Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72880/Gau-11833.inp -scrdir=/home/scan-user-1/run/72880/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11834. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909368.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 4 Optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br -0.39046 0.22122 1.59332 Br 2.78146 -1.13527 -0.12157 Cl -0.30142 0.05171 -1.80085 Cl 1.81128 2.52705 -0.32087 Cl -3.35248 1.31907 -0.39838 Cl -2.56293 -2.22952 -0.20154 Al 1.26893 0.50485 -0.17767 Al -1.94514 -0.22558 -0.22567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4434 estimate D2E/DX2 ! ! R2 R(1,8) 2.4342 estimate D2E/DX2 ! ! R3 R(2,7) 2.2318 estimate D2E/DX2 ! ! R4 R(3,7) 2.3035 estimate D2E/DX2 ! ! R5 R(3,8) 2.2934 estimate D2E/DX2 ! ! R6 R(4,7) 2.0986 estimate D2E/DX2 ! ! R7 R(5,8) 2.0967 estimate D2E/DX2 ! ! R8 R(6,8) 2.0971 estimate D2E/DX2 ! ! A1 A(7,1,8) 85.0341 estimate D2E/DX2 ! ! A2 A(7,3,8) 91.6277 estimate D2E/DX2 ! ! A3 A(1,7,2) 110.8993 estimate D2E/DX2 ! ! A4 A(1,7,3) 91.4284 estimate D2E/DX2 ! ! A5 A(1,7,4) 109.6837 estimate D2E/DX2 ! ! A6 A(2,7,3) 109.5827 estimate D2E/DX2 ! ! A7 A(2,7,4) 122.3246 estimate D2E/DX2 ! ! A8 A(3,7,4) 108.5216 estimate D2E/DX2 ! ! A9 A(1,8,3) 91.9079 estimate D2E/DX2 ! ! A10 A(1,8,5) 110.7946 estimate D2E/DX2 ! ! A11 A(1,8,6) 110.7893 estimate D2E/DX2 ! ! A12 A(3,8,5) 109.5976 estimate D2E/DX2 ! ! A13 A(3,8,6) 109.546 estimate D2E/DX2 ! ! A14 A(5,8,6) 120.4753 estimate D2E/DX2 ! ! D1 D(8,1,7,2) -111.9322 estimate D2E/DX2 ! ! D2 D(8,1,7,3) -0.315 estimate D2E/DX2 ! ! D3 D(8,1,7,4) 109.9524 estimate D2E/DX2 ! ! D4 D(7,1,8,3) 0.3165 estimate D2E/DX2 ! ! D5 D(7,1,8,5) -111.4999 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 112.0758 estimate D2E/DX2 ! ! D7 D(8,3,7,1) 0.3332 estimate D2E/DX2 ! ! D8 D(8,3,7,2) 113.1393 estimate D2E/DX2 ! ! D9 D(8,3,7,4) -110.9938 estimate D2E/DX2 ! ! D10 D(7,3,8,1) -0.3346 estimate D2E/DX2 ! ! D11 D(7,3,8,5) 112.5527 estimate D2E/DX2 ! ! D12 D(7,3,8,6) -113.2065 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 35 0 -0.390456 0.221215 1.593317 2 35 0 2.781461 -1.135268 -0.121567 3 17 0 -0.301419 0.051711 -1.800851 4 17 0 1.811277 2.527054 -0.320870 5 17 0 -3.352481 1.319066 -0.398381 6 17 0 -2.562928 -2.229520 -0.201536 7 13 0 1.268927 0.504853 -0.177669 8 13 0 -1.945143 -0.225575 -0.225673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.852523 0.000000 3 Cl 3.399564 3.705815 0.000000 4 Cl 3.718687 3.793887 3.575074 0.000000 5 Cl 3.734398 6.612536 3.589163 5.303738 0.000000 6 Cl 3.734600 5.455848 3.588349 6.463196 3.640687 7 Al 2.443439 2.231794 2.303485 2.098558 4.697773 8 Al 2.434214 4.814475 2.293448 4.657974 2.096746 6 7 8 6 Cl 0.000000 7 Al 4.707492 0.000000 8 Al 2.097150 3.296373 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 35 0 -0.390456 0.221215 1.593317 2 35 0 2.781461 -1.135268 -0.121567 3 17 0 -0.301419 0.051711 -1.800851 4 17 0 1.811277 2.527054 -0.320870 5 17 0 -3.352481 1.319066 -0.398381 6 17 0 -2.562928 -2.229520 -0.201536 7 13 0 1.268927 0.504853 -0.177669 8 13 0 -1.945143 -0.225575 -0.225673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623738 0.2752819 0.2429890 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 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 2 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 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 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 8 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 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.1538107721 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40998169 A.U. after 12 cycles Convg = 0.7387D-08 -V/T = 2.0096 ********************************************************************** 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 -- -101.59003-101.53575-101.53448-101.53438 -56.15849 Alpha occ. eigenvalues -- -56.15803 -9.52580 -9.46948 -9.46823 -9.46812 Alpha occ. eigenvalues -- -7.28380 -7.28293 -7.27946 -7.22910 -7.22785 Alpha occ. eigenvalues -- -7.22774 -7.22443 -7.22425 -7.22320 -7.22308 Alpha occ. eigenvalues -- -7.22300 -7.22288 -4.24835 -4.24691 -2.80217 Alpha occ. eigenvalues -- -2.80154 -2.80106 -2.80019 -2.79965 -2.79814 Alpha occ. eigenvalues -- -0.90044 -0.84534 -0.83732 -0.83122 -0.82842 Alpha occ. eigenvalues -- -0.78577 -0.50545 -0.49898 -0.44944 -0.43111 Alpha occ. eigenvalues -- -0.42691 -0.40591 -0.39764 -0.39574 -0.38784 Alpha occ. eigenvalues -- -0.36890 -0.35678 -0.35504 -0.34968 -0.34722 Alpha occ. eigenvalues -- -0.34235 -0.33680 -0.32592 -0.32222 Alpha virt. eigenvalues -- -0.06072 -0.04855 -0.02717 0.01473 0.02104 Alpha virt. eigenvalues -- 0.03097 0.03362 0.05207 0.08702 0.11590 Alpha virt. eigenvalues -- 0.13637 0.14810 0.15579 0.17514 0.18264 Alpha virt. eigenvalues -- 0.20674 0.29467 0.32656 0.33329 0.33724 Alpha virt. eigenvalues -- 0.33849 0.34516 0.36152 0.39387 0.39622 Alpha virt. eigenvalues -- 0.43081 0.43178 0.43524 0.46798 0.47258 Alpha virt. eigenvalues -- 0.49651 0.50893 0.52129 0.53631 0.54003 Alpha virt. eigenvalues -- 0.56391 0.57169 0.58764 0.59620 0.61190 Alpha virt. eigenvalues -- 0.61901 0.63193 0.64415 0.64865 0.65754 Alpha virt. eigenvalues -- 0.67072 0.69635 0.74458 0.81230 0.82941 Alpha virt. eigenvalues -- 0.84065 0.85305 0.85442 0.85662 0.85730 Alpha virt. eigenvalues -- 0.86208 0.87328 0.91661 0.92963 0.94042 Alpha virt. eigenvalues -- 0.96347 0.97595 1.01205 1.05607 1.09634 Alpha virt. eigenvalues -- 1.23003 1.24750 1.27804 19.32955 19.66205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.759928 -0.020168 -0.049627 -0.019128 -0.018246 -0.018332 2 Br -0.020168 6.725709 -0.019968 -0.017425 -0.000003 0.000018 3 Cl -0.049627 -0.019968 16.890502 -0.019481 -0.018649 -0.018795 4 Cl -0.019128 -0.017425 -0.019481 16.836682 0.000048 -0.000002 5 Cl -0.018246 -0.000003 -0.018649 0.000048 16.829456 -0.018349 6 Cl -0.018332 0.000018 -0.018795 -0.000002 -0.018349 16.830581 7 Al 0.223177 0.459580 0.192794 0.414955 -0.004543 -0.004373 8 Al 0.227346 -0.001885 0.200150 -0.005194 0.419319 0.418112 7 8 1 Br 0.223177 0.227346 2 Br 0.459580 -0.001885 3 Cl 0.192794 0.200150 4 Cl 0.414955 -0.005194 5 Cl -0.004543 0.419319 6 Cl -0.004373 0.418112 7 Al 11.317265 -0.044462 8 Al -0.044462 11.296138 Mulliken atomic charges: 1 1 Br -0.084951 2 Br -0.125859 3 Cl -0.156925 4 Cl -0.190455 5 Cl -0.189034 6 Cl -0.188860 7 Al 0.445607 8 Al 0.490476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.084951 2 Br -0.125859 3 Cl -0.156925 4 Cl -0.190455 5 Cl -0.189034 6 Cl -0.188860 7 Al 0.445607 8 Al 0.490476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3107.4283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2215 Y= -0.0519 Z= 0.2232 Tot= 0.3187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3561 YY= -114.5090 ZZ= -103.1146 XY= -0.6705 XZ= -0.4534 YZ= 0.6002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0296 YY= -3.1824 ZZ= 8.2120 XY= -0.6705 XZ= -0.4534 YZ= 0.6002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.8836 YYY= -35.6337 ZZZ= 48.8367 XYY= 30.5741 XXY= -12.0017 XXZ= 21.1357 XZZ= 26.3941 YZZ= -10.3218 YYZ= 19.0104 XYZ= 0.2787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2988.5667 YYYY= -1292.5002 ZZZZ= -625.0930 XXXY= -117.2339 XXXZ= -41.2210 YYYX= -137.7063 YYYZ= 16.7446 ZZZX= -31.9302 ZZZY= 17.7830 XXYY= -723.1679 XXZZ= -571.7726 YYZZ= -324.0968 XXYZ= 7.8695 YYXZ= -10.6558 ZZXY= -33.4967 N-N= 7.951538107721D+02 E-N=-7.174524714914D+03 KE= 2.329964072491D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. 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 35 -0.000379189 0.000456972 0.008816204 2 35 0.008879184 -0.008794633 0.000505785 3 17 -0.000031610 0.000063589 -0.000037700 4 17 0.000262115 -0.000782885 0.000310596 5 17 0.000646345 -0.000143060 0.000336648 6 17 0.000589050 0.000490606 0.000306483 7 13 -0.003528198 0.010432606 -0.005162658 8 13 -0.006437697 -0.001723196 -0.005075357 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432606 RMS 0.004352443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012494225 RMS 0.002691704 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08634 0.08815 0.09839 0.12643 Eigenvalues --- 0.13739 0.13853 0.13956 0.13978 0.14760 Eigenvalues --- 0.15284 0.16005 0.16493 0.17696 0.25000 Eigenvalues --- 0.25373 0.25480 0.25511 RFO step: Lambda=-2.15899693D-03 EMin= 2.30069320D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02460522 RMS(Int)= 0.00005654 Iteration 2 RMS(Cart)= 0.00006030 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61743 0.00620 0.00000 0.06961 0.06962 4.68705 R2 4.60000 0.00602 0.00000 0.06814 0.06815 4.66815 R3 4.21748 0.01249 0.00000 0.09716 0.09716 4.31464 R4 4.35296 0.00096 0.00000 0.00913 0.00912 4.36207 R5 4.33399 0.00092 0.00000 0.00962 0.00961 4.34360 R6 3.96570 -0.00071 0.00000 -0.00277 -0.00277 3.96293 R7 3.96228 -0.00057 0.00000 -0.00220 -0.00220 3.96008 R8 3.96304 -0.00064 0.00000 -0.00249 -0.00249 3.96055 A1 1.48413 -0.00014 0.00000 -0.00873 -0.00868 1.47545 A2 1.59921 0.00212 0.00000 0.01651 0.01646 1.61566 A3 1.93556 0.00028 0.00000 0.00081 0.00082 1.93638 A4 1.59573 -0.00101 0.00000 -0.00394 -0.00394 1.59178 A5 1.91434 0.00004 0.00000 -0.00110 -0.00110 1.91324 A6 1.91258 0.00097 0.00000 0.00572 0.00571 1.91829 A7 2.13497 -0.00100 0.00000 -0.00508 -0.00510 2.12987 A8 1.89406 0.00079 0.00000 0.00430 0.00430 1.89836 A9 1.60410 -0.00097 0.00000 -0.00381 -0.00381 1.60028 A10 1.93373 -0.00045 0.00000 -0.00341 -0.00342 1.93031 A11 1.93364 -0.00048 0.00000 -0.00396 -0.00395 1.92968 A12 1.91284 0.00035 0.00000 0.00210 0.00210 1.91494 A13 1.91194 0.00035 0.00000 0.00170 0.00168 1.91362 A14 2.10269 0.00078 0.00000 0.00522 0.00521 2.10790 D1 -1.95358 -0.00063 0.00000 -0.00199 -0.00200 -1.95558 D2 -0.00550 0.00005 0.00000 0.00270 0.00268 -0.00282 D3 1.91903 0.00051 0.00000 0.00561 0.00559 1.92462 D4 0.00552 -0.00005 0.00000 -0.00271 -0.00270 0.00283 D5 -1.94604 0.00006 0.00000 -0.00275 -0.00274 -1.94878 D6 1.95609 -0.00017 0.00000 -0.00321 -0.00320 1.95289 D7 0.00582 -0.00005 0.00000 -0.00278 -0.00280 0.00302 D8 1.97465 0.00002 0.00000 -0.00246 -0.00249 1.97217 D9 -1.93721 0.00016 0.00000 -0.00084 -0.00083 -1.93804 D10 -0.00584 0.00005 0.00000 0.00279 0.00281 -0.00303 D11 1.96442 -0.00077 0.00000 -0.00202 -0.00202 1.96240 D12 -1.97583 0.00089 0.00000 0.00827 0.00828 -1.96754 Item Value Threshold Converged? Maximum Force 0.012494 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.092727 0.001800 NO RMS Displacement 0.024592 0.001200 NO Predicted change in Energy=-1.101152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.399377 0.229977 1.620998 2 35 0 2.830530 -1.159046 -0.126034 3 17 0 -0.308628 0.059276 -1.797040 4 17 0 1.824626 2.533992 -0.325295 5 17 0 -3.375537 1.315544 -0.403906 6 17 0 -2.572984 -2.233418 -0.206235 7 13 0 1.278223 0.514297 -0.183609 8 13 0 -1.967615 -0.227085 -0.232109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.926042 0.000000 3 Cl 3.423500 3.759106 0.000000 4 Cl 3.747363 3.832764 3.583437 0.000000 5 Cl 3.759817 6.687008 3.595131 5.341581 0.000000 6 Cl 3.759211 5.509870 3.593663 6.487013 3.643940 7 Al 2.480279 2.283211 2.308310 2.097093 4.727368 8 Al 2.470280 4.888967 2.298532 4.691835 2.095582 6 7 8 6 Cl 0.000000 7 Al 4.730988 0.000000 8 Al 2.095832 3.329784 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 35 0 -0.407829 0.236664 1.616512 2 35 0 2.834187 -1.137507 -0.119803 3 17 0 -0.311479 0.050242 -1.800551 4 17 0 1.802093 2.547223 -0.338046 5 17 0 -3.389098 1.291136 -0.417290 6 17 0 -2.561379 -2.250988 -0.201583 7 13 0 1.270001 0.524362 -0.187347 8 13 0 -1.970375 -0.240511 -0.236333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543374 0.2691895 0.2383279 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2871002267 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524082. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41101150 A.U. after 10 cycles Convg = 0.7671D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. 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 35 0.000390560 -0.000032520 0.001043864 2 35 -0.001334589 0.001641221 0.000075524 3 17 0.000554501 0.000002155 0.001155571 4 17 0.000204206 -0.000991613 0.000231291 5 17 0.000730031 -0.000136948 0.000244090 6 17 0.000612183 0.000520698 0.000209310 7 13 0.001608666 -0.000212182 -0.001447863 8 13 -0.002765557 -0.000790810 -0.001511787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765557 RMS 0.001021321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002107689 RMS 0.000663158 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.10D-03 R= 9.35D-01 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2221D-01 Trust test= 9.35D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07579 0.08779 0.09890 0.13512 Eigenvalues --- 0.13769 0.13871 0.13917 0.14274 0.15246 Eigenvalues --- 0.15366 0.16310 0.16663 0.17767 0.24899 Eigenvalues --- 0.25389 0.25481 0.25513 RFO step: Lambda=-9.95990669D-05 EMin= 2.30006143D-03 Quartic linear search produced a step of -0.01584. Iteration 1 RMS(Cart)= 0.00634700 RMS(Int)= 0.00001796 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68705 0.00068 -0.00110 0.01138 0.01028 4.69732 R2 4.66815 0.00117 -0.00108 0.01759 0.01651 4.68466 R3 4.31464 -0.00211 -0.00154 -0.01051 -0.01205 4.30259 R4 4.36207 -0.00058 -0.00014 -0.00291 -0.00306 4.35902 R5 4.34360 0.00010 -0.00015 0.00188 0.00173 4.34533 R6 3.96293 -0.00092 0.00004 -0.00373 -0.00368 3.95925 R7 3.96008 -0.00061 0.00003 -0.00249 -0.00245 3.95762 R8 3.96055 -0.00067 0.00004 -0.00275 -0.00271 3.95784 A1 1.47545 0.00050 0.00014 0.00028 0.00041 1.47586 A2 1.61566 0.00110 -0.00026 0.00705 0.00679 1.62246 A3 1.93638 -0.00016 -0.00001 -0.00201 -0.00202 1.93436 A4 1.59178 -0.00066 0.00006 -0.00238 -0.00232 1.58946 A5 1.91324 0.00032 0.00002 0.00143 0.00144 1.91469 A6 1.91829 0.00030 -0.00009 0.00147 0.00137 1.91966 A7 2.12987 -0.00058 0.00008 -0.00319 -0.00312 2.12675 A8 1.89836 0.00080 -0.00007 0.00519 0.00512 1.90348 A9 1.60028 -0.00094 0.00006 -0.00494 -0.00487 1.59541 A10 1.93031 -0.00029 0.00005 -0.00296 -0.00291 1.92740 A11 1.92968 -0.00042 0.00006 -0.00297 -0.00291 1.92677 A12 1.91494 0.00022 -0.00003 0.00092 0.00088 1.91582 A13 1.91362 0.00012 -0.00003 0.00104 0.00100 1.91462 A14 2.10790 0.00085 -0.00008 0.00607 0.00598 2.11388 D1 -1.95558 -0.00013 0.00003 0.00190 0.00193 -1.95366 D2 -0.00282 -0.00012 -0.00004 0.00213 0.00209 -0.00073 D3 1.92462 0.00053 -0.00009 0.00700 0.00690 1.93153 D4 0.00283 0.00012 0.00004 -0.00215 -0.00210 0.00073 D5 -1.94878 0.00032 0.00004 -0.00055 -0.00052 -1.94930 D6 1.95289 -0.00022 0.00005 -0.00361 -0.00355 1.94935 D7 0.00302 0.00012 0.00004 -0.00227 -0.00223 0.00078 D8 1.97217 -0.00026 0.00004 -0.00514 -0.00510 1.96706 D9 -1.93804 -0.00010 0.00001 -0.00371 -0.00370 -1.94174 D10 -0.00303 -0.00012 -0.00004 0.00229 0.00225 -0.00078 D11 1.96240 -0.00078 0.00003 -0.00271 -0.00268 1.95972 D12 -1.96754 0.00068 -0.00013 0.00727 0.00714 -1.96040 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.024256 0.001800 NO RMS Displacement 0.006340 0.001200 NO Predicted change in Energy=-5.028880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.400011 0.232772 1.622606 2 35 0 2.825311 -1.155633 -0.125989 3 17 0 -0.309660 0.062362 -1.794468 4 17 0 1.837461 2.531307 -0.324335 5 17 0 -3.380570 1.313513 -0.403381 6 17 0 -2.569562 -2.237412 -0.205552 7 13 0 1.280833 0.516160 -0.186604 8 13 0 -1.974564 -0.229533 -0.235508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.922749 0.000000 3 Cl 3.422514 3.754381 0.000000 4 Cl 3.752350 3.822135 3.587076 0.000000 5 Cl 3.762493 6.684802 3.595968 5.358836 0.000000 6 Cl 3.761771 5.502838 3.594547 6.494355 3.647730 7 Al 2.485717 2.276835 2.306692 2.095143 4.734072 8 Al 2.479018 4.889627 2.299449 4.707618 2.094283 6 7 8 6 Cl 0.000000 7 Al 4.733715 0.000000 8 Al 2.094397 3.340069 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 35 0 -0.407459 0.241507 1.617488 2 35 0 2.826584 -1.142181 -0.118694 3 17 0 -0.311718 0.051552 -1.798409 4 17 0 1.822014 2.538936 -0.339908 5 17 0 -3.390235 1.296614 -0.418721 6 17 0 -2.563131 -2.249311 -0.199054 7 13 0 1.274498 0.522079 -0.191127 8 13 0 -1.977358 -0.238914 -0.239968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544630 0.2690686 0.2382771 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9817089976 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524089. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107952 A.U. after 9 cycles Convg = 0.7948D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 35 0.000150144 -0.000071032 -0.000040428 2 35 -0.000227337 0.000382005 0.000038238 3 17 0.000297548 0.000008862 0.000695195 4 17 0.000180253 -0.000344102 0.000089053 5 17 0.000431355 -0.000016658 0.000117350 6 17 0.000382781 0.000238936 0.000100589 7 13 0.000097948 0.000170196 -0.000526430 8 13 -0.001312692 -0.000368206 -0.000473566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312692 RMS 0.000396420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585294 RMS 0.000297399 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.80D-05 DEPred=-5.03D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 3.03D-02 DXNew= 7.1006D-01 9.0874D-02 Trust test= 1.35D+00 RLast= 3.03D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06385 0.08774 0.09916 0.12403 Eigenvalues --- 0.13722 0.13811 0.13843 0.14073 0.14861 Eigenvalues --- 0.15298 0.15720 0.16541 0.17269 0.23404 Eigenvalues --- 0.25398 0.25475 0.25501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.39027766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56278 -0.56278 Iteration 1 RMS(Cart)= 0.00472657 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69732 0.00006 0.00578 -0.00239 0.00339 4.70071 R2 4.68466 0.00021 0.00929 -0.00156 0.00773 4.69239 R3 4.30259 -0.00043 -0.00678 0.00297 -0.00381 4.29878 R4 4.35902 -0.00036 -0.00172 -0.00226 -0.00398 4.35504 R5 4.34533 0.00001 0.00097 -0.00005 0.00093 4.34626 R6 3.95925 -0.00029 -0.00207 -0.00017 -0.00225 3.95700 R7 3.95762 -0.00031 -0.00138 -0.00084 -0.00222 3.95540 R8 3.95784 -0.00034 -0.00153 -0.00090 -0.00242 3.95541 A1 1.47586 0.00038 0.00023 0.00185 0.00207 1.47793 A2 1.62246 0.00059 0.00382 0.00181 0.00564 1.62810 A3 1.93436 -0.00004 -0.00113 -0.00037 -0.00150 1.93286 A4 1.58946 -0.00042 -0.00131 -0.00149 -0.00280 1.58665 A5 1.91469 0.00023 0.00081 0.00116 0.00198 1.91666 A6 1.91966 0.00016 0.00077 0.00038 0.00114 1.92080 A7 2.12675 -0.00035 -0.00175 -0.00144 -0.00320 2.12356 A8 1.90348 0.00042 0.00288 0.00183 0.00472 1.90820 A9 1.59541 -0.00054 -0.00274 -0.00217 -0.00491 1.59050 A10 1.92740 -0.00017 -0.00164 -0.00123 -0.00287 1.92452 A11 1.92677 -0.00024 -0.00164 -0.00118 -0.00282 1.92395 A12 1.91582 0.00006 0.00049 -0.00031 0.00016 1.91598 A13 1.91462 0.00001 0.00056 -0.00017 0.00037 1.91499 A14 2.11388 0.00058 0.00336 0.00350 0.00686 2.12073 D1 -1.95366 -0.00005 0.00108 0.00008 0.00117 -1.95249 D2 -0.00073 -0.00006 0.00118 -0.00019 0.00098 0.00026 D3 1.93153 0.00026 0.00389 0.00137 0.00525 1.93678 D4 0.00073 0.00006 -0.00118 0.00019 -0.00098 -0.00026 D5 -1.94930 0.00025 -0.00029 0.00164 0.00134 -1.94796 D6 1.94935 -0.00019 -0.00200 -0.00108 -0.00306 1.94629 D7 0.00078 0.00007 -0.00126 0.00021 -0.00105 -0.00027 D8 1.96706 -0.00011 -0.00287 -0.00072 -0.00361 1.96346 D9 -1.94174 -0.00009 -0.00208 -0.00076 -0.00283 -1.94457 D10 -0.00078 -0.00007 0.00126 -0.00021 0.00106 0.00028 D11 1.95972 -0.00046 -0.00151 -0.00245 -0.00396 1.95576 D12 -1.96040 0.00040 0.00402 0.00195 0.00598 -1.95442 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.017630 0.001800 NO RMS Displacement 0.004722 0.001200 NO Predicted change in Energy=-1.539173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.401405 0.234053 1.620631 2 35 0 2.822951 -1.153787 -0.125384 3 17 0 -0.310916 0.064301 -1.791644 4 17 0 1.846791 2.529863 -0.323301 5 17 0 -3.382987 1.313624 -0.402326 6 17 0 -2.566098 -2.240969 -0.204315 7 13 0 1.281665 0.518097 -0.188873 8 13 0 -1.980763 -0.231647 -0.238018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920605 0.000000 3 Cl 3.417692 3.752503 0.000000 4 Cl 3.755529 3.815932 3.590366 0.000000 5 Cl 3.761338 6.684197 3.595641 5.369922 0.000000 6 Cl 3.760593 5.498186 3.594402 6.499891 3.652622 7 Al 2.487511 2.274816 2.304586 2.093954 4.736814 8 Al 2.483108 4.892719 2.299940 4.720528 2.093106 6 7 8 6 Cl 0.000000 7 Al 4.734762 0.000000 8 Al 2.093114 3.347830 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 35 0 -0.408340 0.243039 1.615506 2 35 0 2.822798 -1.144912 -0.117838 3 17 0 -0.312479 0.053619 -1.795586 4 17 0 1.835451 2.534452 -0.338675 5 17 0 -3.390396 1.301446 -0.417909 6 17 0 -2.562722 -2.249360 -0.197956 7 13 0 1.276404 0.521751 -0.193269 8 13 0 -1.983600 -0.238452 -0.242597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548851 0.2690709 0.2381575 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8341077294 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109702 A.U. after 8 cycles Convg = 0.2913D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 0.000030132 -0.000046295 -0.000257768 2 35 0.000151129 -0.000080743 -0.000009820 3 17 0.000111218 0.000006143 0.000079717 4 17 0.000134445 0.000056170 -0.000013565 5 17 0.000104436 0.000064657 0.000000218 6 17 0.000117814 -0.000007296 -0.000002789 7 13 -0.000404020 0.000076675 0.000057759 8 13 -0.000245155 -0.000069310 0.000146248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404020 RMS 0.000133369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222391 RMS 0.000093251 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.54D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 7.1006D-01 6.0486D-02 Trust test= 1.14D+00 RLast= 2.02D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06032 0.08800 0.09864 0.11303 Eigenvalues --- 0.13688 0.13760 0.13768 0.13894 0.15190 Eigenvalues --- 0.15485 0.16084 0.16559 0.17396 0.23551 Eigenvalues --- 0.25429 0.25500 0.25721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.41377023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59360 -0.90658 0.31298 Iteration 1 RMS(Cart)= 0.00139577 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70071 -0.00014 -0.00120 -0.00053 -0.00173 4.69899 R2 4.69239 -0.00013 -0.00058 0.00004 -0.00054 4.69185 R3 4.29878 0.00016 0.00151 -0.00022 0.00129 4.30007 R4 4.35504 -0.00009 -0.00141 -0.00009 -0.00150 4.35354 R5 4.34626 0.00005 0.00001 0.00075 0.00076 4.34702 R6 3.95700 0.00009 -0.00018 0.00041 0.00023 3.95723 R7 3.95540 -0.00002 -0.00055 0.00018 -0.00038 3.95502 R8 3.95541 -0.00003 -0.00059 0.00016 -0.00043 3.95498 A1 1.47793 0.00010 0.00110 -0.00002 0.00108 1.47901 A2 1.62810 0.00007 0.00122 -0.00030 0.00093 1.62902 A3 1.93286 0.00003 -0.00026 0.00017 -0.00009 1.93277 A4 1.58665 -0.00007 -0.00094 0.00032 -0.00062 1.58603 A5 1.91666 0.00013 0.00072 0.00069 0.00142 1.91808 A6 1.92080 0.00002 0.00025 -0.00018 0.00007 1.92088 A7 2.12356 -0.00017 -0.00092 -0.00088 -0.00180 2.12176 A8 1.90820 0.00010 0.00120 0.00022 0.00142 1.90962 A9 1.59050 -0.00010 -0.00139 0.00000 -0.00139 1.58911 A10 1.92452 -0.00003 -0.00079 0.00004 -0.00075 1.92377 A11 1.92395 -0.00005 -0.00076 0.00014 -0.00063 1.92332 A12 1.91598 -0.00006 -0.00018 -0.00057 -0.00075 1.91523 A13 1.91499 -0.00007 -0.00009 -0.00045 -0.00054 1.91445 A14 2.12073 0.00022 0.00220 0.00064 0.00284 2.12358 D1 -1.95249 -0.00001 0.00009 -0.00009 0.00000 -1.95249 D2 0.00026 -0.00002 -0.00007 -0.00012 -0.00019 0.00006 D3 1.93678 0.00008 0.00096 0.00035 0.00131 1.93809 D4 -0.00026 0.00002 0.00007 0.00012 0.00020 -0.00006 D5 -1.94796 0.00014 0.00096 0.00074 0.00169 -1.94627 D6 1.94629 -0.00010 -0.00071 -0.00034 -0.00105 1.94524 D7 -0.00027 0.00002 0.00007 0.00013 0.00021 -0.00007 D8 1.96346 0.00003 -0.00054 0.00041 -0.00013 1.96333 D9 -1.94457 -0.00010 -0.00052 -0.00076 -0.00129 -1.94586 D10 0.00028 -0.00002 -0.00008 -0.00013 -0.00021 0.00007 D11 1.95576 -0.00011 -0.00151 -0.00019 -0.00169 1.95406 D12 -1.95442 0.00008 0.00131 -0.00021 0.00110 -1.95332 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-1.092408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.402131 0.233762 1.619258 2 35 0 2.822997 -1.153213 -0.125251 3 17 0 -0.311478 0.064341 -1.790768 4 17 0 1.849024 2.529760 -0.323272 5 17 0 -3.382520 1.314746 -0.402140 6 17 0 -2.564884 -2.242273 -0.204064 7 13 0 1.280783 0.518735 -0.188988 8 13 0 -1.982554 -0.232322 -0.238005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920263 0.000000 3 Cl 3.415435 3.752507 0.000000 4 Cl 3.756691 3.814724 3.591601 0.000000 5 Cl 3.759959 6.684005 3.594871 5.371362 0.000000 6 Cl 3.759356 5.497411 3.593876 6.501469 3.655153 7 Al 2.486596 2.275499 2.303794 2.094075 4.735553 8 Al 2.482821 4.894290 2.300343 4.724125 2.092908 6 7 8 6 Cl 0.000000 7 Al 4.734190 0.000000 8 Al 2.092884 3.349009 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 35 0 -0.409073 0.242237 1.614333 2 35 0 2.822527 -1.145139 -0.117834 3 17 0 -0.312918 0.054374 -1.794575 4 17 0 1.838444 2.533917 -0.337486 5 17 0 -3.389524 1.303669 -0.417309 6 17 0 -2.562133 -2.249879 -0.198521 7 13 0 1.275691 0.522057 -0.192994 8 13 0 -1.985435 -0.238502 -0.242645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550399 0.2691151 0.2381162 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8167031925 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109909 A.U. after 7 cycles Convg = 0.3835D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 0.000007687 -0.000014387 -0.000048049 2 35 0.000043152 0.000005176 -0.000014480 3 17 0.000053179 0.000008034 -0.000079441 4 17 0.000063593 0.000036606 -0.000012131 5 17 0.000014636 0.000033897 -0.000010114 6 17 0.000026107 -0.000021399 -0.000015689 7 13 -0.000168634 -0.000029088 0.000056458 8 13 -0.000039720 -0.000018839 0.000123446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168634 RMS 0.000054735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085296 RMS 0.000036873 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.07D-06 DEPred=-1.09D-06 R= 1.89D+00 SS= 1.41D+00 RLast= 6.42D-03 DXNew= 7.1006D-01 1.9273D-02 Trust test= 1.89D+00 RLast= 6.42D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05414 0.07433 0.09000 0.10628 Eigenvalues --- 0.13604 0.13711 0.13743 0.13772 0.15131 Eigenvalues --- 0.15260 0.16048 0.16642 0.16823 0.24659 Eigenvalues --- 0.25222 0.25433 0.25501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.44379426D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20284 -1.81131 0.90735 -0.29888 Iteration 1 RMS(Cart)= 0.00069492 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69899 -0.00004 -0.00107 0.00008 -0.00099 4.69799 R2 4.69185 -0.00004 -0.00042 -0.00023 -0.00065 4.69120 R3 4.30007 0.00003 0.00027 0.00002 0.00029 4.30036 R4 4.35354 -0.00001 -0.00029 -0.00009 -0.00038 4.35316 R5 4.34702 0.00007 0.00087 0.00019 0.00106 4.34807 R6 3.95723 0.00005 0.00054 -0.00014 0.00040 3.95763 R7 3.95502 0.00002 0.00017 -0.00010 0.00007 3.95509 R8 3.95498 0.00001 0.00014 -0.00012 0.00002 3.95500 A1 1.47901 -0.00002 0.00017 -0.00009 0.00008 1.47909 A2 1.62902 -0.00005 -0.00029 -0.00016 -0.00045 1.62858 A3 1.93277 0.00002 0.00020 -0.00001 0.00020 1.93297 A4 1.58603 0.00004 0.00027 0.00012 0.00038 1.58641 A5 1.91808 0.00005 0.00093 -0.00003 0.00090 1.91898 A6 1.92088 0.00000 -0.00020 0.00014 -0.00005 1.92083 A7 2.12176 -0.00009 -0.00115 -0.00021 -0.00137 2.12039 A8 1.90962 0.00002 0.00037 0.00008 0.00045 1.91006 A9 1.58911 0.00003 -0.00014 0.00013 -0.00001 1.58910 A10 1.92377 0.00000 -0.00003 -0.00008 -0.00011 1.92366 A11 1.92332 0.00000 0.00009 -0.00004 0.00005 1.92337 A12 1.91523 -0.00005 -0.00074 -0.00002 -0.00076 1.91446 A13 1.91445 -0.00004 -0.00058 0.00002 -0.00056 1.91389 A14 2.12358 0.00006 0.00104 0.00003 0.00106 2.12464 D1 -1.95249 -0.00002 -0.00014 -0.00006 -0.00020 -1.95270 D2 0.00006 0.00000 -0.00021 0.00014 -0.00007 -0.00001 D3 1.93809 0.00004 0.00044 0.00026 0.00070 1.93879 D4 -0.00006 0.00000 0.00021 -0.00014 0.00007 0.00001 D5 -1.94627 0.00005 0.00107 -0.00015 0.00091 -1.94535 D6 1.94524 -0.00003 -0.00046 -0.00008 -0.00054 1.94470 D7 -0.00007 0.00000 0.00023 -0.00015 0.00007 0.00001 D8 1.96333 0.00004 0.00052 -0.00009 0.00043 1.96376 D9 -1.94586 -0.00007 -0.00093 -0.00018 -0.00111 -1.94697 D10 0.00007 0.00000 -0.00022 0.00015 -0.00007 -0.00001 D11 1.95406 -0.00001 -0.00043 0.00011 -0.00032 1.95374 D12 -1.95332 -0.00001 -0.00018 0.00014 -0.00003 -1.95336 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001908 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.777209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.402500 0.233590 1.619263 2 35 0 2.822848 -1.152594 -0.125351 3 17 0 -0.311741 0.064304 -1.790877 4 17 0 1.850033 2.529500 -0.323506 5 17 0 -3.382006 1.315311 -0.402280 6 17 0 -2.564272 -2.242843 -0.204238 7 13 0 1.279839 0.518840 -0.188754 8 13 0 -1.982963 -0.232573 -0.237485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920211 0.000000 3 Cl 3.415545 3.752395 0.000000 4 Cl 3.757587 3.813588 3.592164 0.000000 5 Cl 3.759549 6.683372 3.594404 5.371657 0.000000 6 Cl 3.759140 5.496902 3.593639 6.501967 3.656278 7 Al 2.486072 2.275652 2.303591 2.094286 4.734211 8 Al 2.482476 4.894368 2.300901 4.725284 2.092945 6 7 8 6 Cl 0.000000 7 Al 4.733320 0.000000 8 Al 2.092896 3.348563 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 35 0 -0.409459 0.241910 1.614372 2 35 0 2.822190 -1.145097 -0.117884 3 17 0 -0.313050 0.054544 -1.794667 4 17 0 1.839978 2.533295 -0.337305 5 17 0 -3.388717 1.304872 -0.417460 6 17 0 -2.561912 -2.249992 -0.199053 7 13 0 1.274879 0.521887 -0.192606 8 13 0 -1.985853 -0.238399 -0.242229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550326 0.2691361 0.2381359 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8071941265 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109945 A.U. after 6 cycles Convg = 0.8360D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 -0.000004067 -0.000002289 0.000017375 2 35 0.000013251 0.000001345 -0.000002641 3 17 0.000013870 0.000010570 -0.000016191 4 17 0.000002449 -0.000007955 0.000006289 5 17 0.000003229 -0.000003592 0.000005774 6 17 0.000003078 0.000005545 -0.000003793 7 13 -0.000025947 0.000003544 -0.000022631 8 13 -0.000005862 -0.000007168 0.000015818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025947 RMS 0.000010856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016712 RMS 0.000008559 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.69D-07 DEPred=-1.78D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.38D-03 DXMaxT set to 4.22D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.04872 0.06538 0.08907 0.10466 Eigenvalues --- 0.12601 0.13698 0.13741 0.13818 0.14699 Eigenvalues --- 0.15063 0.15895 0.16282 0.16747 0.22851 Eigenvalues --- 0.25389 0.25500 0.25641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.74843376D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.56660 -1.15346 0.87430 -0.42639 0.13896 Iteration 1 RMS(Cart)= 0.00011885 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69799 0.00001 0.00000 0.00012 0.00012 4.69811 R2 4.69120 0.00000 -0.00012 0.00010 -0.00003 4.69117 R3 4.30036 0.00001 -0.00001 0.00012 0.00011 4.30047 R4 4.35316 -0.00001 -0.00006 -0.00008 -0.00014 4.35302 R5 4.34807 0.00002 0.00018 0.00006 0.00024 4.34831 R6 3.95763 -0.00001 -0.00004 0.00001 -0.00004 3.95759 R7 3.95509 0.00000 -0.00004 0.00001 -0.00003 3.95506 R8 3.95500 -0.00001 -0.00005 0.00000 -0.00005 3.95495 A1 1.47909 -0.00001 -0.00005 -0.00004 -0.00010 1.47899 A2 1.62858 -0.00002 -0.00012 0.00000 -0.00011 1.62846 A3 1.93297 0.00000 0.00001 -0.00002 -0.00001 1.93296 A4 1.58641 0.00002 0.00010 0.00003 0.00013 1.58654 A5 1.91898 -0.00001 0.00005 -0.00004 0.00001 1.91899 A6 1.92083 0.00001 0.00006 0.00007 0.00013 1.92096 A7 2.12039 -0.00001 -0.00020 -0.00005 -0.00025 2.12014 A8 1.91006 0.00000 0.00006 0.00003 0.00009 1.91016 A9 1.58910 0.00001 0.00007 0.00001 0.00008 1.58918 A10 1.92366 0.00000 -0.00004 0.00000 -0.00004 1.92362 A11 1.92337 0.00000 -0.00001 0.00002 0.00001 1.92338 A12 1.91446 -0.00001 -0.00007 -0.00003 -0.00009 1.91437 A13 1.91389 0.00000 -0.00004 -0.00001 -0.00005 1.91384 A14 2.12464 0.00000 0.00007 0.00001 0.00008 2.12472 D1 -1.95270 -0.00002 -0.00004 -0.00011 -0.00016 -1.95285 D2 -0.00001 0.00000 0.00007 -0.00003 0.00004 0.00003 D3 1.93879 0.00001 0.00018 0.00001 0.00019 1.93899 D4 0.00001 0.00000 -0.00007 0.00003 -0.00004 -0.00003 D5 -1.94535 0.00000 -0.00002 0.00005 0.00003 -1.94532 D6 1.94470 0.00000 -0.00008 0.00002 -0.00006 1.94464 D7 0.00001 0.00000 -0.00007 0.00003 -0.00004 -0.00004 D8 1.96376 0.00000 -0.00001 0.00003 0.00002 1.96378 D9 -1.94697 0.00000 -0.00017 0.00005 -0.00012 -1.94709 D10 -0.00001 0.00000 0.00007 -0.00003 0.00004 0.00004 D11 1.95374 0.00000 0.00005 -0.00003 0.00002 1.95376 D12 -1.95336 0.00000 0.00006 -0.00005 0.00001 -1.95335 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-8.563290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4861 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4825 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2757 -DE/DX = 0.0 ! ! R4 R(3,7) 2.3036 -DE/DX = 0.0 ! ! R5 R(3,8) 2.3009 -DE/DX = 0.0 ! ! R6 R(4,7) 2.0943 -DE/DX = 0.0 ! ! R7 R(5,8) 2.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 2.0929 -DE/DX = 0.0 ! ! A1 A(7,1,8) 84.7456 -DE/DX = 0.0 ! ! A2 A(7,3,8) 93.3107 -DE/DX = 0.0 ! ! A3 A(1,7,2) 110.7508 -DE/DX = 0.0 ! ! A4 A(1,7,3) 90.8948 -DE/DX = 0.0 ! ! A5 A(1,7,4) 109.9496 -DE/DX = 0.0 ! ! A6 A(2,7,3) 110.0552 -DE/DX = 0.0 ! ! A7 A(2,7,4) 121.4895 -DE/DX = 0.0 ! ! A8 A(3,7,4) 109.4386 -DE/DX = 0.0 ! ! A9 A(1,8,3) 91.0489 -DE/DX = 0.0 ! ! A10 A(1,8,5) 110.2175 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.2012 -DE/DX = 0.0 ! ! A12 A(3,8,5) 109.6905 -DE/DX = 0.0 ! ! A13 A(3,8,6) 109.6576 -DE/DX = 0.0 ! ! A14 A(5,8,6) 121.7328 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) -111.8812 -DE/DX = 0.0 ! ! D2 D(8,1,7,3) -0.0004 -DE/DX = 0.0 ! ! D3 D(8,1,7,4) 111.0847 -DE/DX = 0.0 ! ! D4 D(7,1,8,3) 0.0004 -DE/DX = 0.0 ! ! D5 D(7,1,8,5) -111.4605 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 111.423 -DE/DX = 0.0 ! ! D7 D(8,3,7,1) 0.0004 -DE/DX = 0.0 ! ! D8 D(8,3,7,2) 112.5153 -DE/DX = 0.0 ! ! D9 D(8,3,7,4) -111.5533 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) -0.0004 -DE/DX = 0.0 ! ! D11 D(7,3,8,5) 111.9412 -DE/DX = 0.0 ! ! D12 D(7,3,8,6) -111.9191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.402500 0.233590 1.619263 2 35 0 2.822848 -1.152594 -0.125351 3 17 0 -0.311741 0.064304 -1.790877 4 17 0 1.850033 2.529500 -0.323506 5 17 0 -3.382006 1.315311 -0.402280 6 17 0 -2.564272 -2.242843 -0.204238 7 13 0 1.279839 0.518840 -0.188754 8 13 0 -1.982963 -0.232573 -0.237485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920211 0.000000 3 Cl 3.415545 3.752395 0.000000 4 Cl 3.757587 3.813588 3.592164 0.000000 5 Cl 3.759549 6.683372 3.594404 5.371657 0.000000 6 Cl 3.759140 5.496902 3.593639 6.501967 3.656278 7 Al 2.486072 2.275652 2.303591 2.094286 4.734211 8 Al 2.482476 4.894368 2.300901 4.725284 2.092945 6 7 8 6 Cl 0.000000 7 Al 4.733320 0.000000 8 Al 2.092896 3.348563 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 35 0 -0.409459 0.241910 1.614372 2 35 0 2.822190 -1.145097 -0.117884 3 17 0 -0.313050 0.054544 -1.794667 4 17 0 1.839978 2.533295 -0.337305 5 17 0 -3.388717 1.304872 -0.417460 6 17 0 -2.561912 -2.249992 -0.199053 7 13 0 1.274879 0.521887 -0.192606 8 13 0 -1.985853 -0.238399 -0.242229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550326 0.2691361 0.2381359 ********************************************************************** 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 -- -101.59193-101.53750-101.53707-101.53699 -56.16139 Alpha occ. eigenvalues -- -56.16105 -9.52761 -9.47127 -9.47084 -9.47077 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23041 -7.22622 -7.22601 -7.22579 -7.22572 Alpha occ. eigenvalues -- -7.22559 -7.22552 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80231 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90101 -0.84316 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77972 -0.50590 -0.49654 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39825 -0.39196 -0.38527 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06710 -0.05430 -0.03100 0.01312 0.01846 Alpha virt. eigenvalues -- 0.02906 0.02976 0.04920 0.08646 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15641 0.17581 0.18227 Alpha virt. eigenvalues -- 0.20597 0.29668 0.32481 0.33239 0.33572 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36736 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43017 0.43556 0.44024 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49451 0.50941 0.51697 0.53549 0.53895 Alpha virt. eigenvalues -- 0.56052 0.57062 0.58871 0.59656 0.60948 Alpha virt. eigenvalues -- 0.61461 0.62795 0.64018 0.64565 0.65289 Alpha virt. eigenvalues -- 0.66666 0.68790 0.74486 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83895 0.85055 0.85180 0.85417 0.85526 Alpha virt. eigenvalues -- 0.85963 0.87230 0.91801 0.92487 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97551 1.00935 1.05253 1.09476 Alpha virt. eigenvalues -- 1.23101 1.24789 1.27600 19.27185 19.58437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.802707 -0.017966 -0.048862 -0.017836 -0.017780 -0.017878 2 Br -0.017966 6.761957 -0.018354 -0.017206 -0.000002 0.000021 3 Cl -0.048862 -0.018354 16.897008 -0.018473 -0.018339 -0.018465 4 Cl -0.017836 -0.017206 -0.018473 16.829394 0.000043 -0.000002 5 Cl -0.017780 -0.000002 -0.018339 0.000043 16.823023 -0.017306 6 Cl -0.017878 0.000021 -0.018465 -0.000002 -0.017306 16.822881 7 Al 0.216910 0.443717 0.191300 0.413493 -0.004089 -0.004019 8 Al 0.220191 -0.002380 0.196689 -0.004823 0.418384 0.417753 7 8 1 Br 0.216910 0.220191 2 Br 0.443717 -0.002380 3 Cl 0.191300 0.196689 4 Cl 0.413493 -0.004823 5 Cl -0.004089 0.418384 6 Cl -0.004019 0.417753 7 Al 11.308379 -0.041146 8 Al -0.041146 11.287500 Mulliken atomic charges: 1 1 Br -0.119488 2 Br -0.149787 3 Cl -0.162505 4 Cl -0.184590 5 Cl -0.183934 6 Cl -0.182985 7 Al 0.475456 8 Al 0.507832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.119488 2 Br -0.149787 3 Cl -0.162505 4 Cl -0.184590 5 Cl -0.183934 6 Cl -0.182985 7 Al 0.475456 8 Al 0.507832 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3152.6577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1127 Y= 0.0672 Z= -0.0426 Tot= 0.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2239 YY= -114.3303 ZZ= -103.5592 XY= -0.2080 XZ= -0.3008 YZ= 0.5664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8528 YY= -2.9592 ZZ= 7.8119 XY= -0.2080 XZ= -0.3008 YZ= 0.5664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4036 YYY= -34.6255 ZZZ= 48.6275 XYY= 30.2223 XXY= -11.2621 XXZ= 21.1814 XZZ= 26.3913 YZZ= -10.2266 YYZ= 19.2154 XYZ= 0.1755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5404 YYYY= -1300.7390 ZZZZ= -635.5737 XXXY= -117.5506 XXXZ= -41.7114 YYYX= -138.8067 YYYZ= 17.5473 ZZZX= -32.4206 ZZZY= 18.7564 XXYY= -733.9903 XXZZ= -583.4539 YYZZ= -327.3819 XXYZ= 8.2458 YYXZ= -10.7678 ZZXY= -33.8599 N-N= 7.908071941265D+02 E-N=-7.165670147220D+03 KE= 2.329887474551D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Isomer 4 Opt imisation\\0,1\Br,-0.402499808,0.2335903807,1.6192625117\Br,2.82284822 64,-1.1525937883,-0.1253510256\Cl,-0.3117413286,0.0643040098,-1.790877 4247\Cl,1.8500334421,2.5295003524,-0.3235064412\Cl,-3.3820057745,1.315 3106102,-0.4022804775\Cl,-2.5642718353,-2.2428430563,-0.204238352\Al,1 .2798385343,0.5188400989,-0.1887537652\Al,-1.9829634564,-0.2325726074, -0.2374850255\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4110995\RMS D=8.360e-09\RMSF=1.086e-05\Dipole=-0.0443098,0.0266375,-0.0165698\Quad rupole=-3.6093692,-2.2035655,5.8129347,-0.1491359,-0.2090611,0.3788194 \PG=C01 [X(Al2Br2Cl4)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 5 minutes 53.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:45:53 2013.