 0.00011 -0.00128 -0.00117 1.56887 D1 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D2 -1.94727 0.00003 0.00083 0.00011 0.00094 -1.94633 D3 1.94767 -0.00003 -0.00084 -0.00013 -0.00097 1.94671 D4 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D5 1.94724 -0.00003 -0.00083 -0.00011 -0.00094 1.94630 D6 -1.94763 0.00003 0.00084 0.00013 0.00097 -1.94667 D7 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D8 -1.95012 0.00010 0.00105 0.00047 0.00151 -1.94861 D9 1.94977 -0.00010 -0.00104 -0.00046 -0.00150 1.94826 D10 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D11 1.95017 -0.00010 -0.00105 -0.00047 -0.00151 1.94865 D12 -1.94980 0.00010 0.00104 0.00046 0.00150 -1.94830 Item Value Threshold Converged? Maximum Force 0.000378 0.000015 NO RMS Force 0.000156 0.000010 NO Maximum Displacement 0.007202 0.000060 NO RMS Displacement 0.003543 0.000040 NO Predicted change in Energy=-3.347635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.164959 2.101433 -0.008518 2 13 0 1.131926 -0.195213 -0.007933 3 17 0 1.132802 2.104958 -0.007990 4 17 0 -1.168348 -0.196252 -0.008054 5 17 0 -1.884462 2.821014 -1.836817 6 17 0 -1.885321 2.821780 1.819139 7 35 0 1.919128 -0.982505 1.977636 8 35 0 1.919349 -0.982599 -1.993377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248116 0.000000 3 Cl 2.297764 2.300170 0.000000 4 Cl 2.297687 2.300274 3.254360 0.000000 5 Cl 2.092404 4.641232 3.600170 3.600151 0.000000 6 Cl 2.092403 4.641575 3.600181 3.600167 3.655955 7 Br 4.792397 2.276401 3.754124 3.754153 6.594248 8 Br 4.792064 2.276401 3.754121 3.754161 5.381539 6 7 8 6 Cl 0.000000 7 Br 5.382522 0.000000 8 Br 6.594247 3.971014 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.244362 -0.000101 -0.000034 2 13 0 1.003754 -0.000020 0.000043 3 17 0 -0.622046 -0.000261 1.627175 4 17 0 -0.622096 -0.000268 -1.627185 5 17 0 -3.262324 1.827988 0.000010 6 17 0 -3.262723 -1.827967 0.000024 7 35 0 2.117497 -1.985361 -0.000009 8 35 0 2.116906 1.985653 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4854271 0.2769398 0.2025063 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4610769237 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.68D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634260 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000285229 -0.000280773 0.000000307 2 13 -0.000003612 -0.000005077 0.000000870 3 17 -0.000199136 0.000116608 -0.000000729 4 17 -0.000108119 0.000194849 -0.000000788 5 17 0.000005425 -0.000005426 0.000007870 6 17 0.000005685 -0.000005765 -0.000007569 7 35 0.000007240 -0.000007113 0.000074324 8 35 0.000007289 -0.000007303 -0.000074286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285229 RMS 0.000106972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229559 RMS 0.000071628 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 6 7 8 9 10 11 12 DE= -4.12D-06 DEPred=-3.35D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-03 DXNew= 2.4000D+00 2.5068D-02 Trust test= 1.23D+00 RLast= 8.36D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05968 0.08808 0.08882 0.10119 0.13779 Eigenvalues --- 0.14508 0.16083 0.17088 0.17411 0.18108 Eigenvalues --- 0.18108 0.18119 0.18119 0.20051 0.20568 Eigenvalues --- 2.52399 2.59364 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.44606036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56243 -0.87014 0.25799 0.04973 Iteration 1 RMS(Cart)= 0.00118318 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34214 -0.00023 -0.00127 0.00000 -0.00126 4.34088 R2 4.34200 -0.00023 -0.00127 0.00000 -0.00126 4.34074 R3 3.95407 -0.00001 0.00011 -0.00010 0.00001 3.95408 R4 3.95407 -0.00001 0.00011 -0.00010 0.00001 3.95408 R5 4.34669 0.00005 -0.00118 0.00011 -0.00107 4.34562 R6 4.34689 0.00004 -0.00119 0.00011 -0.00108 4.34581 R7 4.30178 0.00007 0.00055 0.00000 0.00056 4.30233 R8 4.30177 0.00007 0.00056 0.00000 0.00056 4.30233 A1 1.57381 0.00016 0.00087 0.00007 0.00094 1.57475 A2 1.92148 -0.00003 -0.00024 0.00001 -0.00023 1.92125 A3 1.92149 -0.00003 -0.00024 0.00001 -0.00023 1.92126 A4 1.92151 -0.00003 -0.00024 0.00001 -0.00023 1.92128 A5 1.92153 -0.00003 -0.00024 0.00001 -0.00023 1.92129 A6 2.12521 0.00001 0.00024 -0.00007 0.00017 2.12538 A7 1.57163 0.00003 0.00083 0.00002 0.00085 1.57248 A8 1.92382 -0.00002 -0.00037 -0.00003 -0.00040 1.92342 A9 1.92382 -0.00002 -0.00037 -0.00003 -0.00040 1.92342 A10 1.92378 -0.00002 -0.00037 -0.00003 -0.00040 1.92338 A11 1.92379 -0.00002 -0.00038 -0.00003 -0.00040 1.92339 A12 2.11942 0.00006 0.00067 0.00007 0.00074 2.12016 A13 1.56888 -0.00009 -0.00085 -0.00005 -0.00090 1.56799 A14 1.56887 -0.00009 -0.00085 -0.00005 -0.00090 1.56797 D1 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D2 -1.94633 -0.00002 -0.00006 -0.00004 -0.00010 -1.94643 D3 1.94671 0.00002 0.00005 0.00004 0.00008 1.94679 D4 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D5 1.94630 0.00002 0.00006 0.00004 0.00010 1.94640 D6 -1.94667 -0.00002 -0.00005 -0.00004 -0.00008 -1.94675 D7 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D8 -1.94861 0.00002 0.00013 0.00003 0.00016 -1.94846 D9 1.94826 -0.00002 -0.00012 -0.00002 -0.00015 1.94812 D10 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D11 1.94865 -0.00002 -0.00013 -0.00003 -0.00016 1.94849 D12 -1.94830 0.00002 0.00012 0.00002 0.00015 -1.94815 Item Value Threshold Converged? Maximum Force 0.000230 0.000015 NO RMS Force 0.000072 0.000010 NO Maximum Displacement 0.002190 0.000060 NO RMS Displacement 0.001183 0.000040 NO Predicted change in Energy=-4.816300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.164045 2.100520 -0.008520 2 13 0 1.131190 -0.194478 -0.007933 3 17 0 1.133045 2.105123 -0.007999 4 17 0 -1.168513 -0.196496 -0.008063 5 17 0 -1.883446 2.820000 -1.836906 6 17 0 -1.884291 2.820747 1.819238 7 35 0 1.917972 -0.981346 1.978309 8 35 0 1.918201 -0.981455 -1.994040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245785 0.000000 3 Cl 2.297095 2.299602 0.000000 4 Cl 2.297020 2.299703 3.254938 0.000000 5 Cl 2.092411 4.638992 3.599329 3.599311 0.000000 6 Cl 2.092410 4.639317 3.599338 3.599322 3.656144 7 Br 4.790012 2.276695 3.753374 3.753405 6.592182 8 Br 4.789687 2.276695 3.753371 3.753407 5.378500 6 7 8 6 Cl 0.000000 7 Br 5.379444 0.000000 8 Br 6.592175 3.972349 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242707 -0.000099 -0.000033 2 13 0 1.003078 -0.000019 0.000042 3 17 0 -0.621627 -0.000253 1.627464 4 17 0 -0.621677 -0.000257 -1.627474 5 17 0 -3.260525 1.828078 0.000013 6 17 0 -3.260899 -1.828066 0.000021 7 35 0 2.116225 -1.986031 -0.000008 8 35 0 2.115647 1.986317 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851902 0.2772248 0.2026280 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6239842729 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634313 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000155920 -0.000151496 0.000000399 2 13 0.000146733 -0.000155184 0.000000690 3 17 -0.000146802 0.000151204 -0.000000690 4 17 -0.000142928 0.000142518 -0.000000726 5 17 -0.000005422 0.000005407 0.000002204 6 17 -0.000005191 0.000005135 -0.000001981 7 35 -0.000001205 0.000001298 0.000000911 8 35 -0.000001107 0.000001119 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155920 RMS 0.000086158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134856 RMS 0.000047206 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -5.35D-07 DEPred=-4.82D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.30D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05876 0.08539 0.08882 0.10122 0.13570 Eigenvalues --- 0.14272 0.16079 0.17088 0.17408 0.18114 Eigenvalues --- 0.18114 0.18126 0.18126 0.20046 0.20692 Eigenvalues --- 2.45867 2.59392 2.84100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.94727304D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23540 -0.34634 0.17322 -0.05288 -0.00940 Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34088 -0.00013 -0.00005 -0.00006 -0.00011 4.34078 R2 4.34074 -0.00012 -0.00005 -0.00005 -0.00010 4.34064 R3 3.95408 0.00000 -0.00002 0.00003 0.00001 3.95410 R4 3.95408 0.00000 -0.00002 0.00003 0.00001 3.95410 R5 4.34562 0.00013 -0.00002 0.00005 0.00003 4.34565 R6 4.34581 0.00013 -0.00002 0.00005 0.00003 4.34584 R7 4.30233 0.00000 0.00001 -0.00001 0.00000 4.30233 R8 4.30233 0.00000 0.00001 -0.00001 0.00000 4.30233 A1 1.57475 0.00006 0.00005 0.00002 0.00007 1.57482 A2 1.92125 -0.00001 -0.00001 0.00001 0.00001 1.92126 A3 1.92126 -0.00001 -0.00001 0.00001 0.00001 1.92126 A4 1.92128 -0.00001 -0.00001 0.00001 0.00001 1.92129 A5 1.92129 -0.00001 -0.00001 0.00001 0.00001 1.92130 A6 2.12538 -0.00001 -0.00001 -0.00005 -0.00006 2.12532 A7 1.57248 -0.00006 0.00004 -0.00003 0.00001 1.57249 A8 1.92342 0.00001 -0.00002 -0.00001 -0.00003 1.92339 A9 1.92342 0.00001 -0.00002 -0.00001 -0.00003 1.92339 A10 1.92338 0.00001 -0.00002 -0.00001 -0.00003 1.92336 A11 1.92339 0.00001 -0.00002 -0.00001 -0.00003 1.92336 A12 2.12016 0.00000 0.00004 0.00004 0.00009 2.12024 A13 1.56799 0.00000 -0.00005 0.00001 -0.00004 1.56795 A14 1.56797 0.00000 -0.00005 0.00001 -0.00004 1.56794 D1 0.00017 0.00000 0.00000 0.00000 -0.00001 0.00017 D2 -1.94643 -0.00002 -0.00001 -0.00003 -0.00004 -1.94647 D3 1.94679 0.00001 0.00001 0.00002 0.00003 1.94681 D4 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00017 D5 1.94640 0.00002 0.00001 0.00003 0.00004 1.94644 D6 -1.94675 -0.00001 -0.00001 -0.00002 -0.00003 -1.94678 D7 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00017 D8 -1.94846 0.00001 0.00001 0.00003 0.00004 -1.94842 D9 1.94812 -0.00001 -0.00001 -0.00002 -0.00003 1.94809 D10 0.00017 0.00000 0.00000 0.00000 -0.00001 0.00017 D11 1.94849 -0.00001 -0.00001 -0.00003 -0.00004 1.94846 D12 -1.94815 0.00001 0.00001 0.00002 0.00003 -1.94812 Item Value Threshold Converged? Maximum Force 0.000135 0.000015 NO RMS Force 0.000047 0.000010 NO Maximum Displacement 0.000126 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-1.675815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163978 2.100454 -0.008521 2 13 0 1.131190 -0.194480 -0.007933 3 17 0 1.133056 2.105138 -0.008005 4 17 0 -1.168526 -0.196507 -0.008070 5 17 0 -1.883425 2.819980 -1.836880 6 17 0 -1.884260 2.820715 1.819218 7 35 0 1.917910 -0.981283 1.978361 8 35 0 1.918147 -0.981401 -1.994085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245693 0.000000 3 Cl 2.297039 2.299619 0.000000 4 Cl 2.296965 2.299718 3.254973 0.000000 5 Cl 2.092418 4.638957 3.599297 3.599280 0.000000 6 Cl 2.092418 4.639270 3.599305 3.599289 3.656098 7 Br 4.789868 2.276697 3.753350 3.753381 6.592101 8 Br 4.789551 2.276696 3.753346 3.753381 5.378397 6 7 8 6 Cl 0.000000 7 Br 5.379313 0.000000 8 Br 6.592092 3.972446 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242593 -0.000097 -0.000033 2 13 0 1.003101 -0.000018 0.000041 3 17 0 -0.621609 -0.000246 1.627482 4 17 0 -0.621658 -0.000249 -1.627491 5 17 0 -3.260475 1.828053 0.000014 6 17 0 -3.260835 -1.828045 0.000019 7 35 0 2.116156 -1.986083 -0.000008 8 35 0 2.115592 1.986362 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851769 0.2772366 0.2026327 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6297340881 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634317 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000144675 -0.000140274 0.000000432 2 13 0.000146096 -0.000154348 0.000000636 3 17 -0.000141875 0.000147588 -0.000000673 4 17 -0.000139497 0.000137622 -0.000000698 5 17 -0.000004498 0.000004473 0.000002062 6 17 -0.000004281 0.000004228 -0.000001862 7 35 -0.000000372 0.000000447 -0.000001264 8 35 -0.000000247 0.000000266 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154348 RMS 0.000083210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133999 RMS 0.000045880 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -3.92D-08 DEPred=-1.68D-08 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.36D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05477 0.06025 0.08882 0.10210 0.11390 Eigenvalues --- 0.14304 0.16078 0.16503 0.17088 0.17460 Eigenvalues --- 0.18114 0.18114 0.18127 0.18127 0.20046 Eigenvalues --- 0.41540 2.59393 2.84089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.90575929D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62913 0.00000 -0.82203 0.30547 -0.11257 Iteration 1 RMS(Cart)= 0.00054072 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34078 -0.00012 -0.00053 -0.00071 -0.00124 4.33953 R2 4.34064 -0.00012 -0.00053 -0.00069 -0.00121 4.33942 R3 3.95410 0.00000 -0.00002 0.00018 0.00016 3.95426 R4 3.95410 0.00000 -0.00002 0.00018 0.00016 3.95426 R5 4.34565 0.00013 -0.00035 0.00106 0.00070 4.34635 R6 4.34584 0.00013 -0.00036 0.00101 0.00065 4.34649 R7 4.30233 0.00000 0.00001 -0.00004 -0.00004 4.30230 R8 4.30233 0.00000 0.00001 -0.00004 -0.00003 4.30230 A1 1.57482 0.00005 0.00041 0.00031 0.00073 1.57554 A2 1.92126 -0.00001 -0.00003 0.00018 0.00015 1.92140 A3 1.92126 -0.00001 -0.00003 0.00017 0.00014 1.92140 A4 1.92129 -0.00001 -0.00003 0.00018 0.00014 1.92143 A5 1.92130 -0.00001 -0.00003 0.00016 0.00013 1.92142 A6 2.12532 -0.00001 -0.00013 -0.00070 -0.00083 2.12450 A7 1.57249 -0.00006 0.00033 -0.00049 -0.00015 1.57234 A8 1.92339 0.00001 -0.00011 -0.00017 -0.00029 1.92311 A9 1.92339 0.00001 -0.00011 -0.00018 -0.00029 1.92310 A10 1.92336 0.00001 -0.00011 -0.00016 -0.00027 1.92309 A11 1.92336 0.00001 -0.00011 -0.00017 -0.00028 1.92307 A12 2.12024 0.00000 0.00015 0.00079 0.00094 2.12118 A13 1.56795 0.00001 -0.00037 0.00008 -0.00029 1.56766 A14 1.56794 0.00001 -0.00037 0.00009 -0.00028 1.56765 D1 0.00017 0.00000 -0.00001 -0.00007 -0.00007 0.00009 D2 -1.94647 -0.00001 -0.00013 -0.00040 -0.00054 -1.94701 D3 1.94681 0.00001 0.00012 0.00025 0.00037 1.94718 D4 -0.00017 0.00000 0.00001 0.00007 0.00007 -0.00009 D5 1.94644 0.00001 0.00013 0.00041 0.00054 1.94698 D6 -1.94678 -0.00001 -0.00012 -0.00026 -0.00038 -1.94716 D7 -0.00017 0.00000 0.00001 0.00007 0.00007 -0.00009 D8 -1.94842 0.00001 0.00001 0.00045 0.00046 -1.94796 D9 1.94809 -0.00001 0.00000 -0.00034 -0.00034 1.94775 D10 0.00017 0.00000 -0.00001 -0.00007 -0.00007 0.00009 D11 1.94846 -0.00001 -0.00001 -0.00047 -0.00048 1.94798 D12 -1.94812 0.00001 0.00000 0.00034 0.00034 -1.94778 Item Value Threshold Converged? Maximum Force 0.000134 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.001281 0.000060 NO RMS Displacement 0.000541 0.000040 NO Predicted change in Energy=-2.990570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163301 2.099789 -0.008533 2 13 0 1.131378 -0.194686 -0.007935 3 17 0 1.133076 2.105305 -0.008093 4 17 0 -1.168683 -0.196529 -0.008163 5 17 0 -1.883390 2.819954 -1.836484 6 17 0 -1.884085 2.820525 1.818920 7 35 0 1.917382 -0.980739 1.978916 8 35 0 1.917736 -0.981003 -1.994543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245022 0.000000 3 Cl 2.296383 2.299992 0.000000 4 Cl 2.296324 2.300062 3.255232 0.000000 5 Cl 2.092504 4.639016 3.599000 3.598991 0.000000 6 Cl 2.092505 4.639172 3.598997 3.598979 3.655404 7 Br 4.788550 2.276678 3.753267 3.753300 6.591541 8 Br 4.788351 2.276679 3.753262 3.753277 5.377807 6 7 8 6 Cl 0.000000 7 Br 5.378323 0.000000 8 Br 6.591507 3.973460 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241467 -0.000061 -0.000026 2 13 0 1.003555 -0.000011 0.000029 3 17 0 -0.621539 -0.000149 1.627613 4 17 0 -0.621576 -0.000136 -1.627618 5 17 0 -3.260245 1.827687 0.000025 6 17 0 -3.260411 -1.827717 0.000000 7 35 0 2.115564 -1.986640 -0.000003 8 35 0 2.115207 1.986819 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4850565 0.2773223 0.2026622 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6730197044 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634350 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000020045 -0.000016040 0.000000843 2 13 0.000104918 -0.000110349 -0.000000192 3 17 -0.000075203 0.000089423 -0.000000430 4 17 -0.000083991 0.000071417 -0.000000321 5 17 0.000008034 -0.000008192 -0.000003818 6 17 0.000008069 -0.000008085 0.000003714 7 35 0.000008865 -0.000009016 -0.000020972 8 35 0.000009262 -0.000009158 0.000021175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110349 RMS 0.000046170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099862 RMS 0.000033211 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -3.25D-07 DEPred=-2.99D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.87D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05048 0.05930 0.08882 0.09914 0.10250 Eigenvalues --- 0.13994 0.14383 0.16077 0.17088 0.17494 Eigenvalues --- 0.18112 0.18112 0.18133 0.18134 0.20045 Eigenvalues --- 0.36342 2.59403 2.84089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.30407123D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58506 -1.00424 0.00000 0.40017 0.01902 Iteration 1 RMS(Cart)= 0.00043403 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33953 -0.00005 -0.00012 -0.00016 -0.00028 4.33925 R2 4.33942 -0.00004 -0.00011 -0.00016 -0.00027 4.33916 R3 3.95426 0.00000 0.00008 -0.00004 0.00004 3.95430 R4 3.95426 0.00000 0.00008 -0.00004 0.00004 3.95430 R5 4.34635 0.00010 0.00088 0.00006 0.00094 4.34729 R6 4.34649 0.00009 0.00085 0.00005 0.00090 4.34739 R7 4.30230 -0.00001 -0.00025 0.00008 -0.00017 4.30213 R8 4.30230 -0.00001 -0.00025 0.00008 -0.00017 4.30213 A1 1.57554 -0.00001 -0.00002 -0.00002 -0.00004 1.57550 A2 1.92140 -0.00001 0.00020 -0.00005 0.00015 1.92155 A3 1.92140 -0.00001 0.00020 -0.00005 0.00014 1.92154 A4 1.92143 -0.00001 0.00020 -0.00006 0.00014 1.92158 A5 1.92142 -0.00001 0.00019 -0.00005 0.00014 1.92156 A6 2.12450 0.00002 -0.00059 0.00018 -0.00041 2.12409 A7 1.57234 -0.00007 -0.00047 -0.00012 -0.00059 1.57174 A8 1.92311 0.00003 0.00004 0.00006 0.00010 1.92321 A9 1.92310 0.00003 0.00004 0.00006 0.00010 1.92320 A10 1.92309 0.00003 0.00005 0.00005 0.00011 1.92320 A11 1.92307 0.00003 0.00004 0.00006 0.00010 1.92317 A12 2.12118 -0.00005 0.00012 -0.00010 0.00002 2.12120 A13 1.56766 0.00004 0.00024 0.00007 0.00032 1.56797 A14 1.56765 0.00004 0.00025 0.00007 0.00032 1.56797 D1 0.00009 0.00000 -0.00004 -0.00001 -0.00005 0.00005 D2 -1.94701 0.00001 -0.00027 0.00007 -0.00020 -1.94721 D3 1.94718 -0.00001 0.00019 -0.00008 0.00010 1.94729 D4 -0.00009 0.00000 0.00004 0.00001 0.00005 -0.00005 D5 1.94698 -0.00001 0.00027 -0.00007 0.00021 1.94719 D6 -1.94716 0.00001 -0.00019 0.00008 -0.00011 -1.94727 D7 -0.00009 0.00000 0.00004 0.00001 0.00005 -0.00005 D8 -1.94796 -0.00001 0.00016 -0.00001 0.00015 -1.94781 D9 1.94775 0.00001 -0.00010 0.00003 -0.00006 1.94769 D10 0.00009 0.00000 -0.00004 -0.00001 -0.00005 0.00005 D11 1.94798 0.00001 -0.00017 0.00001 -0.00016 1.94782 D12 -1.94778 -0.00001 0.00010 -0.00003 0.00007 -1.94772 Item Value Threshold Converged? Maximum Force 0.000100 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000816 0.000060 NO RMS Displacement 0.000434 0.000040 NO Predicted change in Energy=-9.906484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163407 2.099904 -0.008537 2 13 0 1.131800 -0.195117 -0.007939 3 17 0 1.132819 2.105370 -0.008149 4 17 0 -1.168739 -0.196274 -0.008221 5 17 0 -1.883816 2.820381 -1.836262 6 17 0 -1.884423 2.820857 1.818762 7 35 0 1.917721 -0.981075 1.978880 8 35 0 1.918158 -0.981429 -1.994448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245781 0.000000 3 Cl 2.296233 2.300487 0.000000 4 Cl 2.296184 2.300539 3.254955 0.000000 5 Cl 2.092523 4.640036 3.599073 3.599066 0.000000 6 Cl 2.092525 4.640101 3.599066 3.599048 3.655024 7 Br 4.789113 2.276588 3.753731 3.753761 6.592273 8 Br 4.788997 2.276590 3.753727 3.753732 5.379014 6 7 8 6 Cl 0.000000 7 Br 5.379277 0.000000 8 Br 6.592236 3.973328 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241731 -0.000036 -0.000021 2 13 0 1.004050 -0.000006 0.000022 3 17 0 -0.621874 -0.000084 1.627477 4 17 0 -0.621903 -0.000066 -1.627478 5 17 0 -3.260945 1.827492 0.000025 6 17 0 -3.261003 -1.827532 -0.000007 7 35 0 2.115921 -1.986610 -0.000001 8 35 0 2.115712 1.986718 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851130 0.2772253 0.2026151 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6290726814 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634366 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009781 -0.000006161 0.000000888 2 13 0.000019207 -0.000022949 -0.000000585 3 17 -0.000039857 0.000040141 -0.000000266 4 17 -0.000036380 0.000036431 -0.000000115 5 17 0.000013688 -0.000013859 -0.000010224 6 17 0.000013644 -0.000013629 0.000010009 7 35 0.000009754 -0.000009955 -0.000009515 8 35 0.000010162 -0.000010018 0.000009807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040141 RMS 0.000018732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041827 RMS 0.000018377 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.62D-07 DEPred=-9.91D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.71D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05266 0.05957 0.08667 0.08882 0.10330 Eigenvalues --- 0.13540 0.14371 0.16079 0.17088 0.17527 Eigenvalues --- 0.18107 0.18108 0.18133 0.18134 0.20046 Eigenvalues --- 0.27146 2.59392 2.84089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.41395802D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09636 -1.59536 0.89894 0.00000 -0.39994 Iteration 1 RMS(Cart)= 0.00017396 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33925 -0.00003 -0.00024 -0.00002 -0.00026 4.33899 R2 4.33916 -0.00003 -0.00023 -0.00002 -0.00025 4.33891 R3 3.95430 0.00000 -0.00003 0.00005 0.00002 3.95431 R4 3.95430 0.00000 -0.00003 0.00005 0.00002 3.95432 R5 4.34729 0.00004 0.00026 0.00010 0.00035 4.34764 R6 4.34739 0.00003 0.00024 0.00009 0.00034 4.34772 R7 4.30213 0.00000 0.00006 -0.00010 -0.00004 4.30209 R8 4.30213 0.00000 0.00006 -0.00010 -0.00004 4.30209 A1 1.57550 0.00001 -0.00001 0.00009 0.00008 1.57558 A2 1.92155 -0.00002 0.00000 -0.00007 -0.00007 1.92148 A3 1.92154 -0.00002 0.00000 -0.00007 -0.00007 1.92147 A4 1.92158 -0.00002 0.00000 -0.00007 -0.00008 1.92150 A5 1.92156 -0.00002 0.00000 -0.00007 -0.00007 1.92149 A6 2.12409 0.00004 0.00001 0.00017 0.00018 2.12427 A7 1.57174 -0.00002 -0.00023 0.00003 -0.00020 1.57155 A8 1.92321 0.00002 0.00008 0.00001 0.00009 1.92330 A9 1.92320 0.00002 0.00008 0.00001 0.00010 1.92330 A10 1.92320 0.00001 0.00008 0.00001 0.00009 1.92329 A11 1.92317 0.00002 0.00008 0.00002 0.00010 1.92327 A12 2.12120 -0.00004 -0.00012 -0.00006 -0.00018 2.12102 A13 1.56797 0.00000 0.00012 -0.00006 0.00006 1.56803 A14 1.56797 0.00000 0.00012 -0.00006 0.00006 1.56803 D1 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00002 D2 -1.94721 0.00001 -0.00001 0.00005 0.00004 -1.94717 D3 1.94729 -0.00001 -0.00003 -0.00006 -0.00008 1.94721 D4 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00002 D5 1.94719 -0.00001 0.00001 -0.00005 -0.00003 1.94715 D6 -1.94727 0.00001 0.00002 0.00006 0.00008 -1.94719 D7 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00002 D8 -1.94781 -0.00001 0.00001 -0.00003 -0.00001 -1.94782 D9 1.94769 0.00001 0.00003 0.00004 0.00007 1.94776 D10 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00002 D11 1.94782 0.00001 -0.00001 0.00003 0.00001 1.94783 D12 -1.94772 -0.00001 -0.00003 -0.00004 -0.00006 -1.94778 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000376 0.000060 NO RMS Displacement 0.000174 0.000040 NO Predicted change in Energy=-2.065950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163467 2.099970 -0.008537 2 13 0 1.131824 -0.195146 -0.007945 3 17 0 1.132620 2.105529 -0.008179 4 17 0 -1.168893 -0.196075 -0.008249 5 17 0 -1.883790 2.820349 -1.836345 6 17 0 -1.884351 2.820785 1.818879 7 35 0 1.917841 -0.981199 1.978774 8 35 0 1.918329 -0.981598 -1.994314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245907 0.000000 3 Cl 2.296094 2.300675 0.000000 4 Cl 2.296051 2.300717 3.254895 0.000000 5 Cl 2.092533 4.640063 3.598873 3.598865 0.000000 6 Cl 2.092534 4.640090 3.598868 3.598851 3.655224 7 Br 4.789307 2.276567 3.753990 3.754012 6.592367 8 Br 4.789242 2.276567 3.753987 3.753990 5.379207 6 7 8 6 Cl 0.000000 7 Br 5.379341 0.000000 8 Br 6.592339 3.973088 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241866 -0.000020 -0.000017 2 13 0 1.004041 -0.000003 0.000019 3 17 0 -0.622174 -0.000046 1.627449 4 17 0 -0.622198 -0.000032 -1.627446 5 17 0 -3.260940 1.827597 0.000019 6 17 0 -3.260959 -1.827628 -0.000006 7 35 0 2.116035 -1.986513 -0.000001 8 35 0 2.115917 1.986575 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851392 0.2772055 0.2026081 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6277846331 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634371 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000159 0.000003114 0.000000642 2 13 -0.000004486 0.000001534 -0.000000399 3 17 -0.000013860 0.000015359 -0.000000155 4 17 -0.000012450 0.000010689 -0.000000034 5 17 0.000008957 -0.000009061 -0.000006753 6 17 0.000008908 -0.000008872 0.000006574 7 35 0.000006219 -0.000006347 -0.000004646 8 35 0.000006553 -0.000006414 0.000004771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015359 RMS 0.000007491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027381 RMS 0.000009667 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.43D-08 DEPred=-2.07D-08 R= 2.63D+00 Trust test= 2.63D+00 RLast= 7.58D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05827 0.06607 0.07561 0.08882 0.10543 Eigenvalues --- 0.10967 0.14356 0.15224 0.16080 0.17088 Eigenvalues --- 0.17522 0.18106 0.18107 0.18134 0.18136 Eigenvalues --- 0.20046 2.59390 2.84084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.05666887D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.33492 -1.81974 0.71114 -3.56390 3.33758 Iteration 1 RMS(Cart)= 0.00023570 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33899 -0.00001 -0.00014 0.00002 -0.00012 4.33887 R2 4.33891 -0.00001 -0.00014 0.00002 -0.00012 4.33879 R3 3.95431 0.00000 0.00000 0.00000 0.00000 3.95431 R4 3.95432 0.00000 -0.00001 0.00000 0.00000 3.95431 R5 4.34764 0.00001 0.00008 0.00002 0.00010 4.34774 R6 4.34772 0.00001 0.00007 0.00002 0.00009 4.34781 R7 4.30209 0.00000 0.00001 0.00000 0.00001 4.30209 R8 4.30209 0.00000 0.00001 0.00000 0.00001 4.30210 A1 1.57558 0.00001 0.00006 0.00002 0.00008 1.57566 A2 1.92148 -0.00001 -0.00016 0.00000 -0.00016 1.92132 A3 1.92147 -0.00001 -0.00015 0.00000 -0.00015 1.92132 A4 1.92150 -0.00001 -0.00016 0.00000 -0.00016 1.92134 A5 1.92149 -0.00001 -0.00015 0.00000 -0.00015 1.92133 A6 2.12427 0.00003 0.00045 -0.00002 0.00043 2.12470 A7 1.57155 0.00000 -0.00004 0.00002 -0.00002 1.57153 A8 1.92330 0.00001 0.00011 0.00000 0.00012 1.92342 A9 1.92330 0.00001 0.00011 0.00001 0.00012 1.92342 A10 1.92329 0.00001 0.00011 0.00000 0.00011 1.92340 A11 1.92327 0.00001 0.00012 0.00001 0.00012 1.92340 A12 2.12102 -0.00002 -0.00032 -0.00003 -0.00035 2.12067 A13 1.56803 0.00000 -0.00001 -0.00002 -0.00003 1.56800 A14 1.56803 0.00000 -0.00001 -0.00002 -0.00003 1.56800 D1 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D2 -1.94717 0.00001 0.00017 -0.00001 0.00016 -1.94702 D3 1.94721 -0.00001 -0.00017 0.00001 -0.00016 1.94704 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D5 1.94715 -0.00001 -0.00016 0.00001 -0.00015 1.94700 D6 -1.94719 0.00001 0.00017 -0.00001 0.00016 -1.94703 D7 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D8 -1.94782 -0.00001 -0.00011 -0.00001 -0.00012 -1.94795 D9 1.94776 0.00001 0.00014 0.00002 0.00015 1.94791 D10 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D11 1.94783 0.00001 0.00011 0.00001 0.00013 1.94796 D12 -1.94778 -0.00001 -0.00013 -0.00001 -0.00015 -1.94793 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000425 0.000060 NO RMS Displacement 0.000236 0.000040 NO Predicted change in Energy=-1.313548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163561 2.100066 -0.008533 2 13 0 1.131683 -0.195006 -0.007951 3 17 0 1.132462 2.105719 -0.008191 4 17 0 -1.169080 -0.195917 -0.008258 5 17 0 -1.883616 2.820167 -1.836554 6 17 0 -1.884159 2.820600 1.819104 7 35 0 1.917932 -0.981299 1.978585 8 35 0 1.918453 -0.981714 -1.994117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245843 0.000000 3 Cl 2.296029 2.300725 0.000000 4 Cl 2.295990 2.300763 3.254938 0.000000 5 Cl 2.092531 4.639730 3.598621 3.598609 0.000000 6 Cl 2.092531 4.639753 3.598620 3.598606 3.655658 7 Br 4.789473 2.276570 3.754187 3.754200 6.592284 8 Br 4.789438 2.276571 3.754187 3.754194 5.379113 6 7 8 6 Cl 0.000000 7 Br 5.379198 0.000000 8 Br 6.592276 3.972703 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242042 -0.000010 -0.000015 2 13 0 1.003801 -0.000002 0.000019 3 17 0 -0.622463 -0.000026 1.627471 4 17 0 -0.622483 -0.000022 -1.627466 5 17 0 -3.260720 1.827825 0.000009 6 17 0 -3.260744 -1.827833 0.000001 7 35 0 2.116118 -1.986336 -0.000003 8 35 0 2.116056 1.986367 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851674 0.2772036 0.2026127 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6360237824 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634373 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001326 0.000001665 0.000000209 2 13 -0.000001721 -0.000000941 -0.000000187 3 17 -0.000001067 0.000001512 -0.000000088 4 17 0.000001042 -0.000001896 -0.000000043 5 17 0.000000092 -0.000000109 -0.000000019 6 17 0.000000087 -0.000000066 -0.000000024 7 35 0.000000090 -0.000000095 0.000000121 8 35 0.000000152 -0.000000070 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001677 RMS 0.000000511 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.32D-08 DEPred=-1.31D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.33D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04987 0.05959 0.07470 0.08882 0.09800 Eigenvalues --- 0.10677 0.13976 0.14353 0.16081 0.17088 Eigenvalues --- 0.17529 0.18106 0.18108 0.18134 0.18136 Eigenvalues --- 0.20046 2.59391 2.84075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09009 -0.19791 0.13275 -0.01803 -0.00690 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33887 0.00000 0.00000 0.00000 0.00000 4.33887 R2 4.33879 0.00000 0.00000 0.00000 0.00000 4.33879 R3 3.95431 0.00000 0.00000 0.00000 0.00000 3.95431 R4 3.95431 0.00000 0.00000 0.00000 0.00000 3.95431 R5 4.34774 0.00000 0.00000 0.00000 0.00000 4.34774 R6 4.34781 0.00000 0.00000 0.00000 0.00000 4.34781 R7 4.30209 0.00000 0.00000 0.00000 0.00000 4.30210 R8 4.30210 0.00000 0.00000 0.00000 0.00000 4.30210 A1 1.57566 0.00000 0.00000 0.00000 0.00000 1.57566 A2 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A3 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A4 1.92134 0.00000 0.00000 0.00000 0.00000 1.92133 A5 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A6 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A7 1.57153 0.00000 0.00000 0.00000 0.00000 1.57153 A8 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A9 1.92342 0.00000 0.00000 0.00000 0.00000 1.92342 A10 1.92340 0.00000 0.00000 0.00000 0.00000 1.92340 A11 1.92340 0.00000 0.00000 0.00000 0.00000 1.92340 A12 2.12067 0.00000 -0.00001 0.00000 0.00000 2.12067 A13 1.56800 0.00000 0.00000 0.00000 0.00000 1.56799 A14 1.56800 0.00000 0.00000 0.00000 0.00000 1.56799 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -1.94702 0.00000 0.00000 0.00000 0.00000 -1.94702 D3 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 D6 -1.94703 0.00000 0.00000 0.00000 0.00000 -1.94703 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -1.94795 0.00000 0.00000 0.00000 0.00000 -1.94795 D9 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 D12 -1.94793 0.00000 0.00000 0.00000 0.00000 -1.94793 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-6.499202D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.296 -DE/DX = 0.0 ! ! R2 R(1,4) 2.296 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0925 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3007 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3008 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2766 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.2788 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0835 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.0834 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0845 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0843 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7362 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.0421 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2037 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2037 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2029 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2026 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5055 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8395 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8396 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.5558 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.5574 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0009 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.5549 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.5566 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0009 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.6091 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.607 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0009 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 111.6099 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.163561 2.100066 -0.008533 2 13 0 1.131683 -0.195006 -0.007951 3 17 0 1.132462 2.105719 -0.008191 4 17 0 -1.169080 -0.195917 -0.008258 5 17 0 -1.883616 2.820167 -1.836554 6 17 0 -1.884159 2.820600 1.819104 7 35 0 1.917932 -0.981299 1.978585 8 35 0 1.918453 -0.981714 -1.994117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245843 0.000000 3 Cl 2.296029 2.300725 0.000000 4 Cl 2.295990 2.300763 3.254938 0.000000 5 Cl 2.092531 4.639730 3.598621 3.598609 0.000000 6 Cl 2.092531 4.639753 3.598620 3.598606 3.655658 7 Br 4.789473 2.276570 3.754187 3.754200 6.592284 8 Br 4.789438 2.276571 3.754187 3.754194 5.379113 6 7 8 6 Cl 0.000000 7 Br 5.379198 0.000000 8 Br 6.592276 3.972703 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242042 -0.000010 -0.000015 2 13 0 1.003801 -0.000002 0.000019 3 17 0 -0.622463 -0.000026 1.627471 4 17 0 -0.622483 -0.000022 -1.627466 5 17 0 -3.260720 1.827825 0.000009 6 17 0 -3.260744 -1.827833 0.000001 7 35 0 2.116118 -1.986336 -0.000003 8 35 0 2.116056 1.986367 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851674 0.2772036 0.2026127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53679-101.53679 -56.16368 Alpha occ. eigenvalues -- -56.16309 -9.52747 -9.52741 -9.47055 -9.47054 Alpha occ. eigenvalues -- -7.28544 -7.28542 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25259 -4.24985 -2.80634 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80410 -2.80315 -2.80124 Alpha occ. eigenvalues -- -0.91056 -0.88767 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51168 -0.50778 -0.46384 -0.43363 Alpha occ. eigenvalues -- -0.43028 -0.41227 -0.40214 -0.40133 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35841 -0.35684 -0.34651 -0.33995 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31899 -0.31306 Alpha virt. eigenvalues -- -0.06639 -0.04458 -0.03247 0.01247 0.02148 Alpha virt. eigenvalues -- 0.02846 0.02951 0.05101 0.08382 0.11549 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17037 0.18291 Alpha virt. eigenvalues -- 0.19600 0.27895 0.32451 0.32607 0.33290 Alpha virt. eigenvalues -- 0.34201 0.36331 0.36673 0.37538 0.37803 Alpha virt. eigenvalues -- 0.41405 0.43046 0.43278 0.47052 0.48980 Alpha virt. eigenvalues -- 0.51589 0.51789 0.52026 0.53838 0.54726 Alpha virt. eigenvalues -- 0.54974 0.55361 0.55511 0.57971 0.60432 Alpha virt. eigenvalues -- 0.62338 0.62493 0.63290 0.64097 0.65900 Alpha virt. eigenvalues -- 0.66313 0.69519 0.75089 0.79519 0.80653 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84960 0.85107 0.85147 Alpha virt. eigenvalues -- 0.85257 0.85682 0.89872 0.92667 0.96396 Alpha virt. eigenvalues -- 0.98021 1.01105 1.05232 1.06956 1.09198 Alpha virt. eigenvalues -- 1.14465 1.24638 1.27718 19.30641 19.39600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269119 -0.045261 0.204286 0.204302 0.423911 0.423911 2 Al -0.045261 11.316339 0.193743 0.193728 -0.003766 -0.003766 3 Cl 0.204286 0.193743 16.884246 -0.050034 -0.018335 -0.018335 4 Cl 0.204302 0.193728 -0.050034 16.884244 -0.018335 -0.018336 5 Cl 0.423911 -0.003766 -0.018335 -0.018335 16.817455 -0.017271 6 Cl 0.423911 -0.003766 -0.018335 -0.018336 -0.017271 16.817456 7 Br -0.002414 0.443825 -0.018258 -0.018257 -0.000002 -0.000004 8 Br -0.002413 0.443824 -0.018258 -0.018258 -0.000004 -0.000002 7 8 1 Al -0.002414 -0.002413 2 Al 0.443825 0.443824 3 Cl -0.018258 -0.018258 4 Cl -0.018257 -0.018258 5 Cl -0.000002 -0.000004 6 Cl -0.000004 -0.000002 7 Br 6.763037 -0.017690 8 Br -0.017690 6.763040 Mulliken charges: 1 1 Al 0.524558 2 Al 0.461334 3 Cl -0.159056 4 Cl -0.159055 5 Cl -0.183652 6 Cl -0.183653 7 Br -0.150237 8 Br -0.150238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524558 2 Al 0.461334 3 Cl -0.159056 4 Cl -0.159055 5 Cl -0.183652 6 Cl -0.183653 7 Br -0.150237 8 Br -0.150238 Electronic spatial extent (au): = 3014.9469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1909 Y= 0.0000 Z= 0.0000 Tot= 0.1909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6095 YY= -114.6654 ZZ= -102.9075 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2153 YY= -3.2713 ZZ= 8.4866 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.6345 YYY= 0.0011 ZZZ= -0.0003 XYY= 52.6342 XXY= 0.0006 XXZ= -0.0003 XZZ= 45.4360 YZZ= 0.0003 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3215.4940 YYYY= -1366.1496 ZZZZ= -521.4844 XXXY= -0.0029 XXXZ= 0.0005 YYYX= -0.0025 YYYZ= -0.0001 ZZZX= -0.0006 ZZZY= -0.0001 XXYY= -778.4796 XXZZ= -587.9940 YYZZ= -323.0167 XXYZ= -0.0001 YYXZ= -0.0006 ZZXY= -0.0006 N-N= 8.306360237824D+02 E-N=-7.244714772499D+03 KE= 2.329924025685D+03 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\09-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integr al=grid=ultrafine\\Al2Cl4Br2 optimisation\\0,1\Al,-1.1635605409,2.1000 660471,-0.0085329261\Al,1.1316827026,-0.1950063491,-0.0079506693\Cl,1. 1324615251,2.1057186178,-0.0081910793\Cl,-1.169079811,-0.1959168699,-0 .0082584127\Cl,-1.8836164158,2.820167256,-1.8365538075\Cl,-1.884159214 7,2.8205995106,1.8191040157\Br,1.9179324337,-0.9812990039,1.9785854579 \Br,1.918452831,-0.9817135086,-1.9941174888\\Version=ES64L-G09RevD.01\ State=1-A\HF=-2352.4163437\RMSD=2.393e-09\RMSF=8.333e-07\Dipole=-0.053 113,0.0531096,0.0000014\Quadrupole=1.2159146,1.2161909,-2.4321056,5.09 35359,-0.0000504,0.0002993\PG=C01 [X(Al2Br2Cl4)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 14 minutes 34.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 9 15:01:43 2015.