Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- AlCl2Br optimisation gen no1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73999 0.42706 0.00023 Al -1.74049 0.42717 -0.00008 Br 2.95092 -1.51837 -0.00013 Br -2.95076 -1.51863 -0.00043 Cl 2.63514 2.40196 0.00007 Cl -2.63527 2.40217 0.00088 Cl 0.00006 0.39639 1.63742 Cl 0.00012 0.3989 -1.63733 Add virtual bond connecting atoms Cl7 and Al1 Dist= 4.52D+00. Add virtual bond connecting atoms Cl8 and Al1 Dist= 4.52D+00. Add virtual bond connecting atoms Cl7 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl8 and Al2 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2915 estimate D2E/DX2 ! ! R2 R(1,5) 2.1683 estimate D2E/DX2 ! ! R3 R(1,7) 2.3893 estimate D2E/DX2 ! ! R4 R(1,8) 2.3895 estimate D2E/DX2 ! ! R5 R(2,4) 2.2915 estimate D2E/DX2 ! ! R6 R(2,6) 2.1682 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.3898 estimate D2E/DX2 ! ! A1 A(3,1,5) 123.7166 estimate D2E/DX2 ! ! A2 A(3,1,7) 111.9645 estimate D2E/DX2 ! ! A3 A(3,1,8) 112.004 estimate D2E/DX2 ! ! A4 A(5,1,7) 108.2024 estimate D2E/DX2 ! ! A5 A(5,1,8) 108.1368 estimate D2E/DX2 ! ! A6 A(7,1,8) 86.5143 estimate D2E/DX2 ! ! A7 A(4,2,6) 123.746 estimate D2E/DX2 ! ! A8 A(4,2,7) 111.9511 estimate D2E/DX2 ! ! A9 A(4,2,8) 111.9957 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1777 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1589 estimate D2E/DX2 ! ! A12 A(7,2,8) 86.4918 estimate D2E/DX2 ! ! A13 A(1,7,2) 93.4797 estimate D2E/DX2 ! ! A14 A(1,8,2) 93.4794 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -113.7604 estimate D2E/DX2 ! ! D2 D(5,1,7,2) 106.5388 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -1.4157 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 113.7217 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -106.6051 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 1.4158 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 113.7407 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -106.5539 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 1.4155 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -113.6966 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 106.573 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -1.4154 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 1.739989 0.427056 0.000225 2 13 0 -1.740494 0.427170 -0.000084 3 35 0 2.950921 -1.518368 -0.000126 4 35 0 -2.950761 -1.518631 -0.000430 5 17 0 2.635143 2.401956 0.000068 6 17 0 -2.635265 2.402167 0.000883 7 17 0 0.000055 0.396392 1.637420 8 17 0 0.000123 0.398899 -1.637333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480483 0.000000 3 Br 2.291513 5.078828 0.000000 4 Br 5.078271 2.291482 5.901682 0.000000 5 Cl 2.168301 4.800623 3.933021 6.824465 0.000000 6 Cl 4.800407 2.168232 6.824666 3.933471 5.270408 7 Cl 2.389292 2.389953 3.880138 3.880358 3.694171 8 Cl 2.389461 2.389797 3.881181 3.881248 3.692783 6 7 8 6 Cl 0.000000 7 Cl 3.694090 0.000000 8 Cl 3.693522 3.274754 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 1.739989 0.427056 0.000225 2 13 0 -1.740494 0.427170 -0.000084 3 35 0 2.950921 -1.518368 -0.000126 4 35 0 -2.950761 -1.518631 -0.000430 5 17 0 2.635143 2.401956 0.000068 6 17 0 -2.635265 2.402167 0.000883 7 17 0 0.000055 0.396392 1.637420 8 17 0 0.000123 0.398899 -1.637333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185219 0.2285798 0.1798118 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 800.1542152116 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= 694 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.34D-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=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) = -2352.40721753 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0099 ********************************************************************** 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 -- -101.58478-101.58476-101.53683-101.53675 -56.17718 Alpha occ. eigenvalues -- -56.17710 -9.51867 -9.51862 -9.46922 -9.46914 Alpha occ. eigenvalues -- -7.27713 -7.27711 -7.27563 -7.27562 -7.27248 Alpha occ. eigenvalues -- -7.27245 -7.22925 -7.22917 -7.22415 -7.22407 Alpha occ. eigenvalues -- -7.22392 -7.22384 -4.26133 -4.26125 -2.81569 Alpha occ. eigenvalues -- -2.81561 -2.81452 -2.81445 -2.81278 -2.81270 Alpha occ. eigenvalues -- -0.89207 -0.87200 -0.82882 -0.82765 -0.78592 Alpha occ. eigenvalues -- -0.78533 -0.50161 -0.49123 -0.44822 -0.42598 Alpha occ. eigenvalues -- -0.41856 -0.40650 -0.39525 -0.38967 -0.38848 Alpha occ. eigenvalues -- -0.37366 -0.34928 -0.34758 -0.34524 -0.34507 Alpha occ. eigenvalues -- -0.32869 -0.32832 -0.32571 -0.32414 Alpha virt. eigenvalues -- -0.08854 -0.07125 -0.04763 0.00071 0.00837 Alpha virt. eigenvalues -- 0.01226 0.03108 0.04136 0.08115 0.12119 Alpha virt. eigenvalues -- 0.12614 0.14558 0.15111 0.17014 0.17722 Alpha virt. eigenvalues -- 0.19107 0.29631 0.32543 0.33784 0.34365 Alpha virt. eigenvalues -- 0.34385 0.35967 0.37340 0.37666 0.39316 Alpha virt. eigenvalues -- 0.42378 0.42497 0.45377 0.48165 0.48216 Alpha virt. eigenvalues -- 0.50389 0.50412 0.51389 0.53176 0.53293 Alpha virt. eigenvalues -- 0.53394 0.54586 0.57857 0.58708 0.60045 Alpha virt. eigenvalues -- 0.60748 0.60879 0.62170 0.63091 0.63625 Alpha virt. eigenvalues -- 0.65622 0.68662 0.75927 0.80813 0.81014 Alpha virt. eigenvalues -- 0.82425 0.84614 0.84748 0.85363 0.85860 Alpha virt. eigenvalues -- 0.85883 0.86048 0.87775 0.92968 0.93099 Alpha virt. eigenvalues -- 0.94975 0.95672 1.02079 1.03476 1.05891 Alpha virt. eigenvalues -- 1.09793 1.20994 1.21546 19.08829 19.38833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234852 -0.029613 0.435094 -0.002053 0.390198 -0.002963 2 Al -0.029613 11.234824 -0.002054 0.435083 -0.002963 0.390210 3 Br 0.435094 -0.002054 6.750867 0.000005 -0.013569 -0.000001 4 Br -0.002053 0.435083 0.000005 6.750740 -0.000001 -0.013552 5 Cl 0.390198 -0.002963 -0.013569 -0.000001 16.882625 0.000017 6 Cl -0.002963 0.390210 -0.000001 -0.013552 0.000017 16.882425 7 Cl 0.180805 0.180626 -0.014118 -0.014111 -0.015677 -0.015679 8 Cl 0.180728 0.180701 -0.014081 -0.014081 -0.015727 -0.015701 7 8 1 Al 0.180805 0.180728 2 Al 0.180626 0.180701 3 Br -0.014118 -0.014081 4 Br -0.014111 -0.014081 5 Cl -0.015677 -0.015727 6 Cl -0.015679 -0.015701 7 Cl 16.992169 -0.047864 8 Cl -0.047864 16.992181 Mulliken charges: 1 1 Al 0.612952 2 Al 0.613187 3 Br -0.142142 4 Br -0.142031 5 Cl -0.224903 6 Cl -0.224757 7 Cl -0.246151 8 Cl -0.246155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.612952 2 Al 0.613187 3 Br -0.142142 4 Br -0.142031 5 Cl -0.224903 6 Cl -0.224757 7 Cl -0.246151 8 Cl -0.246155 Electronic spatial extent (au): = 2987.1256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0061 Y= -0.7099 Z= -0.0002 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.5395 YY= -115.9611 ZZ= -104.7167 XY= -0.0032 XZ= 0.0033 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4671 YY= -3.8887 ZZ= 7.3557 XY= -0.0032 XZ= 0.0033 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0438 YYY= -121.2031 ZZZ= -0.0181 XYY= -0.0156 XXY= -42.7111 XXZ= -0.0082 XZZ= -0.0033 YZZ= -34.1474 YYZ= -0.0095 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3372.8062 YYYY= -1500.3550 ZZZZ= -539.3835 XXXY= 0.0007 XXXZ= 0.0409 YYYX= 0.0032 YYYZ= 0.0251 ZZZX= 0.0305 ZZZY= 0.0146 XXYY= -831.0647 XXZZ= -617.6798 YYZZ= -345.0323 XXYZ= -0.0118 YYXZ= 0.0084 ZZXY= 0.0034 N-N= 8.001542152116D+02 E-N=-7.183514996767D+03 KE= 2.329426408801D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. 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 -0.009634300 0.015981459 -0.000010796 2 13 0.009708806 0.015967967 0.000015210 3 35 -0.003569837 0.005767629 -0.000004577 4 35 0.003562169 0.005777806 -0.000007368 5 17 -0.007912945 -0.020602141 0.000015668 6 17 0.007904604 -0.020607223 -0.000007387 7 17 -0.000022525 -0.001115111 -0.012091643 8 17 -0.000035972 -0.001170384 0.012090893 ------------------------------------------------------------------- Cartesian Forces: Max 0.020607223 RMS 0.009261843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022032709 RMS 0.007264905 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 --- 0.00231 0.10953 0.11011 0.11012 0.11817 Eigenvalues --- 0.11824 0.12474 0.12483 0.12644 0.12813 Eigenvalues --- 0.12826 0.13149 0.16353 0.17713 0.18078 Eigenvalues --- 0.20744 0.20748 0.25000 RFO step: Lambda=-1.03500029D-02 EMin= 2.31305421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05725374 RMS(Int)= 0.00029967 Iteration 2 RMS(Cart)= 0.00042766 RMS(Int)= 0.00005962 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33033 -0.00678 0.00000 -0.05631 -0.05631 4.27402 R2 4.09750 -0.02203 0.00000 -0.10116 -0.10116 3.99634 R3 4.51511 -0.01182 0.00000 -0.09187 -0.09187 4.42324 R4 4.51543 -0.01181 0.00000 -0.09186 -0.09186 4.42356 R5 4.33027 -0.00679 0.00000 -0.05634 -0.05634 4.27393 R6 4.09736 -0.02203 0.00000 -0.10115 -0.10115 3.99622 R7 4.51636 -0.01185 0.00000 -0.09221 -0.09221 4.42415 R8 4.51606 -0.01186 0.00000 -0.09222 -0.09222 4.42384 A1 2.15926 -0.00123 0.00000 -0.01033 -0.01036 2.14890 A2 1.95415 -0.00192 0.00000 -0.00745 -0.00746 1.94669 A3 1.95484 -0.00193 0.00000 -0.00756 -0.00757 1.94727 A4 1.88849 0.00083 0.00000 0.00634 0.00623 1.89472 A5 1.88734 0.00086 0.00000 0.00664 0.00653 1.89387 A6 1.50996 0.00568 0.00000 0.02396 0.02393 1.53389 A7 2.15977 -0.00124 0.00000 -0.01043 -0.01046 2.14932 A8 1.95391 -0.00191 0.00000 -0.00737 -0.00738 1.94653 A9 1.95469 -0.00193 0.00000 -0.00755 -0.00757 1.94713 A10 1.88806 0.00084 0.00000 0.00645 0.00634 1.89440 A11 1.88773 0.00085 0.00000 0.00651 0.00639 1.89412 A12 1.50957 0.00569 0.00000 0.02409 0.02406 1.53363 A13 1.63153 -0.00570 0.00000 -0.02403 -0.02400 1.60753 A14 1.63152 -0.00570 0.00000 -0.02403 -0.02400 1.60753 D1 -1.98549 -0.00089 0.00000 -0.00080 -0.00080 -1.98629 D2 1.85945 0.00195 0.00000 0.01519 0.01527 1.87472 D3 -0.02471 -0.00085 0.00000 0.00011 0.00002 -0.02469 D4 1.98482 0.00091 0.00000 0.00093 0.00092 1.98574 D5 -1.86061 -0.00190 0.00000 -0.01486 -0.01494 -1.87555 D6 0.02471 0.00085 0.00000 -0.00011 -0.00002 0.02469 D7 1.98515 0.00090 0.00000 0.00087 0.00086 1.98601 D8 -1.85972 -0.00193 0.00000 -0.01508 -0.01516 -1.87488 D9 0.02471 0.00085 0.00000 -0.00011 -0.00002 0.02469 D10 -1.98438 -0.00093 0.00000 -0.00107 -0.00106 -1.98544 D11 1.86005 0.00193 0.00000 0.01501 0.01510 1.87515 D12 -0.02470 -0.00084 0.00000 0.00011 0.00002 -0.02468 Item Value Threshold Converged? Maximum Force 0.022033 0.000450 NO RMS Force 0.007265 0.000300 NO Maximum Displacement 0.148592 0.001800 NO RMS Displacement 0.057166 0.001200 NO Predicted change in Energy=-5.510122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685205 0.437273 0.000165 2 13 0 -1.685597 0.437339 -0.000033 3 35 0 2.872290 -1.487873 -0.000222 4 35 0 -2.872146 -1.488079 -0.000444 5 17 0 2.586233 2.350490 0.000245 6 17 0 -2.586316 2.350631 0.000827 7 17 0 0.000042 0.407344 1.624387 8 17 0 0.000000 0.409516 -1.624301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370802 0.000000 3 Br 2.261716 4.947805 0.000000 4 Br 4.947366 2.261666 5.744435 0.000000 5 Cl 2.114770 4.680671 3.849008 6.672969 0.000000 6 Cl 4.680474 2.114707 6.673117 3.849338 5.172550 7 Cl 2.340677 2.341157 3.805392 3.805544 3.619674 8 Cl 2.340849 2.340995 3.806279 3.806179 3.618719 6 7 8 6 Cl 0.000000 7 Cl 3.619608 0.000000 8 Cl 3.619117 3.248689 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 1.685210 0.431069 0.000176 2 13 0 -1.685592 0.431137 -0.000021 3 35 0 2.872293 -1.494078 -0.000211 4 35 0 -2.872142 -1.494281 -0.000432 5 17 0 2.586239 2.344286 0.000256 6 17 0 -2.586310 2.344430 0.000839 7 17 0 0.000047 0.401141 1.624399 8 17 0 0.000005 0.403313 -1.624289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5368140 0.2397761 0.1885677 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 816.9405084170 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 698 LenP2D= 4194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000002 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) = -2352.41442050 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. 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 -0.010215322 0.009566925 -0.000006985 2 13 0.010278901 0.009558194 0.000011002 3 35 0.001106353 -0.001733569 -0.000006758 4 35 -0.001115950 -0.001733081 -0.000007108 5 17 -0.001873257 -0.006713177 0.000010517 6 17 0.001864138 -0.006710772 0.000000373 7 17 -0.000023206 -0.001097605 -0.005123146 8 17 -0.000021657 -0.001136916 0.005122106 ------------------------------------------------------------------- Cartesian Forces: Max 0.010278901 RMS 0.004802076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006871494 RMS 0.003072249 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= -7.20D-03 DEPred=-5.51D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6203D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07762 0.10665 0.11011 0.11819 Eigenvalues --- 0.12457 0.12677 0.12830 0.12841 0.13081 Eigenvalues --- 0.13127 0.13182 0.15904 0.16922 0.17949 Eigenvalues --- 0.19926 0.20746 0.24833 RFO step: Lambda=-1.25894791D-03 EMin= 2.31274052D-03 Quartic linear search produced a step of 0.50165. Iteration 1 RMS(Cart)= 0.04025831 RMS(Int)= 0.00038220 Iteration 2 RMS(Cart)= 0.00038634 RMS(Int)= 0.00013089 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27402 0.00206 -0.02825 0.05540 0.02715 4.30117 R2 3.99634 -0.00687 -0.05075 -0.00523 -0.05598 3.94036 R3 4.42324 -0.00572 -0.04609 -0.02729 -0.07337 4.34987 R4 4.42356 -0.00572 -0.04608 -0.02735 -0.07344 4.35013 R5 4.27393 0.00206 -0.02826 0.05547 0.02721 4.30114 R6 3.99622 -0.00687 -0.05074 -0.00518 -0.05592 3.94029 R7 4.42415 -0.00575 -0.04626 -0.02758 -0.07384 4.35031 R8 4.42384 -0.00574 -0.04626 -0.02752 -0.07378 4.35006 A1 2.14890 -0.00111 -0.00520 -0.00871 -0.01395 2.13495 A2 1.94669 -0.00144 -0.00374 -0.00600 -0.00975 1.93694 A3 1.94727 -0.00146 -0.00380 -0.00616 -0.00997 1.93730 A4 1.89472 0.00085 0.00312 0.00661 0.00948 1.90420 A5 1.89387 0.00088 0.00327 0.00682 0.00985 1.90372 A6 1.53389 0.00384 0.01200 0.01527 0.02720 1.56108 A7 2.14932 -0.00112 -0.00525 -0.00881 -0.01410 2.13521 A8 1.94653 -0.00143 -0.00370 -0.00597 -0.00969 1.93685 A9 1.94713 -0.00145 -0.00380 -0.00611 -0.00993 1.93720 A10 1.89440 0.00087 0.00318 0.00668 0.00960 1.90400 A11 1.89412 0.00087 0.00321 0.00676 0.00971 1.90383 A12 1.53363 0.00385 0.01207 0.01537 0.02737 1.56100 A13 1.60753 -0.00387 -0.01204 -0.01530 -0.02727 1.58026 A14 1.60753 -0.00387 -0.01204 -0.01530 -0.02727 1.58026 D1 -1.98629 -0.00059 -0.00040 0.00193 0.00154 -1.98475 D2 1.87472 0.00155 0.00766 0.01375 0.02159 1.89631 D3 -0.02469 -0.00076 0.00001 0.00081 0.00062 -0.02407 D4 1.98574 0.00061 0.00046 -0.00177 -0.00132 1.98442 D5 -1.87555 -0.00152 -0.00750 -0.01353 -0.02121 -1.89676 D6 0.02469 0.00076 -0.00001 -0.00081 -0.00062 0.02407 D7 1.98601 0.00060 0.00043 -0.00184 -0.00142 1.98459 D8 -1.87488 -0.00154 -0.00760 -0.01371 -0.02150 -1.89638 D9 0.02469 0.00076 -0.00001 -0.00081 -0.00062 0.02407 D10 -1.98544 -0.00062 -0.00053 0.00169 0.00117 -1.98426 D11 1.87515 0.00153 0.00757 0.01362 0.02139 1.89653 D12 -0.02468 -0.00076 0.00001 0.00081 0.00062 -0.02406 Item Value Threshold Converged? Maximum Force 0.006871 0.000450 NO RMS Force 0.003072 0.000300 NO Maximum Displacement 0.106731 0.001800 NO RMS Displacement 0.040218 0.001200 NO Predicted change in Energy=-1.800316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.635305 0.453732 0.000116 2 13 0 -1.635542 0.453744 0.000024 3 35 0 2.815810 -1.492280 -0.000383 4 35 0 -2.815718 -1.492446 -0.000478 5 17 0 2.563543 2.320874 0.000448 6 17 0 -2.563590 2.320940 0.000788 7 17 0 0.000001 0.425175 1.619832 8 17 0 -0.000097 0.426901 -1.619725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.270847 0.000000 3 Br 2.276083 4.858142 0.000000 4 Br 4.857902 2.276065 5.631528 0.000000 5 Cl 2.085149 4.595486 3.821489 6.593774 0.000000 6 Cl 4.595344 2.085113 6.593829 3.821712 5.127133 7 Cl 2.301850 2.302085 3.772335 3.772393 3.576007 8 Cl 2.301988 2.301953 3.772911 3.772741 3.575520 6 7 8 6 Cl 0.000000 7 Cl 3.575923 0.000000 8 Cl 3.575604 3.239558 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 1.635323 0.449279 0.000150 2 13 0 -1.635524 0.449320 0.000057 3 35 0 2.815810 -1.496744 -0.000350 4 35 0 -2.815718 -1.496859 -0.000444 5 17 0 2.563578 2.316412 0.000482 6 17 0 -2.563555 2.316525 0.000822 7 17 0 0.000019 0.420737 1.619865 8 17 0 -0.000079 0.422463 -1.619692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5407841 0.2478735 0.1938993 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 827.3071864976 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000003 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) = -2352.41608865 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 -0.003232949 -0.001992211 -0.000007133 2 13 0.003262065 -0.002000663 0.000006652 3 35 -0.000335696 0.000598523 -0.000004748 4 35 0.000329410 0.000600870 -0.000003793 5 17 0.002122804 0.002326919 0.000006291 6 17 -0.002130840 0.002330880 0.000003678 7 17 -0.000012739 -0.000922292 0.000649168 8 17 -0.000002055 -0.000942026 -0.000650115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262065 RMS 0.001478764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035682 RMS 0.001075096 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 1 2 3 DE= -1.67D-03 DEPred=-1.80D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6432D-01 Trust test= 9.27D-01 RLast= 1.88D-01 DXMaxT set to 5.64D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07877 0.10325 0.11011 0.11820 Eigenvalues --- 0.12443 0.12709 0.13086 0.13269 0.13279 Eigenvalues --- 0.13459 0.13465 0.15434 0.16544 0.17803 Eigenvalues --- 0.20746 0.22575 0.25513 RFO step: Lambda=-2.12822965D-04 EMin= 2.31204651D-03 Quartic linear search produced a step of 0.00702. Iteration 1 RMS(Cart)= 0.02705365 RMS(Int)= 0.00025822 Iteration 2 RMS(Cart)= 0.00027092 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30117 -0.00069 0.00019 -0.00700 -0.00681 4.29436 R2 3.94036 0.00303 -0.00039 0.01074 0.01035 3.95071 R3 4.34987 -0.00027 -0.00052 -0.00623 -0.00675 4.34312 R4 4.35013 -0.00028 -0.00052 -0.00631 -0.00682 4.34330 R5 4.30114 -0.00068 0.00019 -0.00699 -0.00680 4.29434 R6 3.94029 0.00304 -0.00039 0.01077 0.01038 3.95067 R7 4.35031 -0.00029 -0.00052 -0.00640 -0.00692 4.34339 R8 4.35006 -0.00028 -0.00052 -0.00633 -0.00685 4.34321 A1 2.13495 -0.00083 -0.00010 -0.00645 -0.00654 2.12841 A2 1.93694 -0.00078 -0.00007 -0.00430 -0.00436 1.93258 A3 1.93730 -0.00080 -0.00007 -0.00442 -0.00448 1.93282 A4 1.90420 0.00084 0.00007 0.00578 0.00582 1.91001 A5 1.90372 0.00085 0.00007 0.00592 0.00596 1.90968 A6 1.56108 0.00140 0.00019 0.00791 0.00804 1.56913 A7 2.13521 -0.00084 -0.00010 -0.00653 -0.00663 2.12859 A8 1.93685 -0.00078 -0.00007 -0.00428 -0.00434 1.93251 A9 1.93720 -0.00079 -0.00007 -0.00438 -0.00444 1.93276 A10 1.90400 0.00084 0.00007 0.00583 0.00587 1.90987 A11 1.90383 0.00085 0.00007 0.00589 0.00593 1.90976 A12 1.56100 0.00141 0.00019 0.00796 0.00809 1.56909 A13 1.58026 -0.00142 -0.00019 -0.00758 -0.00782 1.57245 A14 1.58026 -0.00142 -0.00019 -0.00757 -0.00782 1.57244 D1 -1.98475 -0.00019 0.00001 0.01715 0.01716 -1.96758 D2 1.89631 0.00093 0.00015 0.02485 0.02502 1.92133 D3 -0.02407 -0.00059 0.00000 0.01499 0.01496 -0.00910 D4 1.98442 0.00020 -0.00001 -0.01704 -0.01705 1.96736 D5 -1.89676 -0.00091 -0.00015 -0.02471 -0.02488 -1.92164 D6 0.02407 0.00059 0.00000 -0.01499 -0.01496 0.00910 D7 1.98459 0.00019 -0.00001 -0.01709 -0.01710 1.96749 D8 -1.89638 -0.00093 -0.00015 -0.02483 -0.02500 -1.92138 D9 0.02407 0.00059 0.00000 -0.01499 -0.01496 0.00910 D10 -1.98426 -0.00021 0.00001 0.01699 0.01701 -1.96726 D11 1.89653 0.00092 0.00015 0.02477 0.02495 1.92148 D12 -0.02406 -0.00059 0.00000 0.01499 0.01496 -0.00910 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.075303 0.001800 NO RMS Displacement 0.027143 0.001200 NO Predicted change in Energy=-1.074969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626430 0.456872 0.000105 2 13 0 -1.626607 0.456863 0.000047 3 35 0 2.775961 -1.503419 -0.000467 4 35 0 -2.775902 -1.503553 -0.000497 5 17 0 2.597056 2.308519 0.000516 6 17 0 -2.597117 2.308549 0.000781 7 17 0 -0.000015 0.445638 1.623876 8 17 0 -0.000095 0.447173 -1.623737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253037 0.000000 3 Br 2.272480 4.819265 0.000000 4 Br 4.819107 2.272468 5.551863 0.000000 5 Cl 2.090625 4.611720 3.816134 6.587911 0.000000 6 Cl 4.611623 2.090606 6.587950 3.816293 5.194174 7 Cl 2.298278 2.298423 3.760765 3.760782 3.584746 8 Cl 2.298378 2.298327 3.761157 3.761030 3.584410 6 7 8 6 Cl 0.000000 7 Cl 3.584664 0.000000 8 Cl 3.584453 3.247613 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 1.626453 0.455013 0.000055 2 13 0 -1.626584 0.455034 -0.000026 3 35 0 2.775966 -1.505289 -0.000051 4 35 0 -2.775897 -1.505372 -0.000120 5 17 0 2.597097 2.306651 0.000040 6 17 0 -2.597077 2.306729 0.000268 7 17 0 -0.000003 0.444173 1.623817 8 17 0 -0.000061 0.444950 -1.623796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387949 0.2507900 0.1955565 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 826.9441423075 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000002 0.000001 Ang= 0.01 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) = -2352.41623145 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.001409266 -0.000001685 -0.000005078 2 13 0.001425152 -0.000005266 0.000005737 3 35 0.000256113 -0.000341731 -0.000003466 4 35 -0.000260678 -0.000340400 -0.000003026 5 17 0.000953700 0.000842313 0.000004204 6 17 -0.000958970 0.000843403 0.000001924 7 17 -0.000006858 -0.000491573 0.000545178 8 17 0.000000807 -0.000505061 -0.000545473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425152 RMS 0.000602942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192196 RMS 0.000461915 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-04 DEPred=-1.07D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 9.4908D-01 2.2461D-01 Trust test= 1.33D+00 RLast= 7.49D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07127 0.10218 0.11011 0.11823 Eigenvalues --- 0.12515 0.12707 0.13089 0.13412 0.13414 Eigenvalues --- 0.13547 0.13548 0.14158 0.16328 0.17754 Eigenvalues --- 0.19491 0.20746 0.24039 RFO step: Lambda=-2.42410483D-05 EMin= 2.32315391D-03 Quartic linear search produced a step of 0.51823. Iteration 1 RMS(Cart)= 0.01162204 RMS(Int)= 0.00006440 Iteration 2 RMS(Cart)= 0.00007119 RMS(Int)= 0.00002141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29436 0.00042 -0.00353 0.00704 0.00352 4.29788 R2 3.95071 0.00119 0.00536 0.00145 0.00681 3.95752 R3 4.34312 0.00013 -0.00350 0.00187 -0.00162 4.34149 R4 4.34330 0.00012 -0.00354 0.00183 -0.00171 4.34159 R5 4.29434 0.00043 -0.00352 0.00705 0.00353 4.29787 R6 3.95067 0.00119 0.00538 0.00146 0.00684 3.95751 R7 4.34339 0.00012 -0.00359 0.00181 -0.00177 4.34162 R8 4.34321 0.00012 -0.00355 0.00185 -0.00170 4.34151 A1 2.12841 -0.00048 -0.00339 -0.00227 -0.00566 2.12275 A2 1.93258 -0.00033 -0.00226 -0.00094 -0.00319 1.92938 A3 1.93282 -0.00034 -0.00232 -0.00100 -0.00332 1.92949 A4 1.91001 0.00046 0.00302 0.00208 0.00506 1.91508 A5 1.90968 0.00048 0.00309 0.00216 0.00521 1.91490 A6 1.56913 0.00050 0.00417 0.00100 0.00513 1.57425 A7 2.12859 -0.00048 -0.00343 -0.00232 -0.00575 2.12284 A8 1.93251 -0.00033 -0.00225 -0.00092 -0.00317 1.92934 A9 1.93276 -0.00034 -0.00230 -0.00098 -0.00328 1.92947 A10 1.90987 0.00047 0.00304 0.00212 0.00512 1.91499 A11 1.90976 0.00047 0.00307 0.00214 0.00518 1.91494 A12 1.56909 0.00050 0.00419 0.00101 0.00516 1.57424 A13 1.57245 -0.00050 -0.00405 -0.00105 -0.00512 1.56732 A14 1.57244 -0.00050 -0.00405 -0.00105 -0.00512 1.56732 D1 -1.96758 -0.00010 0.00890 -0.00409 0.00481 -1.96278 D2 1.92133 0.00044 0.01297 -0.00196 0.01103 1.93237 D3 -0.00910 -0.00031 0.00775 -0.00491 0.00281 -0.00629 D4 1.96736 0.00011 -0.00884 0.00415 -0.00469 1.96268 D5 -1.92164 -0.00043 -0.01289 0.00203 -0.01089 -1.93253 D6 0.00910 0.00031 -0.00775 0.00491 -0.00281 0.00629 D7 1.96749 0.00010 -0.00886 0.00412 -0.00474 1.96275 D8 -1.92138 -0.00044 -0.01296 0.00197 -0.01102 -1.93240 D9 0.00910 0.00031 -0.00775 0.00491 -0.00281 0.00629 D10 -1.96726 -0.00011 0.00881 -0.00418 0.00464 -1.96262 D11 1.92148 0.00044 0.01293 -0.00199 0.01096 1.93244 D12 -0.00910 -0.00031 0.00775 -0.00491 0.00281 -0.00629 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.033092 0.001800 NO RMS Displacement 0.011663 0.001200 NO Predicted change in Energy=-3.094633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621662 0.459972 0.000093 2 13 0 -1.621780 0.459946 0.000076 3 35 0 2.761383 -1.508189 -0.000555 4 35 0 -2.761368 -1.508288 -0.000518 5 17 0 2.614546 2.303876 0.000590 6 17 0 -2.614629 2.303864 0.000772 7 17 0 -0.000021 0.452064 1.627426 8 17 0 -0.000082 0.453397 -1.627262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243442 0.000000 3 Br 2.274340 4.804755 0.000000 4 Br 4.804686 2.274337 5.522751 0.000000 5 Cl 2.094231 4.620231 3.814892 6.590376 0.000000 6 Cl 4.620184 2.094226 6.590391 3.814975 5.229175 7 Cl 2.297418 2.297484 3.757428 3.757423 3.593294 8 Cl 2.297473 2.297428 3.757617 3.757553 3.593113 6 7 8 6 Cl 0.000000 7 Cl 3.593236 0.000000 8 Cl 3.593130 3.254689 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 1.621692 0.459305 0.000039 2 13 0 -1.621749 0.459313 -0.000020 3 35 0 2.761392 -1.508869 -0.000028 4 35 0 -2.761359 -1.508909 -0.000062 5 17 0 2.614596 2.303198 0.000019 6 17 0 -2.614579 2.303242 0.000133 7 17 0 -0.000012 0.451882 1.627354 8 17 0 -0.000031 0.452278 -1.627335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376165 0.2515865 0.1960064 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 826.2245346628 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000001 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) = -2352.41626463 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000107831 0.000284007 -0.000003023 2 13 -0.000102862 0.000283181 0.000003530 3 35 0.000049924 -0.000025001 -0.000001513 4 35 -0.000052060 -0.000024014 -0.000001613 5 17 0.000075273 -0.000126921 0.000002240 6 17 -0.000077545 -0.000127468 0.000000652 7 17 -0.000002166 -0.000128366 0.000098961 8 17 0.000001605 -0.000135419 -0.000099235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284007 RMS 0.000109544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168272 RMS 0.000097481 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.32D-05 DEPred=-3.09D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 9.4908D-01 9.7240D-02 Trust test= 1.07D+00 RLast= 3.24D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.06945 0.10139 0.10999 0.11012 Eigenvalues --- 0.11824 0.12706 0.13079 0.13514 0.13515 Eigenvalues --- 0.13600 0.13601 0.13667 0.16287 0.17720 Eigenvalues --- 0.20224 0.20746 0.25377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.16473777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07988 -0.07988 Iteration 1 RMS(Cart)= 0.00135683 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29788 0.00005 0.00028 0.00005 0.00033 4.29821 R2 3.95752 -0.00008 0.00054 -0.00055 0.00000 3.95752 R3 4.34149 0.00012 -0.00013 0.00102 0.00089 4.34238 R4 4.34159 0.00012 -0.00014 0.00100 0.00086 4.34245 R5 4.29787 0.00005 0.00028 0.00005 0.00033 4.29821 R6 3.95751 -0.00008 0.00055 -0.00054 0.00000 3.95752 R7 4.34162 0.00012 -0.00014 0.00099 0.00085 4.34247 R8 4.34151 0.00012 -0.00014 0.00102 0.00088 4.34239 A1 2.12275 -0.00015 -0.00045 -0.00070 -0.00115 2.12160 A2 1.92938 -0.00003 -0.00026 -0.00016 -0.00041 1.92897 A3 1.92949 -0.00003 -0.00027 -0.00019 -0.00045 1.92904 A4 1.91508 0.00016 0.00040 0.00078 0.00118 1.91626 A5 1.91490 0.00017 0.00042 0.00082 0.00124 1.91613 A6 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A7 2.12284 -0.00016 -0.00046 -0.00072 -0.00118 2.12165 A8 1.92934 -0.00002 -0.00025 -0.00015 -0.00040 1.92894 A9 1.92947 -0.00003 -0.00026 -0.00018 -0.00044 1.92903 A10 1.91499 0.00017 0.00041 0.00080 0.00121 1.91619 A11 1.91494 0.00017 0.00041 0.00081 0.00122 1.91617 A12 1.57424 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A13 1.56732 0.00009 -0.00041 0.00044 0.00003 1.56735 A14 1.56732 0.00009 -0.00041 0.00044 0.00003 1.56735 D1 -1.96278 -0.00001 0.00038 -0.00164 -0.00126 -1.96404 D2 1.93237 0.00008 0.00088 -0.00124 -0.00035 1.93201 D3 -0.00629 -0.00008 0.00022 -0.00205 -0.00183 -0.00812 D4 1.96268 0.00001 -0.00037 0.00167 0.00130 1.96397 D5 -1.93253 -0.00008 -0.00087 0.00128 0.00041 -1.93213 D6 0.00629 0.00008 -0.00022 0.00205 0.00183 0.00812 D7 1.96275 0.00001 -0.00038 0.00165 0.00128 1.96402 D8 -1.93240 -0.00008 -0.00088 0.00124 0.00036 -1.93204 D9 0.00629 0.00008 -0.00022 0.00205 0.00183 0.00812 D10 -1.96262 -0.00001 0.00037 -0.00169 -0.00132 -1.96394 D11 1.93244 0.00008 0.00088 -0.00126 -0.00038 1.93206 D12 -0.00629 -0.00008 0.00022 -0.00205 -0.00183 -0.00812 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003193 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-1.103912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622017 0.460490 0.000086 2 13 0 -1.622117 0.460459 0.000088 3 35 0 2.763055 -1.507110 -0.000583 4 35 0 -2.763058 -1.507195 -0.000525 5 17 0 2.615867 2.303872 0.000619 6 17 0 -2.615961 2.303842 0.000770 7 17 0 -0.000017 0.450512 1.627722 8 17 0 -0.000074 0.451772 -1.627555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244134 0.000000 3 Br 2.274515 4.806357 0.000000 4 Br 4.806315 2.274513 5.526113 0.000000 5 Cl 2.094229 4.621545 3.813824 6.592197 0.000000 6 Cl 4.621516 2.094227 6.592206 3.813876 5.231828 7 Cl 2.297889 2.297934 3.757423 3.757419 3.595171 8 Cl 2.297928 2.297895 3.757545 3.757507 3.595048 6 7 8 6 Cl 0.000000 7 Cl 3.595132 0.000000 8 Cl 3.595062 3.255277 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 1.622050 0.459608 0.000030 2 13 0 -1.622085 0.459614 -0.000015 3 35 0 2.763066 -1.508004 -0.000019 4 35 0 -2.763047 -1.508028 -0.000041 5 17 0 2.615920 2.302980 0.000012 6 17 0 -2.615908 2.303008 0.000087 7 17 0 -0.000008 0.450148 1.627646 8 17 0 -0.000018 0.450409 -1.627632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379132 0.2513264 0.1958981 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 826.0413863863 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 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) = -2352.41626619 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000087078 0.000174712 -0.000002223 2 13 -0.000084156 0.000174358 0.000002469 3 35 0.000023627 -0.000005239 -0.000000922 4 35 -0.000024922 -0.000004596 -0.000001088 5 17 0.000003759 -0.000117019 0.000001543 6 17 -0.000005088 -0.000117520 0.000000395 7 17 -0.000001415 -0.000049981 -0.000028890 8 17 0.000001116 -0.000054715 0.000028716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174712 RMS 0.000068170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101218 RMS 0.000057404 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-1.10D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-03 DXNew= 9.4908D-01 1.7272D-02 Trust test= 1.41D+00 RLast= 5.76D-03 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.06302 0.08393 0.10135 0.11011 Eigenvalues --- 0.11824 0.12705 0.13078 0.13521 0.13522 Eigenvalues --- 0.13597 0.13599 0.13661 0.16202 0.17717 Eigenvalues --- 0.20537 0.20746 0.22870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.19452526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88357 -0.94045 0.05687 Iteration 1 RMS(Cart)= 0.00126214 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R2 3.95752 -0.00010 -0.00039 -0.00025 -0.00064 3.95688 R3 4.34238 0.00003 0.00088 -0.00037 0.00051 4.34289 R4 4.34245 0.00003 0.00086 -0.00038 0.00048 4.34293 R5 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R6 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95688 R7 4.34247 0.00003 0.00085 -0.00039 0.00047 4.34293 R8 4.34239 0.00003 0.00088 -0.00037 0.00051 4.34290 A1 2.12160 -0.00008 -0.00069 -0.00026 -0.00095 2.12065 A2 1.92897 0.00000 -0.00018 -0.00003 -0.00021 1.92876 A3 1.92904 0.00000 -0.00021 -0.00004 -0.00025 1.92879 A4 1.91626 0.00008 0.00075 0.00027 0.00103 1.91728 A5 1.91613 0.00009 0.00079 0.00030 0.00110 1.91723 A6 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57366 A7 2.12165 -0.00008 -0.00072 -0.00027 -0.00099 2.12067 A8 1.92894 0.00001 -0.00017 -0.00002 -0.00019 1.92875 A9 1.92903 0.00000 -0.00020 -0.00004 -0.00024 1.92879 A10 1.91619 0.00008 0.00077 0.00029 0.00106 1.91725 A11 1.91617 0.00008 0.00079 0.00029 0.00108 1.91725 A12 1.57421 -0.00010 -0.00033 -0.00022 -0.00054 1.57366 A13 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 A14 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 D1 -1.96404 0.00000 -0.00139 0.00132 -0.00006 -1.96410 D2 1.93201 0.00003 -0.00094 0.00146 0.00052 1.93253 D3 -0.00812 -0.00003 -0.00178 0.00119 -0.00059 -0.00871 D4 1.96397 0.00000 0.00141 -0.00131 0.00011 1.96408 D5 -1.93213 -0.00003 0.00098 -0.00143 -0.00045 -1.93258 D6 0.00812 0.00003 0.00178 -0.00119 0.00059 0.00871 D7 1.96402 0.00000 0.00140 -0.00132 0.00008 1.96410 D8 -1.93204 -0.00003 0.00095 -0.00146 -0.00051 -1.93255 D9 0.00812 0.00003 0.00178 -0.00119 0.00059 0.00871 D10 -1.96394 0.00000 -0.00143 0.00130 -0.00013 -1.96407 D11 1.93206 0.00003 -0.00096 0.00145 0.00049 1.93256 D12 -0.00812 -0.00003 -0.00178 0.00119 -0.00059 -0.00871 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004555 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-4.906607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622650 0.461049 0.000075 2 13 0 -1.622731 0.461014 0.000103 3 35 0 2.763575 -1.506770 -0.000614 4 35 0 -2.763596 -1.506838 -0.000534 5 17 0 2.618264 2.303097 0.000655 6 17 0 -2.618371 2.303047 0.000767 7 17 0 -0.000012 0.450434 1.627465 8 17 0 -0.000066 0.451607 -1.627294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245381 0.000000 3 Br 2.274648 4.807479 0.000000 4 Br 4.807467 2.274647 5.527171 0.000000 5 Cl 2.093893 4.623776 3.812637 6.593939 0.000000 6 Cl 4.623767 2.093892 6.593941 3.812653 5.236635 7 Cl 2.298160 2.298182 3.757486 3.757485 3.596421 8 Cl 2.298179 2.298162 3.757531 3.757520 3.596371 6 7 8 6 Cl 0.000000 7 Cl 3.596405 0.000000 8 Cl 3.596378 3.254759 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 1.622685 0.460118 0.000016 2 13 0 -1.622695 0.460120 -0.000009 3 35 0 2.763588 -1.507714 -0.000008 4 35 0 -2.763583 -1.507720 -0.000016 5 17 0 2.618320 2.302155 0.000004 6 17 0 -2.618315 2.302164 0.000033 7 17 0 -0.000002 0.450056 1.627383 8 17 0 -0.000005 0.450159 -1.627377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381740 0.2511526 0.1958181 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 825.9174993026 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-1384.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 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) = -2352.41626677 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000007554 0.000003773 -0.000001173 2 13 -0.000006649 0.000003749 0.000001144 3 35 0.000003096 0.000006783 -0.000000297 4 35 -0.000003490 0.000006940 -0.000000453 5 17 -0.000000225 -0.000013050 0.000000674 6 17 -0.000000167 -0.000013222 0.000000141 7 17 -0.000000651 0.000003454 -0.000047460 8 17 0.000000532 0.000001574 0.000047424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047460 RMS 0.000014593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039561 RMS 0.000016005 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.88D-07 DEPred=-4.91D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.48D-03 DXMaxT set to 5.64D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06152 0.08398 0.10137 0.11011 Eigenvalues --- 0.11824 0.12703 0.13079 0.13519 0.13521 Eigenvalues --- 0.13588 0.13589 0.13698 0.15825 0.17559 Eigenvalues --- 0.17721 0.20746 0.21137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.10753691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40547 -0.68968 0.28947 -0.00526 Iteration 1 RMS(Cart)= 0.00041861 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R2 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R3 4.34289 -0.00001 -0.00005 0.00000 -0.00006 4.34284 R4 4.34293 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 R5 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R6 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R7 4.34293 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 R8 4.34290 -0.00001 -0.00005 0.00000 -0.00006 4.34284 A1 2.12065 -0.00001 -0.00009 -0.00003 -0.00012 2.12053 A2 1.92876 0.00001 0.00002 0.00005 0.00006 1.92883 A3 1.92879 0.00001 0.00001 0.00004 0.00005 1.92884 A4 1.91728 0.00001 0.00011 0.00000 0.00011 1.91739 A5 1.91723 0.00001 0.00012 0.00001 0.00014 1.91736 A6 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A7 2.12067 -0.00001 -0.00010 -0.00004 -0.00013 2.12053 A8 1.92875 0.00001 0.00002 0.00005 0.00007 1.92882 A9 1.92879 0.00001 0.00001 0.00004 0.00005 1.92884 A10 1.91725 0.00001 0.00011 0.00001 0.00012 1.91738 A11 1.91725 0.00001 0.00012 0.00001 0.00013 1.91737 A12 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A13 1.56789 0.00004 0.00018 0.00009 0.00028 1.56817 A14 1.56789 0.00004 0.00018 0.00009 0.00028 1.56817 D1 -1.96410 0.00000 0.00036 -0.00006 0.00029 -1.96381 D2 1.93253 0.00000 0.00037 -0.00007 0.00030 1.93284 D3 -0.00871 0.00000 0.00030 -0.00005 0.00025 -0.00847 D4 1.96408 0.00000 -0.00035 0.00007 -0.00028 1.96380 D5 -1.93258 0.00000 -0.00036 0.00008 -0.00028 -1.93286 D6 0.00871 0.00000 -0.00030 0.00005 -0.00025 0.00847 D7 1.96410 0.00000 -0.00036 0.00006 -0.00029 1.96381 D8 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93284 D9 0.00871 0.00000 -0.00030 0.00005 -0.00025 0.00847 D10 -1.96407 0.00000 0.00035 -0.00007 0.00028 -1.96379 D11 1.93256 0.00000 0.00036 -0.00007 0.00029 1.93285 D12 -0.00871 0.00000 0.00030 -0.00005 0.00025 -0.00847 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.532265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0939 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0939 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2982 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.5043 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.51 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5113 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.8521 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8491 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1643 -DE/DX = 0.0 ! ! A7 A(4,2,6) 121.5052 -DE/DX = 0.0 ! ! A8 A(4,2,7) 110.5093 -DE/DX = 0.0 ! ! A9 A(4,2,8) 110.5115 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8506 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8501 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.1642 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8336 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8336 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -112.5347 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) 110.726 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.4992 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 112.5335 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -110.7287 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.4992 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 112.5347 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -110.7268 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.4992 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -112.5327 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 110.7273 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.4992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622650 0.461049 0.000075 2 13 0 -1.622731 0.461014 0.000103 3 35 0 2.763575 -1.506770 -0.000614 4 35 0 -2.763596 -1.506838 -0.000534 5 17 0 2.618264 2.303097 0.000655 6 17 0 -2.618371 2.303047 0.000767 7 17 0 -0.000012 0.450434 1.627465 8 17 0 -0.000066 0.451607 -1.627294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245381 0.000000 3 Br 2.274648 4.807479 0.000000 4 Br 4.807467 2.274647 5.527171 0.000000 5 Cl 2.093893 4.623776 3.812637 6.593939 0.000000 6 Cl 4.623767 2.093892 6.593941 3.812653 5.236635 7 Cl 2.298160 2.298182 3.757486 3.757485 3.596421 8 Cl 2.298179 2.298162 3.757531 3.757520 3.596371 6 7 8 6 Cl 0.000000 7 Cl 3.596405 0.000000 8 Cl 3.596378 3.254759 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 1.622685 0.460118 0.000016 2 13 0 -1.622695 0.460120 -0.000009 3 35 0 2.763588 -1.507714 -0.000008 4 35 0 -2.763583 -1.507720 -0.000016 5 17 0 2.618320 2.302155 0.000004 6 17 0 -2.618315 2.302164 0.000033 7 17 0 -0.000002 0.450056 1.627383 8 17 0 -0.000005 0.450159 -1.627377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381740 0.2511526 0.1958181 ********************************************************************** 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 -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11546 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290016 -0.043770 0.449385 -0.002331 0.420041 -0.004527 2 Al -0.043770 11.290015 -0.002331 0.449384 -0.004527 0.420041 3 Br 0.449385 -0.002331 6.755235 0.000005 -0.017279 -0.000003 4 Br -0.002331 0.449384 0.000005 6.755234 -0.000003 -0.017278 5 Cl 0.420041 -0.004527 -0.017279 -0.000003 16.823619 0.000022 6 Cl -0.004527 0.420041 -0.000003 -0.017278 0.000022 16.823618 7 Cl 0.199057 0.199048 -0.018076 -0.018076 -0.018412 -0.018413 8 Cl 0.199048 0.199056 -0.018074 -0.018075 -0.018414 -0.018414 7 8 1 Al 0.199057 0.199048 2 Al 0.199048 0.199056 3 Br -0.018076 -0.018074 4 Br -0.018076 -0.018075 5 Cl -0.018412 -0.018414 6 Cl -0.018413 -0.018414 7 Cl 16.884078 -0.050031 8 Cl -0.050031 16.884078 Mulliken charges: 1 1 Al 0.493082 2 Al 0.493084 3 Br -0.148862 4 Br -0.148861 5 Cl -0.185047 6 Cl -0.185046 7 Cl -0.159174 8 Cl -0.159174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493082 2 Al 0.493084 3 Br -0.148862 4 Br -0.148861 5 Cl -0.185047 6 Cl -0.185046 7 Cl -0.159174 8 Cl -0.159174 Electronic spatial extent (au): = 2830.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8677 YY= -114.5133 ZZ= -102.9068 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0840 ZZ= 8.5225 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -115.0413 ZZZ= -0.0008 XYY= 0.0000 XXY= -37.7954 XXZ= -0.0003 XZZ= 0.0000 YZZ= -32.7087 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3822 YYYY= -1427.4306 ZZZZ= -521.4143 XXXY= 0.0001 XXXZ= 0.0011 YYYX= 0.0004 YYYZ= 0.0010 ZZZX= 0.0007 ZZZY= 0.0004 XXYY= -767.7599 XXZZ= -572.9191 YYZZ= -330.4036 XXYZ= -0.0005 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 8.259174993026D+02 E-N=-7.235261069859D+03 KE= 2.329922825248D+03 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|Gen|Al2Br2Cl4|AK7611|14-Oct -2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AlCl2B r optimisation gen no1||0,1|Al,1.6226497523,0.4610493597,0.0000754487| Al,-1.6227309915,0.4610144591,0.000102633|Br,2.7635746262,-1.506769796 2,-0.0006142166|Br,-2.7635964714,-1.5068382789,-0.0005335056|Cl,2.6182 636108,2.3030972947,0.0006545124|Cl,-2.618371351,2.3030473952,0.000767 016|Cl,-0.0000118451,0.4504335618,1.6274651825|Cl,-0.0000663303,0.4516 070046,-1.6272940704||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162 668|RMSD=2.179e-009|RMSF=1.459e-005|Dipole=-0.0000298,0.0652267,0.0000 221|Quadrupole=-4.0433375,-2.2929013,6.3362388,-0.0000408,0.0002885,-0 .0029187|PG=C01 [X(Al2Br2Cl4)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:01:23 2013.