Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046751/Gau-28473.inp" -scrdir="/home/scan-user-1/run/10046751/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28507. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659202.cx1/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- isomer1 opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.02326 -0.08306 0. Al -0.52326 -0.08306 0. Cl -4.14326 1.85684 0. Cl -4.14326 -2.02295 0. Cl 0.59674 -0.07929 1.93989 Cl 0.59674 -0.08682 -1.93989 Br -1.84399 -0.56725 0.96073 Br -1.94406 0.40859 -1.02954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5963 estimate D2E/DX2 ! ! R4 R(1,8) 1.5705 estimate D2E/DX2 ! ! R5 R(2,5) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.7035 estimate D2E/DX2 ! ! R8 R(2,8) 1.8222 estimate D2E/DX2 ! ! A1 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(3,1,7) 129.2026 estimate D2E/DX2 ! ! A3 A(3,1,8) 94.1561 estimate D2E/DX2 ! ! A4 A(4,1,7) 96.1247 estimate D2E/DX2 ! ! A5 A(4,1,8) 127.9311 estimate D2E/DX2 ! ! A6 A(7,1,8) 88.9602 estimate D2E/DX2 ! ! A7 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A8 A(5,2,7) 84.2443 estimate D2E/DX2 ! ! A9 A(5,2,8) 151.4878 estimate D2E/DX2 ! ! A10 A(6,2,7) 151.1174 estimate D2E/DX2 ! ! A11 A(6,2,8) 84.319 estimate D2E/DX2 ! ! A12 A(7,2,8) 77.9248 estimate D2E/DX2 ! ! A13 A(1,7,2) 98.46 estimate D2E/DX2 ! ! A14 A(1,8,2) 94.6434 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -93.6291 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 128.9403 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.8869 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 128.4133 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -97.7809 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.8228 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 156.8438 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -54.0986 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.7815 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -51.7194 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 157.8793 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.7883 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 -3.023256 -0.083056 0.000000 2 13 0 -0.523256 -0.083056 0.000000 3 17 0 -4.143256 1.856840 0.000000 4 17 0 -4.143256 -2.022953 0.000000 5 17 0 0.596744 -0.079295 1.939893 6 17 0 0.596744 -0.086818 -1.939893 7 35 0 -1.843995 -0.567246 0.960733 8 35 0 -1.944058 0.408593 -1.029537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.500000 0.000000 3 Cl 2.240000 4.107018 0.000000 4 Cl 2.240000 4.107018 3.879794 0.000000 5 Cl 4.107018 2.240000 5.475345 5.478010 0.000000 6 Cl 4.107018 2.240000 5.478010 5.475345 3.879794 7 Br 1.596278 1.703467 3.476464 2.885947 2.674707 8 Br 1.570456 1.822181 2.827337 3.436398 3.938430 6 7 8 6 Cl 0.000000 7 Br 3.821211 0.000000 8 Br 2.744059 2.218885 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 -1.197960 -0.036980 0.005208 2 13 0 1.301576 0.011182 0.004790 3 17 0 -2.333849 0.791919 1.748849 4 17 0 -2.301657 -0.909033 -1.738059 5 17 0 2.455066 -1.708716 0.858611 6 17 0 2.387669 1.774234 -0.849404 7 35 0 0.001804 -1.089820 -0.008874 8 35 0 -0.140944 1.124464 -0.004553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7017553 0.4450906 0.3804402 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.7462437004 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.38D-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) = -2350.94745081 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0069 ********************************************************************** 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 -- -101.52702-101.52391-101.51926-101.51743 -56.17299 Alpha occ. eigenvalues -- -56.13482 -9.46083 -9.45825 -9.45209 -9.45050 Alpha occ. eigenvalues -- -7.22046 -7.21773 -7.21643 -7.21492 -7.21384 Alpha occ. eigenvalues -- -7.21235 -7.21159 -7.21001 -7.20761 -7.20669 Alpha occ. eigenvalues -- -7.20605 -7.20500 -4.31529 -4.30506 -2.87345 Alpha occ. eigenvalues -- -2.86998 -2.86321 -2.85478 -2.84959 -2.84596 Alpha occ. eigenvalues -- -1.14768 -0.93255 -0.83573 -0.82221 -0.81757 Alpha occ. eigenvalues -- -0.80871 -0.64687 -0.59949 -0.59517 -0.55856 Alpha occ. eigenvalues -- -0.45832 -0.42851 -0.39022 -0.38675 -0.36948 Alpha occ. eigenvalues -- -0.36265 -0.34840 -0.34577 -0.34007 -0.33232 Alpha occ. eigenvalues -- -0.33107 -0.32220 -0.31180 -0.30995 Alpha virt. eigenvalues -- -0.09813 -0.09447 -0.01951 0.00449 0.02388 Alpha virt. eigenvalues -- 0.05801 0.06369 0.06701 0.07284 0.07820 Alpha virt. eigenvalues -- 0.12770 0.13458 0.14043 0.16714 0.21902 Alpha virt. eigenvalues -- 0.23432 0.26252 0.28829 0.30358 0.32239 Alpha virt. eigenvalues -- 0.34151 0.34990 0.35874 0.37437 0.38802 Alpha virt. eigenvalues -- 0.40675 0.44609 0.45587 0.45876 0.47052 Alpha virt. eigenvalues -- 0.49080 0.49973 0.50389 0.51520 0.52660 Alpha virt. eigenvalues -- 0.54970 0.56281 0.58782 0.59258 0.60913 Alpha virt. eigenvalues -- 0.63180 0.64472 0.68960 0.70994 0.73558 Alpha virt. eigenvalues -- 0.76789 0.85923 0.86133 0.86500 0.86783 Alpha virt. eigenvalues -- 0.87170 0.87336 0.87786 0.88011 0.89671 Alpha virt. eigenvalues -- 0.90342 0.90710 0.91219 0.95301 0.96334 Alpha virt. eigenvalues -- 1.00024 1.04047 1.08601 1.16718 1.18131 Alpha virt. eigenvalues -- 1.19464 1.22571 1.24601 19.94744 20.36023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.886005 -0.364198 0.333887 0.338321 -0.001492 -0.007485 2 Al -0.364198 12.365009 -0.006973 -0.004826 0.294004 0.313341 3 Cl 0.333887 -0.006973 17.067611 -0.012282 0.000089 -0.000197 4 Cl 0.338321 -0.004826 -0.012282 17.042177 -0.000186 0.000075 5 Cl -0.001492 0.294004 0.000089 -0.000186 17.121352 -0.013537 6 Cl -0.007485 0.313341 -0.000197 0.000075 -0.013537 17.093834 7 Br 0.350435 0.433059 -0.002231 -0.076861 -0.120226 0.009600 8 Br 0.384009 0.386176 -0.098608 -0.005388 0.006970 -0.110918 7 8 1 Al 0.350435 0.384009 2 Al 0.433059 0.386176 3 Cl -0.002231 -0.098608 4 Cl -0.076861 -0.005388 5 Cl -0.120226 0.006970 6 Cl 0.009600 -0.110918 7 Br 5.725086 -0.601181 8 Br -0.601181 5.852170 Mulliken charges: 1 1 Al -0.919482 2 Al -0.415592 3 Cl -0.281297 4 Cl -0.281030 5 Cl -0.286974 6 Cl -0.284714 7 Br 1.282318 8 Br 1.186771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.919482 2 Al -0.415592 3 Cl -0.281297 4 Cl -0.281030 5 Cl -0.286974 6 Cl -0.284714 7 Br 1.282318 8 Br 1.186771 Electronic spatial extent (au): = 2738.5777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6228 Y= -0.0078 Z= -0.0553 Tot= 0.6253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4021 YY= -106.5680 ZZ= -108.2558 XY= -0.2116 XZ= 0.0153 YZ= 0.4336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9934 YY= 6.8406 ZZ= 5.1528 XY= -0.2116 XZ= 0.0153 YZ= 0.4336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2854 YYY= 0.9182 ZZZ= -1.2468 XYY= -14.4443 XXY= 1.9457 XXZ= -1.8398 XZZ= 12.8821 YZZ= 0.8360 YYZ= 0.3159 XYZ= 17.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2291.7953 YYYY= -919.1602 ZZZZ= -734.9378 XXXY= -6.4906 XXXZ= 0.2417 YYYX= -7.3992 YYYZ= 0.6180 ZZZX= 1.1567 ZZZY= 0.8378 XXYY= -537.4085 XXZZ= -515.2704 YYZZ= -273.9793 XXYZ= 6.2648 YYXZ= -1.0425 ZZXY= -2.7113 N-N= 8.357462437004D+02 E-N=-7.255717342696D+03 KE= 2.334757966648D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4154. 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 -1.209871632 -0.033619269 0.093518822 2 13 0.677264233 0.062918471 -0.117032483 3 17 -0.013453586 -0.013652814 0.020433624 4 17 -0.008007833 0.016937991 -0.014509446 5 17 0.042830424 0.015177503 -0.013837974 6 17 0.033489503 -0.012910506 0.018733933 7 35 0.155500293 -0.516176897 1.035823471 8 35 0.322248598 0.481325521 -1.023129946 ------------------------------------------------------------------- Cartesian Forces: Max 1.209871632 RMS 0.442582950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.940998516 RMS 0.268068886 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 --- 0.09190 0.10199 0.10424 0.16720 0.17088 Eigenvalues --- 0.17088 0.17088 0.17088 0.17204 0.18460 Eigenvalues --- 0.20277 0.22179 0.22533 0.25000 0.38721 Eigenvalues --- 0.59008 0.93599 1.07086 RFO step: Lambda=-1.19008491D+00 EMin= 9.19036187D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05173562 RMS(Int)= 0.00051740 Iteration 2 RMS(Cart)= 0.00072789 RMS(Int)= 0.00014323 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00510 0.00000 -0.00148 -0.00148 4.23151 R2 4.23299 -0.01066 0.00000 -0.00309 -0.00309 4.22990 R3 3.01653 0.83525 0.00000 0.15509 0.15524 3.17177 R4 2.96773 0.94100 0.00000 0.16301 0.16297 3.13070 R5 4.23299 0.00945 0.00000 0.00274 0.00274 4.23573 R6 4.23299 0.00055 0.00000 0.00016 0.00016 4.23314 R7 3.21909 0.69819 0.00000 0.14514 0.14520 3.36428 R8 3.44342 0.52121 0.00000 0.12049 0.12034 3.56376 A1 2.09440 -0.02914 0.00000 -0.00735 -0.00738 2.08702 A2 2.25501 -0.01634 0.00000 -0.00515 -0.00526 2.24976 A3 1.64333 0.04175 0.00000 0.00556 0.00555 1.64888 A4 1.67769 0.02987 0.00000 0.00227 0.00223 1.67992 A5 2.23282 -0.01517 0.00000 -0.00530 -0.00539 2.22743 A6 1.55265 -0.01457 0.00000 0.01370 0.01391 1.56656 A7 2.09440 -0.04230 0.00000 -0.01456 -0.01441 2.07998 A8 1.47034 -0.06451 0.00000 -0.00841 -0.00849 1.46185 A9 2.64396 0.09524 0.00000 0.02064 0.02053 2.66449 A10 2.63750 0.08338 0.00000 0.01758 0.01748 2.65497 A11 1.47164 -0.07503 0.00000 -0.01135 -0.01136 1.46028 A12 1.36004 0.17501 0.00000 0.03326 0.03293 1.39297 A13 1.71845 -0.10775 0.00000 -0.02922 -0.02887 1.68958 A14 1.65184 -0.05276 0.00000 -0.01775 -0.01799 1.63385 D1 -1.63414 -0.03995 0.00000 -0.01756 -0.01755 -1.65169 D2 2.25043 -0.01392 0.00000 -0.00296 -0.00289 2.24754 D3 0.01548 0.00131 0.00000 0.00057 0.00059 0.01607 D4 2.24123 -0.01838 0.00000 -0.00461 -0.00453 2.23671 D5 -1.70660 -0.02770 0.00000 -0.01392 -0.01393 -1.72053 D6 -0.01436 -0.00233 0.00000 -0.00072 -0.00074 -0.01510 D7 2.73744 0.03462 0.00000 0.00661 0.00695 2.74439 D8 -0.94420 -0.09446 0.00000 -0.02293 -0.02305 -0.96725 D9 -0.01364 -0.00290 0.00000 -0.00068 -0.00071 -0.01435 D10 -0.90267 -0.09873 0.00000 -0.02463 -0.02479 -0.92747 D11 2.75551 0.03443 0.00000 0.00667 0.00694 2.76246 D12 0.01376 0.00254 0.00000 0.00068 0.00070 0.01446 Item Value Threshold Converged? Maximum Force 0.940999 0.000450 NO RMS Force 0.268069 0.000300 NO Maximum Displacement 0.126459 0.001800 NO RMS Displacement 0.051459 0.001200 NO Predicted change in Energy=-4.312984D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.070993 -0.084204 0.000742 2 13 0 -0.483556 -0.081795 -0.000302 3 17 0 -4.195833 1.851984 0.004000 4 17 0 -4.199225 -2.017418 -0.006812 5 17 0 0.654253 -0.076252 1.930878 6 17 0 0.647310 -0.085038 -1.933978 7 35 0 -1.844475 -0.592370 1.027653 8 35 0 -1.935069 0.428101 -1.090984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.587438 0.000000 3 Cl 2.239218 4.185752 0.000000 4 Cl 2.238365 4.189615 3.869418 0.000000 5 Cl 4.195587 2.241449 5.563658 5.574856 0.000000 6 Cl 4.191530 2.240084 5.564517 5.562101 3.864872 7 Br 1.678429 1.780302 3.542825 2.940361 2.706629 8 Br 1.656697 1.885861 2.887470 3.504624 4.011310 6 7 8 6 Cl 0.000000 7 Br 3.903542 0.000000 8 Br 2.764532 2.353335 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 -1.246864 -0.036328 0.006171 2 13 0 1.340134 0.011352 0.004394 3 17 0 -2.383856 0.775608 1.756059 4 17 0 -2.362681 -0.882902 -1.739837 5 17 0 2.509632 -1.708314 0.840527 6 17 0 2.438900 1.774333 -0.833810 7 35 0 -0.000325 -1.160144 -0.011214 8 35 0 -0.132430 1.189469 -0.003851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6819634 0.4294970 0.3629791 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 822.2435565825 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003578 -0.000655 0.001045 Ang= -0.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.35154883 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0076 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4123. 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 -0.884165015 -0.019349877 0.057607412 2 13 0.511536652 0.044261860 -0.081898830 3 17 -0.009696278 -0.015551269 0.018159964 4 17 -0.005442531 0.017959142 -0.013056304 5 17 0.038249939 0.014046412 -0.016280685 6 17 0.031314716 -0.012135633 0.019754768 7 35 0.102249134 -0.373662416 0.761822298 8 35 0.215953383 0.344431782 -0.746108623 ------------------------------------------------------------------- Cartesian Forces: Max 0.884165015 RMS 0.323574296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.678924955 RMS 0.196857379 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= -4.04D-01 DEPred=-4.31D-01 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0863D-01 Trust test= 9.37D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07101076 RMS(Int)= 0.03279187 Iteration 2 RMS(Cart)= 0.03201354 RMS(Int)= 0.00082338 Iteration 3 RMS(Cart)= 0.00008692 RMS(Int)= 0.00081898 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00081898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23151 -0.00855 -0.00295 0.00000 -0.00295 4.22856 R2 4.22990 -0.01272 -0.00618 0.00000 -0.00618 4.22372 R3 3.17177 0.61329 0.31048 0.00000 0.31115 3.48292 R4 3.13070 0.67892 0.32594 0.00000 0.32570 3.45640 R5 4.23573 0.00542 0.00548 0.00000 0.00548 4.24120 R6 4.23314 -0.00122 0.00032 0.00000 0.00032 4.23346 R7 3.36428 0.52329 0.29040 0.00000 0.29070 3.65499 R8 3.56376 0.39872 0.24067 0.00000 0.23999 3.80375 A1 2.08702 -0.02593 -0.01475 0.00000 -0.01494 2.07208 A2 2.24976 -0.01542 -0.01051 0.00000 -0.01112 2.23863 A3 1.64888 0.03830 0.01109 0.00000 0.01108 1.65996 A4 1.67992 0.02829 0.00446 0.00000 0.00428 1.68420 A5 2.22743 -0.01365 -0.01078 0.00000 -0.01130 2.21613 A6 1.56656 -0.01597 0.02782 0.00000 0.02883 1.59539 A7 2.07998 -0.04458 -0.02883 0.00000 -0.02779 2.05219 A8 1.46185 -0.03154 -0.01697 0.00000 -0.01759 1.44427 A9 2.66449 0.06737 0.04106 0.00000 0.04049 2.70498 A10 2.65497 0.05876 0.03496 0.00000 0.03443 2.68941 A11 1.46028 -0.03885 -0.02272 0.00000 -0.02292 1.43737 A12 1.39297 0.10852 0.06586 0.00000 0.06400 1.45697 A13 1.68958 -0.06445 -0.05773 0.00000 -0.05569 1.63390 A14 1.63385 -0.02816 -0.03598 0.00000 -0.03719 1.59666 D1 -1.65169 -0.03404 -0.03510 0.00000 -0.03496 -1.68664 D2 2.24754 -0.01251 -0.00579 0.00000 -0.00539 2.24215 D3 0.01607 0.00117 0.00119 0.00000 0.00131 0.01739 D4 2.23671 -0.01668 -0.00905 0.00000 -0.00855 2.22816 D5 -1.72053 -0.02390 -0.02787 0.00000 -0.02785 -1.74838 D6 -0.01510 -0.00185 -0.00147 0.00000 -0.00158 -0.01668 D7 2.74439 0.02591 0.01390 0.00000 0.01591 2.76030 D8 -0.96725 -0.07299 -0.04610 0.00000 -0.04687 -1.01412 D9 -0.01435 -0.00227 -0.00141 0.00000 -0.00155 -0.01590 D10 -0.92747 -0.07620 -0.04959 0.00000 -0.05056 -0.97802 D11 2.76246 0.02549 0.01389 0.00000 0.01554 2.77800 D12 0.01446 0.00204 0.00140 0.00000 0.00153 0.01599 Item Value Threshold Converged? Maximum Force 0.678925 0.000450 NO RMS Force 0.196857 0.000300 NO Maximum Displacement 0.260226 0.001800 NO RMS Displacement 0.101154 0.001200 NO Predicted change in Energy=-4.414354D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.162414 -0.085886 0.001918 2 13 0 -0.407899 -0.079019 -0.001389 3 17 0 -4.298108 1.842120 0.011402 4 17 0 -4.306135 -2.006081 -0.018326 5 17 0 0.763549 -0.074495 1.912974 6 17 0 0.744387 -0.078645 -1.922577 7 35 0 -1.844798 -0.640183 1.165358 8 35 0 -1.916169 0.465197 -1.218164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.754526 0.000000 3 Cl 2.237655 4.338740 0.000000 4 Cl 2.235096 4.348574 3.848324 0.000000 5 Cl 4.366401 2.244348 5.736704 5.758701 0.000000 6 Cl 4.355092 2.240251 5.732048 5.731400 3.835601 7 Br 1.843082 1.934137 3.675891 3.053680 2.771716 8 Br 1.829049 2.012857 3.013533 3.641258 4.156464 6 7 8 6 Cl 0.000000 7 Br 4.068728 0.000000 8 Br 2.805445 2.628334 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 -1.340803 -0.033704 0.007665 2 13 0 1.413352 0.011436 0.004675 3 17 0 -2.482730 0.746650 1.766684 4 17 0 -2.478228 -0.833515 -1.742255 5 17 0 2.611736 -1.709199 0.804918 6 17 0 2.538343 1.773442 -0.800590 7 35 0 -0.005006 -1.303403 -0.013862 8 35 0 -0.113799 1.322662 -0.004689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6409612 0.4017461 0.3312505 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 797.9191766282 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006338 -0.000848 0.002171 Ang= -0.77 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.86319123 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0085 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4099. 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 -0.468694658 -0.004890491 0.019086747 2 13 0.292004669 0.020522266 -0.037287780 3 17 -0.002756916 -0.018792345 0.014529704 4 17 -0.000446083 0.019841964 -0.010885439 5 17 0.029826909 0.012440883 -0.020347027 6 17 0.027116377 -0.011158614 0.021676308 7 35 0.037423997 -0.189638801 0.399240067 8 35 0.085525705 0.171675138 -0.386012579 ------------------------------------------------------------------- Cartesian Forces: Max 0.468694658 RMS 0.169995380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.343151865 RMS 0.104898407 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68271. Iteration 1 RMS(Cart)= 0.07391588 RMS(Int)= 0.10089998 Iteration 2 RMS(Cart)= 0.06693802 RMS(Int)= 0.03393046 Iteration 3 RMS(Cart)= 0.03289293 RMS(Int)= 0.00235866 Iteration 4 RMS(Cart)= 0.00013574 RMS(Int)= 0.00235612 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00235612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22856 -0.01473 -0.00497 0.00000 -0.00497 4.22358 R2 4.22372 -0.01672 -0.01040 0.00000 -0.01040 4.21332 R3 3.48292 0.32078 0.52357 0.00000 0.52443 4.00735 R4 3.45640 0.34315 0.54806 0.00000 0.54711 4.00351 R5 4.24120 -0.00176 0.00922 0.00000 0.00922 4.25042 R6 4.23346 -0.00464 0.00053 0.00000 0.00053 4.23399 R7 3.65499 0.29087 0.48917 0.00000 0.49019 4.14518 R8 3.80375 0.23404 0.40383 0.00000 0.40292 4.20667 A1 2.07208 -0.01979 -0.02514 0.00000 -0.02580 2.04628 A2 2.23863 -0.01402 -0.01871 0.00000 -0.02055 2.21808 A3 1.65996 0.03332 0.01864 0.00000 0.01904 1.67900 A4 1.68420 0.02673 0.00721 0.00000 0.00715 1.69135 A5 2.21613 -0.01147 -0.01901 0.00000 -0.02050 2.19563 A6 1.59539 -0.02132 0.04851 0.00000 0.05024 1.64563 A7 2.05219 -0.04635 -0.04676 0.00000 -0.04241 2.00979 A8 1.44427 0.00867 -0.02960 0.00000 -0.03234 1.41193 A9 2.70498 0.03155 0.06813 0.00000 0.06688 2.77186 A10 2.68941 0.02820 0.05794 0.00000 0.05683 2.74624 A11 1.43737 0.00630 -0.03857 0.00000 -0.03972 1.39764 A12 1.45697 0.02700 0.10769 0.00000 0.10256 1.55954 A13 1.63390 -0.01015 -0.09371 0.00000 -0.08808 1.54582 A14 1.59666 0.00444 -0.06258 0.00000 -0.06484 1.53182 D1 -1.68664 -0.02317 -0.05882 0.00000 -0.05784 -1.74449 D2 2.24215 -0.01130 -0.00907 0.00000 -0.00793 2.23421 D3 0.01739 0.00062 0.00221 0.00000 0.00256 0.01995 D4 2.22816 -0.01449 -0.01439 0.00000 -0.01284 2.21532 D5 -1.74838 -0.01657 -0.04686 0.00000 -0.04627 -1.79465 D6 -0.01668 -0.00091 -0.00266 0.00000 -0.00299 -0.01967 D7 2.76030 0.01343 0.02677 0.00000 0.03278 2.79308 D8 -1.01412 -0.04510 -0.07886 0.00000 -0.08139 -1.09550 D9 -0.01590 -0.00113 -0.00261 0.00000 -0.00304 -0.01893 D10 -0.97802 -0.04611 -0.08507 0.00000 -0.08808 -1.06611 D11 2.77800 0.01322 0.02615 0.00000 0.03117 2.80917 D12 0.01599 0.00103 0.00258 0.00000 0.00297 0.01896 Item Value Threshold Converged? Maximum Force 0.343152 0.000450 NO RMS Force 0.104898 0.000300 NO Maximum Displacement 0.458567 0.001800 NO RMS Displacement 0.165238 0.001200 NO Predicted change in Energy=-1.532208D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.303890 -0.087185 0.003298 2 13 0 -0.291259 -0.073519 -0.004609 3 17 0 -4.460988 1.824909 0.022094 4 17 0 -4.471380 -1.986345 -0.032023 5 17 0 0.929778 -0.084822 1.884294 6 17 0 0.894994 -0.058515 -1.905284 7 35 0 -1.843236 -0.711823 1.408021 8 35 0 -1.881607 0.520307 -1.444595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.012673 0.000000 3 Cl 2.235025 4.581636 0.000000 4 Cl 2.229594 4.597072 3.811653 0.000000 5 Cl 4.632721 2.249225 6.014584 6.038259 0.000000 6 Cl 4.612389 2.240533 5.995716 6.001967 3.789830 7 Br 2.120597 2.193533 3.899799 3.256575 2.882633 8 Br 2.118568 2.226072 3.241352 3.871122 4.399042 6 7 8 6 Cl 0.000000 7 Br 4.347724 0.000000 8 Br 2.873462 3.107577 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 -1.487038 -0.025209 0.009319 2 13 0 1.525427 0.010130 0.007732 3 17 0 -2.643219 0.705853 1.776839 4 17 0 -2.655496 -0.753465 -1.744373 5 17 0 2.762200 -1.719655 0.740706 6 17 0 2.695762 1.770302 -0.735299 7 35 0 -0.014932 -1.551418 -0.013486 8 35 0 -0.076675 1.555545 -0.011243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5703209 0.3636644 0.2861777 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 763.5419950096 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009316 -0.000510 0.004094 Ang= -1.17 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) = -2352.22441692 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4036. 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 -0.159252213 0.001147596 -0.000044519 2 13 0.115975962 0.003618569 -0.006045503 3 17 0.007173722 -0.022737522 0.010106420 4 17 0.007312224 0.022336149 -0.008325724 5 17 0.017569321 0.010896116 -0.025458598 6 17 0.020409296 -0.010371777 0.024623687 7 35 -0.006829950 -0.048435431 0.106337741 8 35 -0.002358362 0.043546300 -0.101193504 ------------------------------------------------------------------- Cartesian Forces: Max 0.159252213 RMS 0.053308554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101710967 RMS 0.037202916 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00087. Iteration 1 RMS(Cart)= 0.07224507 RMS(Int)= 0.10146001 Iteration 2 RMS(Cart)= 0.06550113 RMS(Int)= 0.03480886 Iteration 3 RMS(Cart)= 0.03344526 RMS(Int)= 0.00305977 Iteration 4 RMS(Cart)= 0.00015562 RMS(Int)= 0.00305781 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00305781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22358 -0.02308 -0.00498 0.00000 -0.00498 4.21861 R2 4.21332 -0.02272 -0.01041 0.00000 -0.01041 4.20292 R3 4.00735 0.08764 0.52488 0.00000 0.52468 4.53203 R4 4.00351 0.08830 0.54758 0.00000 0.54601 4.54952 R5 4.25042 -0.01190 0.00923 0.00000 0.00923 4.25965 R6 4.23399 -0.01015 0.00053 0.00000 0.00053 4.23453 R7 4.14518 0.10171 0.49061 0.00000 0.49222 4.63740 R8 4.20667 0.09306 0.40327 0.00000 0.40340 4.61007 A1 2.04628 -0.01020 -0.02583 0.00000 -0.02678 2.01949 A2 2.21808 -0.01185 -0.02057 0.00000 -0.02276 2.19533 A3 1.67900 0.02689 0.01906 0.00000 0.02012 1.69912 A4 1.69135 0.02475 0.00716 0.00000 0.00771 1.69907 A5 2.19563 -0.00901 -0.02052 0.00000 -0.02219 2.17344 A6 1.64563 -0.02960 0.05029 0.00000 0.05062 1.69625 A7 2.00979 -0.04456 -0.04244 0.00000 -0.03464 1.97515 A8 1.41193 0.03581 -0.03236 0.00000 -0.03693 1.37500 A9 2.77186 0.00271 0.06694 0.00000 0.06604 2.83790 A10 2.74624 0.00527 0.05688 0.00000 0.05608 2.80231 A11 1.39764 0.03822 -0.03976 0.00000 -0.04179 1.35585 A12 1.55954 -0.02983 0.10265 0.00000 0.09647 1.65601 A13 1.54582 0.02880 -0.08815 0.00000 -0.08163 1.46419 A14 1.53182 0.03065 -0.06489 0.00000 -0.06560 1.46622 D1 -1.74449 -0.00883 -0.05789 0.00000 -0.05599 -1.80048 D2 2.23421 -0.01129 -0.00794 0.00000 -0.00659 2.22762 D3 0.01995 -0.00048 0.00256 0.00000 0.00295 0.02290 D4 2.21532 -0.01265 -0.01285 0.00000 -0.01085 2.20447 D5 -1.79465 -0.00629 -0.04631 0.00000 -0.04492 -1.83957 D6 -0.01967 0.00044 -0.00299 0.00000 -0.00336 -0.02303 D7 2.79308 0.00121 0.03281 0.00000 0.04018 2.83326 D8 -1.09550 -0.02240 -0.08146 0.00000 -0.08498 -1.18048 D9 -0.01893 0.00041 -0.00304 0.00000 -0.00357 -0.02250 D10 -1.06611 -0.02014 -0.08816 0.00000 -0.09210 -1.15820 D11 2.80917 0.00215 0.03120 0.00000 0.03751 2.84668 D12 0.01896 -0.00042 0.00297 0.00000 0.00345 0.02241 Item Value Threshold Converged? Maximum Force 0.101711 0.000450 NO RMS Force 0.037203 0.000300 NO Maximum Displacement 0.481701 0.001800 NO RMS Displacement 0.159963 0.001200 NO Predicted change in Energy=-3.878165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.430099 -0.087006 0.004349 2 13 0 -0.186533 -0.066891 -0.009584 3 17 0 -4.611945 1.806683 0.031832 4 17 0 -4.619332 -1.965906 -0.040624 5 17 0 1.073369 -0.112838 1.858981 6 17 0 1.028978 -0.024648 -1.891604 7 35 0 -1.838564 -0.770907 1.662927 8 35 0 -1.843461 0.564520 -1.685079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243659 0.000000 3 Cl 2.232392 4.805858 0.000000 4 Cl 2.224087 4.822544 3.773292 0.000000 5 Cl 4.870478 2.254107 6.272626 6.280860 0.000000 6 Cl 4.845812 2.240814 6.234853 6.252841 3.751884 7 Br 2.398247 2.454005 4.122631 3.473152 2.991796 8 Br 2.407504 2.439543 3.486440 4.100335 4.639727 6 7 8 6 Cl 0.000000 7 Br 4.627568 0.000000 8 Br 2.939502 3.604515 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 -1.618633 -0.010614 0.010403 2 13 0 1.624985 0.005478 0.013323 3 17 0 -2.793824 0.673694 1.780776 4 17 0 -2.814454 -0.669988 -1.745104 5 17 0 2.884659 -1.746366 0.665442 6 17 0 2.840695 1.765095 -0.655293 7 35 0 -0.029560 -1.806739 -0.008744 8 35 0 -0.029664 1.797750 -0.022325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014791 0.3339972 0.2495671 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 735.4657033447 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3938. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008537 0.000164 0.005078 Ang= -1.14 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) = -2352.30894620 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3938. 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 -0.057070505 0.001057669 -0.001710892 2 13 0.053357455 -0.001072505 0.001562721 3 17 0.014694865 -0.024936493 0.006852971 4 17 0.013662086 0.023775347 -0.006257170 5 17 0.007340224 0.009947568 -0.029064078 6 17 0.014187533 -0.009822028 0.027274486 7 35 -0.019860584 -0.000487148 -0.002746452 8 35 -0.026311074 0.001537589 0.004088416 ------------------------------------------------------------------- Cartesian Forces: Max 0.057070505 RMS 0.021350533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046297551 RMS 0.022709118 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08999 0.10184 0.10639 0.14837 0.16169 Eigenvalues --- 0.17088 0.17088 0.17090 0.17780 0.18921 Eigenvalues --- 0.19084 0.19659 0.20045 0.20624 0.25271 Eigenvalues --- 0.42966 0.66061 1.05590 RFO step: Lambda=-5.86599941D-02 EMin= 8.99879223D-02 Quartic linear search produced a step of 0.23760. Iteration 1 RMS(Cart)= 0.17189862 RMS(Int)= 0.00530897 Iteration 2 RMS(Cart)= 0.00530138 RMS(Int)= 0.00091812 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00091809 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21861 -0.02885 -0.00118 -0.13202 -0.13320 4.08541 R2 4.20292 -0.02726 -0.00247 -0.12441 -0.12688 4.07603 R3 4.53203 0.00174 0.12466 -0.00092 0.12370 4.65573 R4 4.54952 0.00017 0.12973 -0.00102 0.12850 4.67802 R5 4.25965 -0.02019 0.00219 -0.09548 -0.09329 4.16636 R6 4.23453 -0.01540 0.00013 -0.07235 -0.07222 4.16231 R7 4.63740 0.02976 0.11695 0.04132 0.15846 4.79586 R8 4.61007 0.03353 0.09585 0.06706 0.16295 4.77302 A1 2.01949 -0.00203 -0.00636 0.00623 0.00032 2.01982 A2 2.19533 -0.00944 -0.00541 -0.03687 -0.04065 2.15467 A3 1.69912 0.02051 0.00478 0.06797 0.07091 1.77003 A4 1.69907 0.02124 0.00183 0.07289 0.07339 1.77246 A5 2.17344 -0.00703 -0.00527 -0.02878 -0.03218 2.14126 A6 1.69625 -0.03214 0.01203 -0.11645 -0.10567 1.59057 A7 1.97515 -0.04072 -0.00823 -0.13356 -0.14124 1.83391 A8 1.37500 0.04217 -0.00877 0.13288 0.12380 1.49881 A9 2.83790 -0.00896 0.01569 -0.03723 -0.02094 2.81696 A10 2.80231 -0.00311 0.01332 -0.01442 -0.00059 2.80172 A11 1.35585 0.04630 -0.00993 0.15226 0.14185 1.49770 A12 1.65601 -0.04531 0.02292 -0.13781 -0.11494 1.54107 A13 1.46419 0.03893 -0.01939 0.12968 0.11132 1.57551 A14 1.46622 0.03858 -0.01559 0.12488 0.10952 1.57575 D1 -1.80048 0.00047 -0.01330 0.00906 -0.00628 -1.80676 D2 2.22762 -0.01148 -0.00157 -0.04760 -0.05098 2.17664 D3 0.02290 -0.00138 0.00070 -0.00658 -0.00583 0.01707 D4 2.20447 -0.01147 -0.00258 -0.04436 -0.04858 2.15589 D5 -1.83957 0.00078 -0.01067 0.01054 -0.00180 -1.84137 D6 -0.02303 0.00141 -0.00080 0.00673 0.00588 -0.01715 D7 2.83326 -0.00519 0.00955 -0.02621 -0.01688 2.81638 D8 -1.18048 -0.01250 -0.02019 -0.07844 -0.09893 -1.27941 D9 -0.02250 0.00152 -0.00085 0.00673 0.00577 -0.01673 D10 -1.15820 -0.00782 -0.02188 -0.05447 -0.07657 -1.23477 D11 2.84668 -0.00309 0.00891 -0.02144 -0.01260 2.83408 D12 0.02241 -0.00150 0.00082 -0.00669 -0.00576 0.01665 Item Value Threshold Converged? Maximum Force 0.046298 0.000450 NO RMS Force 0.022709 0.000300 NO Maximum Displacement 0.452680 0.001800 NO RMS Displacement 0.171549 0.001200 NO Predicted change in Energy=-3.471879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.613038 -0.088662 0.005196 2 13 0 -0.067792 -0.071082 -0.016440 3 17 0 -4.755318 1.741245 0.148264 4 17 0 -4.768070 -1.904226 -0.143225 5 17 0 1.276592 -0.012830 1.730020 6 17 0 1.268526 -0.121882 -1.766614 7 35 0 -1.879469 -0.738170 1.630843 8 35 0 -1.889017 0.538615 -1.656848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.545355 0.000000 3 Cl 2.161904 5.028375 0.000000 4 Cl 2.156943 5.046693 3.657128 0.000000 5 Cl 5.185484 2.204741 6.477860 6.604874 0.000000 6 Cl 5.193272 2.202597 6.589742 6.500203 3.498343 7 Br 2.463707 2.537858 4.076279 3.584832 3.239857 8 Br 2.475502 2.525773 3.594500 4.067858 4.668624 6 7 8 6 Cl 0.000000 7 Br 4.672515 0.000000 8 Br 3.227752 3.526923 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 -1.793703 -0.003722 0.007001 2 13 0 1.751649 0.000412 0.007586 3 17 0 -2.928602 0.476215 1.783373 4 17 0 -2.955976 -0.459519 -1.751911 5 17 0 3.087428 -1.635913 0.639267 6 17 0 3.096565 1.625996 -0.624961 7 35 0 -0.071264 -1.763587 -0.069989 8 35 0 -0.058546 1.761524 0.042341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383770 0.2987956 0.2365938 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 726.5291982544 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= 671 LenP2D= 3908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.28D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.021231 0.000469 0.002447 Ang= -2.45 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) = -2352.35047679 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 671 LenP2D= 3908. 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 -0.024909654 0.000823679 -0.000819615 2 13 0.035876629 -0.000470321 0.000132553 3 17 0.010100542 -0.014042818 0.003687895 4 17 0.009290174 0.013038852 -0.003575133 5 17 -0.008216221 0.005164636 -0.018433810 6 17 -0.007148212 -0.004972206 0.018203189 7 35 -0.006772331 0.001820477 -0.005612382 8 35 -0.008220927 -0.001362299 0.006417303 ------------------------------------------------------------------- Cartesian Forces: Max 0.035876629 RMS 0.012116784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019475858 RMS 0.009690684 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.15D-02 DEPred=-3.47D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5593D+00 Trust test= 1.20D+00 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08870 0.09669 0.10337 0.11252 0.16662 Eigenvalues --- 0.17075 0.17088 0.17228 0.17342 0.18311 Eigenvalues --- 0.18522 0.19169 0.20422 0.20649 0.28026 Eigenvalues --- 0.43229 0.67332 1.05133 RFO step: Lambda=-1.38092538D-02 EMin= 8.86997949D-02 Quartic linear search produced a step of 0.87427. Iteration 1 RMS(Cart)= 0.17224904 RMS(Int)= 0.00965454 Iteration 2 RMS(Cart)= 0.01086785 RMS(Int)= 0.00266088 Iteration 3 RMS(Cart)= 0.00003444 RMS(Int)= 0.00266079 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00266079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08541 -0.01698 -0.11645 -0.08163 -0.19808 3.88733 R2 4.07603 -0.01570 -0.11093 -0.07413 -0.18506 3.89097 R3 4.65573 -0.00195 0.10815 0.00849 0.11732 4.77305 R4 4.67802 -0.00289 0.11234 0.00818 0.12117 4.79919 R5 4.16636 -0.01948 -0.08156 -0.13279 -0.21435 3.95201 R6 4.16231 -0.01869 -0.06314 -0.14031 -0.20345 3.95886 R7 4.79586 0.00698 0.13854 0.00459 0.14247 4.93833 R8 4.77302 0.00761 0.14246 -0.00158 0.14025 4.91327 A1 2.01982 0.00251 0.00028 0.02603 0.02808 2.04790 A2 2.15467 -0.00729 -0.03554 -0.04473 -0.07552 2.07916 A3 1.77003 0.00877 0.06200 0.02220 0.07885 1.84888 A4 1.77246 0.00907 0.06416 0.02235 0.08215 1.85461 A5 2.14126 -0.00644 -0.02813 -0.04354 -0.06671 2.07456 A6 1.59057 -0.01179 -0.09239 -0.00071 -0.09358 1.49699 A7 1.83391 -0.00662 -0.12348 0.05199 -0.07368 1.76024 A8 1.49881 0.01257 0.10824 -0.00713 0.10393 1.60274 A9 2.81696 -0.00884 -0.01830 -0.05542 -0.07300 2.74397 A10 2.80172 -0.00769 -0.00052 -0.06413 -0.06412 2.73760 A11 1.49770 0.01330 0.12401 -0.01503 0.11126 1.60896 A12 1.54107 -0.01518 -0.10049 0.00218 -0.09613 1.44494 A13 1.57551 0.01346 0.09732 -0.00143 0.09510 1.67061 A14 1.57575 0.01352 0.09575 -0.00004 0.09476 1.67050 D1 -1.80676 -0.00146 -0.00549 -0.01798 -0.02956 -1.83631 D2 2.17664 -0.00856 -0.04457 -0.04166 -0.09024 2.08641 D3 0.01707 -0.00031 -0.00510 -0.00007 -0.00513 0.01194 D4 2.15589 -0.00884 -0.04247 -0.04273 -0.08905 2.06684 D5 -1.84137 -0.00152 -0.00157 -0.01823 -0.02507 -1.86644 D6 -0.01715 0.00031 0.00514 0.00005 0.00515 -0.01200 D7 2.81638 -0.00804 -0.01476 -0.05676 -0.07425 2.74213 D8 -1.27941 -0.00340 -0.08649 -0.01897 -0.10366 -1.38307 D9 -0.01673 0.00033 0.00505 0.00004 0.00501 -0.01172 D10 -1.23477 -0.00305 -0.06694 -0.03956 -0.10448 -1.33924 D11 2.83408 -0.00770 -0.01101 -0.06338 -0.07667 2.75741 D12 0.01665 -0.00032 -0.00504 -0.00004 -0.00499 0.01166 Item Value Threshold Converged? Maximum Force 0.019476 0.000450 NO RMS Force 0.009691 0.000300 NO Maximum Displacement 0.354242 0.001800 NO RMS Displacement 0.170445 0.001200 NO Predicted change in Energy=-1.066102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.762282 -0.089993 0.005072 2 13 0 0.048654 -0.072141 -0.020018 3 17 0 -4.822004 1.642137 0.334182 4 17 0 -4.842892 -1.811747 -0.322619 5 17 0 1.378145 0.174627 1.575334 6 17 0 1.386037 -0.309299 -1.614986 7 35 0 -1.902265 -0.714315 1.595721 8 35 0 -1.910980 0.523740 -1.621489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.811060 0.000000 3 Cl 2.057085 5.175666 0.000000 4 Cl 2.059014 5.200483 3.515842 0.000000 5 Cl 5.381425 2.091312 6.491216 6.800677 0.000000 6 Cl 5.401654 2.094937 6.793168 6.536599 3.226823 7 Br 2.525788 2.613251 3.958437 3.678542 3.398783 8 Br 2.539623 2.599990 3.680967 3.967074 4.599989 6 7 8 6 Cl 0.000000 7 Br 4.613633 0.000000 8 Br 3.400635 3.447215 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 -1.938844 -0.001087 0.004940 2 13 0 1.872216 -0.000617 0.004056 3 17 0 -2.992188 0.104281 1.768732 4 17 0 -3.025721 -0.089508 -1.741605 5 17 0 3.192645 -1.499441 0.623394 6 17 0 3.218619 1.480430 -0.614380 7 35 0 -0.092127 -1.708956 -0.224014 8 35 0 -0.074184 1.711647 0.203118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5828478 0.2810124 0.2332475 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 733.0654910831 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= 665 LenP2D= 3899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.43D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998877 -0.047364 -0.000042 0.000735 Ang= -5.43 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) = -2352.36316228 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 665 LenP2D= 3899. 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 0.019454452 -0.000710714 -0.000490315 2 13 -0.004693758 -0.000473219 -0.000964111 3 17 -0.004965503 0.012502794 0.005165443 4 17 -0.004802438 -0.011809539 -0.005056690 5 17 0.000363982 0.006864311 0.010914256 6 17 -0.000155227 -0.006562867 -0.010089024 7 35 -0.002475317 0.000053570 -0.004955173 8 35 -0.002726191 0.000135665 0.005475614 ------------------------------------------------------------------- Cartesian Forces: Max 0.019454452 RMS 0.007004568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013981920 RMS 0.006805783 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.27D-02 DEPred=-1.07D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 1.4270D+00 1.8443D+00 Trust test= 1.19D+00 RLast= 6.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07127 0.09656 0.10805 0.12370 0.15985 Eigenvalues --- 0.17050 0.17088 0.17092 0.17255 0.17978 Eigenvalues --- 0.18410 0.20609 0.20714 0.22462 0.29330 Eigenvalues --- 0.43300 0.68424 1.04688 RFO step: Lambda=-5.59647857D-03 EMin= 7.12721049D-02 Quartic linear search produced a step of -0.17675. Iteration 1 RMS(Cart)= 0.06289622 RMS(Int)= 0.00138801 Iteration 2 RMS(Cart)= 0.00201291 RMS(Int)= 0.00035501 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00035501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88733 0.01391 0.03501 0.02166 0.05667 3.94400 R2 3.89097 0.01320 0.03271 0.02132 0.05403 3.94500 R3 4.77305 -0.00563 -0.02074 -0.01394 -0.03476 4.73829 R4 4.79919 -0.00610 -0.02142 -0.01497 -0.03647 4.76272 R5 3.95201 0.00937 0.03789 -0.00202 0.03587 3.98788 R6 3.95886 0.00833 0.03596 -0.00433 0.03163 3.99049 R7 4.93833 -0.00259 -0.02518 -0.00321 -0.02830 4.91003 R8 4.91327 -0.00270 -0.02479 0.00301 -0.02170 4.89157 A1 2.04790 0.00499 -0.00496 0.02416 0.01909 2.06698 A2 2.07916 -0.00577 0.01335 -0.03945 -0.02657 2.05259 A3 1.84888 0.00120 -0.01394 0.02562 0.01228 1.86116 A4 1.85461 0.00132 -0.01452 0.02732 0.01332 1.86793 A5 2.07456 -0.00568 0.01179 -0.03665 -0.02533 2.04923 A6 1.49699 0.00191 0.01654 -0.02055 -0.00403 1.49296 A7 1.76024 0.01398 0.01302 0.03495 0.04911 1.80934 A8 1.60274 -0.00369 -0.01837 0.01701 -0.00121 1.60153 A9 2.74397 -0.01245 0.01290 -0.07199 -0.05888 2.68509 A10 2.73760 -0.01201 0.01133 -0.07000 -0.05844 2.67916 A11 1.60896 -0.00344 -0.01966 0.01887 -0.00072 1.60823 A12 1.44494 0.00060 0.01699 -0.02479 -0.00799 1.43695 A13 1.67061 -0.00132 -0.01681 0.02329 0.00660 1.67721 A14 1.67050 -0.00118 -0.01675 0.02210 0.00545 1.67596 D1 -1.83631 -0.00203 0.00522 -0.01703 -0.01119 -1.84750 D2 2.08641 -0.00533 0.01595 -0.04452 -0.02815 2.05825 D3 0.01194 -0.00006 0.00091 -0.00232 -0.00143 0.01051 D4 2.06684 -0.00532 0.01574 -0.04274 -0.02659 2.04025 D5 -1.86644 -0.00203 0.00443 -0.01451 -0.00952 -1.87595 D6 -0.01200 0.00006 -0.00091 0.00235 0.00146 -0.01054 D7 2.74213 -0.01198 0.01312 -0.07082 -0.05727 2.68486 D8 -1.38307 0.00039 0.01832 -0.02937 -0.01147 -1.39454 D9 -0.01172 0.00007 -0.00089 0.00230 0.00143 -0.01029 D10 -1.33924 0.00006 0.01847 -0.03410 -0.01602 -1.35527 D11 2.75741 -0.01173 0.01355 -0.07369 -0.05973 2.69768 D12 0.01166 -0.00007 0.00088 -0.00229 -0.00142 0.01024 Item Value Threshold Converged? Maximum Force 0.013982 0.000450 NO RMS Force 0.006806 0.000300 NO Maximum Displacement 0.196175 0.001800 NO RMS Displacement 0.064138 0.001200 NO Predicted change in Energy=-3.542777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.747868 -0.090612 0.004534 2 13 0 0.049633 -0.072242 -0.020260 3 17 0 -4.806242 1.661299 0.412614 4 17 0 -4.826155 -1.831656 -0.400628 5 17 0 1.350354 0.276275 1.604548 6 17 0 1.357841 -0.413111 -1.642473 7 35 0 -1.896787 -0.721937 1.573594 8 35 0 -1.908363 0.534990 -1.600733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.797627 0.000000 3 Cl 2.087074 5.174174 0.000000 4 Cl 2.087605 5.197454 3.586432 0.000000 5 Cl 5.355979 2.110294 6.422046 6.827398 0.000000 6 Cl 5.374468 2.111676 6.820739 6.465003 3.319406 7 Br 2.507394 2.598274 3.936067 3.702733 3.397250 8 Br 2.520325 2.588508 3.704030 3.943954 4.578209 6 7 8 6 Cl 0.000000 7 Br 4.585964 0.000000 8 Br 3.401283 3.414140 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 -1.924945 -0.002496 0.003301 2 13 0 1.872680 0.000371 0.003901 3 17 0 -2.977707 -0.071747 1.804071 4 17 0 -3.008754 0.079913 -1.779019 5 17 0 3.165498 -1.540147 0.643250 6 17 0 3.188739 1.522649 -0.636282 7 35 0 -0.085908 -1.673506 -0.332395 8 35 0 -0.073313 1.678829 0.314167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5759334 0.2811342 0.2365753 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 729.6600950281 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= 665 LenP2D= 3905. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.40D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.029585 0.000108 -0.000366 Ang= -3.39 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) = -2352.36877126 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 665 LenP2D= 3905. 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 0.008306886 -0.000096051 -0.000511158 2 13 0.001173264 -0.000354461 -0.000405747 3 17 -0.000008791 0.002563035 0.002967440 4 17 0.000045870 -0.002381458 -0.002903002 5 17 -0.002578295 0.006170721 0.002460920 6 17 -0.002755395 -0.005932040 -0.002194484 7 35 -0.001967601 -0.002241581 -0.001799431 8 35 -0.002215937 0.002271835 0.002385462 ------------------------------------------------------------------- Cartesian Forces: Max 0.008306886 RMS 0.003073355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010925060 RMS 0.004770695 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.61D-03 DEPred=-3.54D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4000D+00 5.4230D-01 Trust test= 1.58D+00 RLast= 1.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03280 0.09740 0.10687 0.11377 0.14000 Eigenvalues --- 0.17088 0.17093 0.17125 0.17409 0.17956 Eigenvalues --- 0.18469 0.20651 0.20790 0.23660 0.30635 Eigenvalues --- 0.43308 0.68501 1.04610 RFO step: Lambda=-1.17278114D-02 EMin= 3.27963585D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23457461 RMS(Int)= 0.03587201 Iteration 2 RMS(Cart)= 0.07205447 RMS(Int)= 0.00634987 Iteration 3 RMS(Cart)= 0.00234825 RMS(Int)= 0.00602897 Iteration 4 RMS(Cart)= 0.00000725 RMS(Int)= 0.00602897 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00602897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94400 0.00274 0.11334 -0.03020 0.08315 4.02714 R2 3.94500 0.00253 0.10806 -0.02924 0.07881 4.02382 R3 4.73829 -0.00417 -0.06952 -0.01745 -0.08463 4.65365 R4 4.76272 -0.00475 -0.07294 -0.01922 -0.08984 4.67288 R5 3.98788 0.00132 0.07174 -0.03989 0.03185 4.01973 R6 3.99049 0.00094 0.06326 -0.03941 0.02385 4.01434 R7 4.91003 -0.00085 -0.05661 0.00261 -0.05621 4.85381 R8 4.89157 -0.00105 -0.04340 0.01153 -0.03412 4.85745 A1 2.06698 0.00324 0.03817 0.03455 0.07469 2.14168 A2 2.05259 -0.00471 -0.05314 -0.07171 -0.12394 1.92865 A3 1.86116 0.00112 0.02456 0.04171 0.06541 1.92657 A4 1.86793 0.00110 0.02665 0.04358 0.06984 1.93777 A5 2.04923 -0.00466 -0.05065 -0.06698 -0.11648 1.93275 A6 1.49296 0.00301 -0.00805 -0.00315 -0.00596 1.48700 A7 1.80934 0.01093 0.09821 0.07261 0.17872 1.98807 A8 1.60153 -0.00250 -0.00242 0.03007 0.04902 1.65054 A9 2.68509 -0.01062 -0.11776 -0.15484 -0.27057 2.41451 A10 2.67916 -0.01037 -0.11688 -0.15232 -0.26686 2.41230 A11 1.60823 -0.00238 -0.00145 0.03022 0.04772 1.65596 A12 1.43695 0.00154 -0.01598 -0.01225 -0.02163 1.41532 A13 1.67721 -0.00237 0.01319 0.00858 0.01590 1.69311 A14 1.67596 -0.00218 0.01090 0.00691 0.01179 1.68775 D1 -1.84750 -0.00252 -0.02237 -0.04492 -0.06940 -1.91690 D2 2.05825 -0.00391 -0.05631 -0.07274 -0.12889 1.92937 D3 0.01051 -0.00002 -0.00287 -0.00465 -0.00781 0.00270 D4 2.04025 -0.00394 -0.05317 -0.06843 -0.12121 1.91904 D5 -1.87595 -0.00243 -0.01903 -0.03780 -0.05853 -1.93448 D6 -0.01054 0.00002 0.00291 0.00469 0.00785 -0.00269 D7 2.68486 -0.01062 -0.11454 -0.15986 -0.27445 2.41040 D8 -1.39454 -0.00304 -0.02294 -0.11813 -0.13267 -1.52721 D9 -0.01029 0.00003 0.00286 0.00460 0.00768 -0.00262 D10 -1.35527 -0.00339 -0.03205 -0.13599 -0.15803 -1.51330 D11 2.69768 -0.01043 -0.11946 -0.16561 -0.28508 2.41260 D12 0.01024 -0.00003 -0.00284 -0.00458 -0.00763 0.00260 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.004771 0.000300 NO Maximum Displacement 0.929142 0.001800 NO RMS Displacement 0.296303 0.001200 NO Predicted change in Energy=-9.328378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.705381 -0.092797 0.001417 2 13 0 0.063499 -0.074373 -0.019422 3 17 0 -4.717199 1.610839 0.785839 4 17 0 -4.735896 -1.787517 -0.773135 5 17 0 1.220740 0.761673 1.557469 6 17 0 1.224619 -0.904792 -1.592584 7 35 0 -1.879865 -0.779773 1.504744 8 35 0 -1.898104 0.609747 -1.533131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.768982 0.000000 3 Cl 2.131073 5.132588 0.000000 4 Cl 2.129311 5.151421 3.738926 0.000000 5 Cl 5.236228 2.127150 6.047778 6.885609 0.000000 6 Cl 5.244528 2.124296 6.876809 6.080991 3.563700 7 Br 2.462607 2.568528 3.779194 3.789617 3.463032 8 Br 2.472783 2.570452 3.785116 3.791772 4.393414 6 7 8 6 Cl 0.000000 7 Br 4.387128 0.000000 8 Br 3.471133 3.340626 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 -1.884064 -0.003301 -0.003079 2 13 0 1.884912 0.001949 0.001073 3 17 0 -2.892205 -1.012095 1.580415 4 17 0 -2.918229 1.001447 -1.569909 5 17 0 3.039167 -1.679252 0.606073 6 17 0 3.048989 1.670779 -0.609309 7 35 0 -0.067328 -1.403525 -0.899335 8 35 0 -0.067880 1.413315 0.896548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5573038 0.2877764 0.2511636 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 728.1934803562 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= 669 LenP2D= 3922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.19D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985678 -0.168635 0.000313 -0.001022 Ang= -19.42 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) = -2352.38271966 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3922. 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 -0.005807611 0.000887350 -0.000432434 2 13 0.000684779 0.000308494 0.000348608 3 17 0.004457487 -0.009665577 -0.004212433 4 17 0.004595705 0.009275114 0.004086664 5 17 -0.004708784 0.001697610 -0.009350742 6 17 -0.004409485 -0.001870382 0.008745600 7 35 0.002748796 -0.009864445 0.006926657 8 35 0.002439113 0.009231837 -0.006111921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009864445 RMS 0.005713895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011680872 RMS 0.006260783 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.39D-02 DEPred=-9.33D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 2.4000D+00 2.1188D+00 Trust test= 1.50D+00 RLast= 7.06D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01239 0.09824 0.10743 0.13605 0.17086 Eigenvalues --- 0.17093 0.17120 0.17240 0.17868 0.18022 Eigenvalues --- 0.19288 0.20777 0.20945 0.23509 0.39911 Eigenvalues --- 0.43355 0.69200 1.04441 RFO step: Lambda=-1.10820842D-02 EMin= 1.23907148D-02 Quartic linear search produced a step of 0.75051. Iteration 1 RMS(Cart)= 0.26045967 RMS(Int)= 0.05654349 Iteration 2 RMS(Cart)= 0.11815234 RMS(Int)= 0.01427201 Iteration 3 RMS(Cart)= 0.00590724 RMS(Int)= 0.01327464 Iteration 4 RMS(Cart)= 0.00006716 RMS(Int)= 0.01327461 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.01327461 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01327461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02714 -0.01139 0.06240 -0.02463 0.03777 4.06492 R2 4.02382 -0.01109 0.05915 -0.02520 0.03395 4.05776 R3 4.65365 0.00253 -0.06352 0.00538 -0.05460 4.59905 R4 4.67288 0.00163 -0.06743 0.00393 -0.06005 4.61284 R5 4.01973 -0.00883 0.02391 -0.02854 -0.00463 4.01510 R6 4.01434 -0.00816 0.01790 -0.02588 -0.00798 4.00635 R7 4.85381 0.00035 -0.04219 0.00675 -0.03877 4.81504 R8 4.85745 -0.00018 -0.02561 0.00612 -0.02283 4.83462 A1 2.14168 -0.00175 0.05606 0.00874 0.06735 2.20903 A2 1.92865 -0.00116 -0.09301 -0.03922 -0.13271 1.79595 A3 1.92657 -0.00058 0.04909 0.01626 0.06755 1.99411 A4 1.93777 -0.00104 0.05242 0.01615 0.07122 2.00899 A5 1.93275 -0.00149 -0.08742 -0.03766 -0.12534 1.80741 A6 1.48700 0.00964 -0.00447 0.04678 0.05008 1.53709 A7 1.98807 0.00355 0.13413 0.05022 0.19616 2.18423 A8 1.65054 -0.00058 0.03679 0.03854 0.11970 1.77024 A9 2.41451 -0.00747 -0.20307 -0.12736 -0.33104 2.08347 A10 2.41230 -0.00757 -0.20028 -0.12529 -0.32537 2.08693 A11 1.65596 -0.00082 0.03582 0.03546 0.11234 1.76830 A12 1.41532 0.00970 -0.01624 0.04296 0.03580 1.45112 A13 1.69311 -0.00987 0.01193 -0.04523 -0.04181 1.65130 A14 1.68775 -0.00948 0.00885 -0.04449 -0.04412 1.64363 D1 -1.91690 -0.00279 -0.05209 -0.03600 -0.08753 -2.00443 D2 1.92937 0.00209 -0.09673 -0.02508 -0.11975 1.80961 D3 0.00270 0.00008 -0.00586 -0.00327 -0.00955 -0.00686 D4 1.91904 0.00217 -0.09097 -0.02079 -0.10953 1.80951 D5 -1.93448 -0.00249 -0.04392 -0.02947 -0.07242 -2.00690 D6 -0.00269 -0.00008 0.00589 0.00326 0.00952 0.00683 D7 2.41040 -0.00810 -0.20598 -0.13394 -0.33268 2.07773 D8 -1.52721 -0.01136 -0.09957 -0.12512 -0.19669 -1.72389 D9 -0.00262 -0.00008 0.00576 0.00318 0.00920 0.00659 D10 -1.51330 -0.01168 -0.11860 -0.13834 -0.22607 -1.73937 D11 2.41260 -0.00793 -0.21395 -0.13708 -0.34445 2.06816 D12 0.00260 0.00008 -0.00573 -0.00316 -0.00917 -0.00656 Item Value Threshold Converged? Maximum Force 0.011681 0.000450 NO RMS Force 0.006261 0.000300 NO Maximum Displacement 0.997823 0.001800 NO RMS Displacement 0.364892 0.001200 NO Predicted change in Energy=-1.019018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.617694 -0.094369 -0.002857 2 13 0 0.044584 -0.077828 -0.014568 3 17 0 -4.577691 1.418609 1.187257 4 17 0 -4.590046 -1.604896 -1.179136 5 17 0 1.027670 1.286347 1.284243 6 17 0 1.016643 -1.432817 -1.323694 7 35 0 -1.855872 -0.905354 1.467263 8 35 0 -1.875182 0.753315 -1.487310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.662335 0.000000 3 Cl 2.151061 5.004911 0.000000 4 Cl 2.147276 5.016767 3.839472 0.000000 5 Cl 5.014221 2.124698 5.607760 6.781317 0.000000 6 Cl 5.001313 2.120072 6.762549 5.611192 3.767667 7 Br 2.433714 2.548011 3.589917 3.868914 3.626551 8 Br 2.441008 2.558372 3.859984 3.609240 4.048726 6 7 8 6 Cl 0.000000 7 Br 4.039679 0.000000 8 Br 3.628855 3.388371 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 -1.799850 0.000190 -0.004980 2 13 0 1.862482 0.003693 -0.005681 3 17 0 -2.755017 -1.681991 0.935758 4 17 0 -2.777023 1.669144 -0.937998 5 17 0 2.849355 -1.721703 0.744942 6 17 0 2.830795 1.734567 -0.754779 7 35 0 -0.045675 -1.042642 -1.331003 8 35 0 -0.049527 1.041191 1.340829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5269988 0.3042461 0.2718495 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 735.2821314895 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 668 LenP2D= 3933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990290 -0.139013 -0.000175 -0.000966 Ang= -15.98 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) = -2352.39440476 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 668 LenP2D= 3933. 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 -0.012580025 0.001422584 -0.000107980 2 13 -0.005976817 0.001239144 0.000223159 3 17 0.003542872 -0.011019173 -0.011811467 4 17 0.003784269 0.010431935 0.011375981 5 17 -0.003341502 -0.005916542 -0.010126730 6 17 -0.002676491 0.004981837 0.009467028 7 35 0.008906883 -0.011908755 0.007299146 8 35 0.008340810 0.010768970 -0.006319137 ------------------------------------------------------------------- Cartesian Forces: Max 0.012580025 RMS 0.007889530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015866669 RMS 0.007278582 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.17D-02 DEPred=-1.02D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 3.5634D+00 2.5204D+00 Trust test= 1.15D+00 RLast= 8.40D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01605 0.09841 0.10766 0.15819 0.16880 Eigenvalues --- 0.17088 0.17093 0.17330 0.18064 0.18227 Eigenvalues --- 0.20288 0.20630 0.20953 0.23531 0.34087 Eigenvalues --- 0.43504 0.69699 1.04711 RFO step: Lambda=-6.54680933D-03 EMin= 1.60545178D-02 Quartic linear search produced a step of 0.18283. Iteration 1 RMS(Cart)= 0.11930457 RMS(Int)= 0.00553714 Iteration 2 RMS(Cart)= 0.00487100 RMS(Int)= 0.00315065 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00315065 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00315065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06492 -0.01587 0.00691 -0.03887 -0.03197 4.03295 R2 4.05776 -0.01528 0.00621 -0.03810 -0.03190 4.02587 R3 4.59905 0.00885 -0.00998 0.02188 0.01249 4.61154 R4 4.61284 0.00769 -0.01098 0.02067 0.01023 4.62307 R5 4.01510 -0.01154 -0.00085 -0.02734 -0.02819 3.98691 R6 4.00635 -0.01026 -0.00146 -0.02224 -0.02370 3.98266 R7 4.81504 -0.00264 -0.00709 0.00398 -0.00364 4.81140 R8 4.83462 -0.00328 -0.00417 -0.00433 -0.00905 4.82558 A1 2.20903 -0.00699 0.01231 -0.02404 -0.01160 2.19743 A2 1.79595 0.00425 -0.02426 0.01057 -0.01430 1.78164 A3 1.99411 -0.00184 0.01235 -0.00684 0.00598 2.00009 A4 2.00899 -0.00267 0.01302 -0.00954 0.00398 2.01298 A5 1.80741 0.00350 -0.02292 0.00816 -0.01532 1.79208 A6 1.53709 0.00884 0.00916 0.04405 0.05418 1.59127 A7 2.18423 -0.00360 0.03586 0.00627 0.04402 2.22824 A8 1.77024 0.00216 0.02188 0.02872 0.06025 1.83049 A9 2.08347 -0.00385 -0.06052 -0.05374 -0.11620 1.96727 A10 2.08693 -0.00414 -0.05949 -0.05342 -0.11470 1.97223 A11 1.76830 0.00210 0.02054 0.02759 0.05742 1.82573 A12 1.45112 0.01239 0.00655 0.04867 0.05667 1.50779 A13 1.65130 -0.01086 -0.00764 -0.04765 -0.05649 1.59481 A14 1.64363 -0.01036 -0.00807 -0.04507 -0.05440 1.58923 D1 -2.00443 -0.00032 -0.01600 -0.00460 -0.02015 -2.02458 D2 1.80961 0.00802 -0.02189 0.02864 0.00739 1.81700 D3 -0.00686 0.00016 -0.00175 -0.00051 -0.00229 -0.00915 D4 1.80951 0.00841 -0.02003 0.03170 0.01236 1.82187 D5 -2.00690 0.00011 -0.01324 -0.00131 -0.01406 -2.02096 D6 0.00683 -0.00016 0.00174 0.00053 0.00229 0.00912 D7 2.07773 -0.00210 -0.06082 -0.04710 -0.10446 1.97327 D8 -1.72389 -0.00957 -0.03596 -0.05989 -0.08845 -1.81234 D9 0.00659 -0.00015 0.00168 0.00050 0.00219 0.00878 D10 -1.73937 -0.00927 -0.04133 -0.06187 -0.09547 -1.83484 D11 2.06816 -0.00213 -0.06298 -0.04785 -0.10749 1.96066 D12 -0.00656 0.00014 -0.00168 -0.00050 -0.00219 -0.00876 Item Value Threshold Converged? Maximum Force 0.015867 0.000450 NO RMS Force 0.007279 0.000300 NO Maximum Displacement 0.256410 0.001800 NO RMS Displacement 0.119487 0.001200 NO Predicted change in Energy=-4.239885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.559225 -0.093204 -0.003195 2 13 0 0.009503 -0.078313 -0.012964 3 17 0 -4.527286 1.331265 1.257093 4 17 0 -4.530403 -1.519484 -1.252647 5 17 0 0.947859 1.412167 1.148557 6 17 0 0.930731 -1.561349 -1.193484 7 35 0 -1.840882 -0.998040 1.474557 8 35 0 -1.857884 0.849965 -1.486721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.568773 0.000000 3 Cl 2.134146 4.917561 0.000000 4 Cl 2.130397 4.921842 3.798101 0.000000 5 Cl 4.889425 2.109780 5.476818 6.661209 0.000000 6 Cl 4.871545 2.107531 6.645487 5.461615 3.785135 7 Br 2.440324 2.546083 3.562263 3.865626 3.700331 8 Br 2.446422 2.553585 3.858222 3.579306 3.890110 6 7 8 6 Cl 0.000000 7 Br 3.888136 0.000000 8 Br 3.698216 3.490642 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 -1.744350 0.002313 -0.003344 2 13 0 1.824420 0.001826 -0.007484 3 17 0 -2.709152 -1.701178 0.846276 4 17 0 -2.718794 1.698580 -0.846984 5 17 0 2.766668 -1.637190 0.928981 6 17 0 2.741824 1.653589 -0.941152 7 35 0 -0.035619 -1.026776 -1.409188 8 35 0 -0.033243 1.018536 1.419465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5138453 0.3078264 0.2843491 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 742.6365982994 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000493 -0.000281 0.000422 Ang= -0.08 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) = -2352.40001669 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3952. 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 -0.010408128 0.001348954 0.000081269 2 13 -0.008833873 0.000915075 -0.000123420 3 17 0.001610194 -0.006521089 -0.009826763 4 17 0.001696427 0.005934300 0.009323215 5 17 -0.000893572 -0.005202184 -0.006024888 6 17 -0.000482903 0.004532241 0.005849365 7 35 0.008959396 -0.007627662 0.002042263 8 35 0.008352459 0.006620365 -0.001321042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010408128 RMS 0.005890864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010886126 RMS 0.005143672 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.61D-03 DEPred=-4.24D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 4.2388D+00 9.1207D-01 Trust test= 1.32D+00 RLast= 3.04D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02888 0.08195 0.09837 0.11094 0.16354 Eigenvalues --- 0.16731 0.17089 0.17094 0.17379 0.18473 Eigenvalues --- 0.20123 0.20362 0.20849 0.22979 0.26218 Eigenvalues --- 0.43470 0.68621 1.05079 RFO step: Lambda=-5.79453939D-03 EMin= 2.88776004D-02 Quartic linear search produced a step of 0.77165. Iteration 1 RMS(Cart)= 0.07471532 RMS(Int)= 0.00309837 Iteration 2 RMS(Cart)= 0.00253677 RMS(Int)= 0.00206824 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00206824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00206824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03295 -0.01089 -0.02467 -0.06106 -0.08573 3.94723 R2 4.02587 -0.01021 -0.02461 -0.05610 -0.08072 3.94515 R3 4.61154 0.00743 0.00964 0.03951 0.04919 4.66073 R4 4.62307 0.00640 0.00790 0.03923 0.04706 4.67013 R5 3.98691 -0.00739 -0.02175 -0.02689 -0.04864 3.93826 R6 3.98266 -0.00668 -0.01829 -0.02255 -0.04084 3.94182 R7 4.81140 -0.00422 -0.00281 0.00702 0.00427 4.81567 R8 4.82558 -0.00461 -0.00698 -0.00939 -0.01641 4.80917 A1 2.19743 -0.00657 -0.00895 -0.06228 -0.07132 2.12611 A2 1.78164 0.00619 -0.01104 0.08212 0.07222 1.85386 A3 2.00009 -0.00235 0.00461 -0.04431 -0.04229 1.95780 A4 2.01298 -0.00304 0.00307 -0.04973 -0.04895 1.96402 A5 1.79208 0.00553 -0.01182 0.07562 0.06514 1.85723 A6 1.59127 0.00252 0.04181 0.01360 0.05487 1.64613 A7 2.22824 -0.00501 0.03396 -0.08579 -0.05171 2.17653 A8 1.83049 0.00249 0.04649 -0.01844 0.03194 1.86243 A9 1.96727 -0.00117 -0.08966 0.07211 -0.02076 1.94652 A10 1.97223 -0.00161 -0.08851 0.06732 -0.02442 1.94781 A11 1.82573 0.00266 0.04431 -0.01636 0.03186 1.85758 A12 1.50779 0.00685 0.04373 0.02899 0.07359 1.58138 A13 1.59481 -0.00485 -0.04359 -0.02318 -0.06674 1.52807 A14 1.58923 -0.00452 -0.04198 -0.01935 -0.06169 1.52754 D1 -2.02458 0.00119 -0.01555 0.03562 0.01735 -2.00723 D2 1.81700 0.00714 0.00570 0.08748 0.09140 1.90841 D3 -0.00915 0.00017 -0.00177 0.00357 0.00190 -0.00724 D4 1.82187 0.00757 0.00954 0.08800 0.09591 1.91777 D5 -2.02096 0.00157 -0.01085 0.03419 0.02087 -2.00009 D6 0.00912 -0.00017 0.00177 -0.00353 -0.00187 0.00725 D7 1.97327 0.00054 -0.08061 0.07813 0.00118 1.97445 D8 -1.81234 -0.00586 -0.06825 -0.00072 -0.06500 -1.87734 D9 0.00878 -0.00015 0.00169 -0.00336 -0.00177 0.00701 D10 -1.83484 -0.00536 -0.07367 0.00811 -0.06160 -1.89644 D11 1.96066 0.00035 -0.08295 0.07972 0.00047 1.96113 D12 -0.00876 0.00014 -0.00169 0.00335 0.00176 -0.00700 Item Value Threshold Converged? Maximum Force 0.010886 0.000450 NO RMS Force 0.005144 0.000300 NO Maximum Displacement 0.204991 0.001800 NO RMS Displacement 0.075464 0.001200 NO Predicted change in Energy=-4.563511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.512335 -0.090306 -0.000587 2 13 0 -0.042509 -0.076090 -0.014525 3 17 0 -4.531982 1.324848 1.148617 4 17 0 -4.523294 -1.512460 -1.146826 5 17 0 0.934746 1.374188 1.119005 6 17 0 0.915080 -1.525676 -1.168986 7 35 0 -1.826485 -1.101734 1.488649 8 35 0 -1.840810 0.950237 -1.494150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469882 0.000000 3 Cl 2.088782 4.844676 0.000000 4 Cl 2.087684 4.839700 3.649582 0.000000 5 Cl 4.814016 2.084040 5.467031 6.577000 0.000000 6 Cl 4.798692 2.085919 6.570179 5.438435 3.693846 7 Br 2.466353 2.548342 3.650156 3.793047 3.727093 8 Br 2.471327 2.544901 3.790377 3.658036 3.835626 6 7 8 6 Cl 0.000000 7 Br 3.841735 0.000000 8 Br 3.718979 3.620481 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 -1.701026 0.002195 -0.001434 2 13 0 1.768853 -0.001398 -0.003873 3 17 0 -2.719987 -1.333570 1.239718 4 17 0 -2.712671 1.345013 -1.239109 5 17 0 2.746991 -1.335522 1.263637 6 17 0 2.725625 1.344784 -1.278016 7 35 0 -0.027572 -1.334025 -1.224940 8 35 0 -0.017029 1.323672 1.233599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5111669 0.3054461 0.2906737 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 751.1703523991 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= 679 LenP2D= 3979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993288 0.115665 -0.000029 0.001023 Ang= 13.28 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) = -2352.40471358 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3979. 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 -0.001150459 0.000577035 -0.000013676 2 13 -0.010094782 -0.000306511 -0.000382103 3 17 -0.001850116 0.002655278 0.000192068 4 17 -0.001804345 -0.002878847 -0.000357486 5 17 0.001686275 0.001456943 -0.000124868 6 17 0.001477307 -0.001222685 0.000619850 7 35 0.006156793 -0.000343800 -0.004390373 8 35 0.005579325 0.000062587 0.004456587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094782 RMS 0.003184074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005499596 RMS 0.002260115 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -4.70D-03 DEPred=-4.56D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 4.2388D+00 9.0148D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02895 0.07267 0.09812 0.11653 0.15815 Eigenvalues --- 0.17089 0.17094 0.17357 0.17515 0.19039 Eigenvalues --- 0.19807 0.20233 0.20660 0.22811 0.29727 Eigenvalues --- 0.43782 0.68249 1.05465 RFO step: Lambda=-7.19454594D-04 EMin= 2.89548890D-02 Quartic linear search produced a step of 0.09301. Iteration 1 RMS(Cart)= 0.02508778 RMS(Int)= 0.00033555 Iteration 2 RMS(Cart)= 0.00025519 RMS(Int)= 0.00020038 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94723 0.00281 -0.00797 0.01053 0.00256 3.94978 R2 3.94515 0.00303 -0.00751 0.01200 0.00449 3.94964 R3 4.66073 0.00231 0.00458 -0.00777 -0.00321 4.65752 R4 4.67013 0.00182 0.00438 -0.00959 -0.00524 4.66489 R5 3.93826 0.00174 -0.00452 0.00464 0.00011 3.93838 R6 3.94182 0.00118 -0.00380 0.00125 -0.00255 3.93926 R7 4.81567 -0.00550 0.00040 -0.02132 -0.02089 4.79478 R8 4.80917 -0.00523 -0.00153 -0.02397 -0.02547 4.78369 A1 2.12611 -0.00089 -0.00663 -0.00518 -0.01176 2.11434 A2 1.85386 0.00335 0.00672 0.01284 0.01977 1.87363 A3 1.95780 -0.00128 -0.00393 -0.00851 -0.01272 1.94508 A4 1.96402 -0.00151 -0.00455 -0.01012 -0.01491 1.94912 A5 1.85723 0.00312 0.00606 0.01150 0.01779 1.87502 A6 1.64613 -0.00360 0.00510 0.00003 0.00503 1.65117 A7 2.17653 -0.00191 -0.00481 0.00068 -0.00408 2.17245 A8 1.86243 0.00204 0.00297 0.02157 0.02481 1.88724 A9 1.94652 -0.00074 -0.00193 -0.02362 -0.02586 1.92066 A10 1.94781 -0.00112 -0.00227 -0.02639 -0.02898 1.91883 A11 1.85758 0.00241 0.00296 0.02211 0.02536 1.88295 A12 1.58138 -0.00022 0.00685 0.00578 0.01271 1.59410 A13 1.52807 0.00189 -0.00621 -0.00335 -0.00954 1.51854 A14 1.52754 0.00193 -0.00574 -0.00245 -0.00820 1.51934 D1 -2.00723 0.00199 0.00161 0.00637 0.00764 -1.99958 D2 1.90841 0.00149 0.00850 0.01053 0.01880 1.92720 D3 -0.00724 0.00007 0.00018 0.00011 0.00030 -0.00694 D4 1.91777 0.00168 0.00892 0.01216 0.02085 1.93862 D5 -2.00009 0.00215 0.00194 0.00812 0.00975 -1.99034 D6 0.00725 -0.00007 -0.00017 -0.00011 -0.00030 0.00696 D7 1.97445 -0.00063 0.00011 -0.02009 -0.01961 1.95484 D8 -1.87734 -0.00242 -0.00605 -0.02281 -0.02856 -1.90591 D9 0.00701 -0.00006 -0.00016 -0.00009 -0.00027 0.00675 D10 -1.89644 -0.00195 -0.00573 -0.02239 -0.02785 -1.92429 D11 1.96113 -0.00087 0.00004 -0.02280 -0.02238 1.93875 D12 -0.00700 0.00006 0.00016 0.00009 0.00026 -0.00674 Item Value Threshold Converged? Maximum Force 0.005500 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.062951 0.001800 NO RMS Displacement 0.025137 0.001200 NO Predicted change in Energy=-3.988912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.498955 -0.089350 -0.000169 2 13 0 -0.055326 -0.075035 -0.015497 3 17 0 -4.532211 1.323967 1.141578 4 17 0 -4.519559 -1.512430 -1.141028 5 17 0 0.927500 1.392157 1.091244 6 17 0 0.903637 -1.544636 -1.140702 7 35 0 -1.818941 -1.135046 1.469045 8 35 0 -1.833733 0.983381 -1.473275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.443692 0.000000 3 Cl 2.090136 4.830996 0.000000 4 Cl 2.090059 4.823100 3.640823 0.000000 5 Cl 4.793698 2.084101 5.460369 6.564306 0.000000 6 Cl 4.775091 2.084569 6.556381 5.423292 3.688754 7 Br 2.464653 2.537287 3.676386 3.774684 3.751323 8 Br 2.468553 2.531421 3.772961 3.681456 3.790549 6 7 8 6 Cl 0.000000 7 Br 3.793544 0.000000 8 Br 3.740945 3.625631 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 -1.689235 0.001329 -0.000470 2 13 0 1.754456 -0.000120 -0.002647 3 17 0 -2.721384 -1.261141 1.307011 4 17 0 -2.710949 1.272994 -1.307113 5 17 0 2.738771 -1.241709 1.351257 6 17 0 2.711966 1.251396 -1.367311 7 35 0 -0.021466 -1.372792 -1.185736 8 35 0 -0.011699 1.361881 1.194741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113244 0.3047521 0.2936306 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 752.3686869687 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= 679 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.023066 -0.000033 -0.000110 Ang= 2.64 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) = -2352.40531593 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3983. 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 -0.002960253 0.000195237 -0.000072151 2 13 -0.008321547 -0.000169612 0.000006064 3 17 -0.001216246 0.002205919 0.000429225 4 17 -0.001091462 -0.002205761 -0.000440847 5 17 0.001687499 0.001246880 0.000510063 6 17 0.001717780 -0.001279632 -0.000328404 7 35 0.005354968 0.000583109 -0.003475355 8 35 0.004829260 -0.000576139 0.003371404 ------------------------------------------------------------------- Cartesian Forces: Max 0.008321547 RMS 0.002710600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004506703 RMS 0.001908350 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.02D-04 DEPred=-3.99D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 4.2388D+00 2.8356D-01 Trust test= 1.51D+00 RLast= 9.45D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03700 0.04355 0.09807 0.11635 0.15739 Eigenvalues --- 0.16715 0.17090 0.17100 0.17518 0.19107 Eigenvalues --- 0.19696 0.20024 0.20522 0.22260 0.25649 Eigenvalues --- 0.41716 0.63773 1.05490 RFO step: Lambda=-5.49521944D-04 EMin= 3.70014726D-02 Quartic linear search produced a step of 1.41224. Iteration 1 RMS(Cart)= 0.03870878 RMS(Int)= 0.00067495 Iteration 2 RMS(Cart)= 0.00058790 RMS(Int)= 0.00025194 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94978 0.00233 0.00361 0.00347 0.00708 3.95686 R2 3.94964 0.00228 0.00634 0.00237 0.00871 3.95835 R3 4.65752 0.00229 -0.00454 0.00427 -0.00031 4.65721 R4 4.66489 0.00200 -0.00740 0.00363 -0.00382 4.66107 R5 3.93838 0.00194 0.00016 0.00808 0.00824 3.94662 R6 3.93926 0.00187 -0.00360 0.01005 0.00645 3.94571 R7 4.79478 -0.00451 -0.02950 -0.01037 -0.03983 4.75495 R8 4.78369 -0.00409 -0.03598 -0.01458 -0.05052 4.73318 A1 2.11434 -0.00008 -0.01661 -0.00365 -0.01991 2.09443 A2 1.87363 0.00246 0.02792 0.02266 0.05084 1.92448 A3 1.94508 -0.00080 -0.01796 -0.01345 -0.03117 1.91391 A4 1.94912 -0.00090 -0.02105 -0.01430 -0.03507 1.91405 A5 1.87502 0.00232 0.02512 0.02113 0.04648 1.92150 A6 1.65117 -0.00399 0.00711 -0.01615 -0.00910 1.64207 A7 2.17245 -0.00176 -0.00576 -0.02647 -0.03201 2.14044 A8 1.88724 0.00121 0.03504 -0.00350 0.03199 1.91923 A9 1.92066 0.00019 -0.03652 0.02372 -0.01317 1.90749 A10 1.91883 0.00002 -0.04092 0.02184 -0.01945 1.89938 A11 1.88295 0.00156 0.03582 -0.00136 0.03499 1.91794 A12 1.59410 -0.00099 0.01795 -0.00819 0.00990 1.60400 A13 1.51854 0.00250 -0.01347 0.01168 -0.00183 1.51671 A14 1.51934 0.00248 -0.01159 0.01267 0.00104 1.52038 D1 -1.99958 0.00183 0.01079 0.01614 0.02689 -1.97269 D2 1.92720 0.00055 0.02655 0.01330 0.03990 1.96710 D3 -0.00694 0.00002 0.00043 0.00078 0.00122 -0.00572 D4 1.93862 0.00070 0.02944 0.01372 0.04316 1.98178 D5 -1.99034 0.00192 0.01378 0.01586 0.02965 -1.96068 D6 0.00696 -0.00002 -0.00042 -0.00077 -0.00121 0.00575 D7 1.95484 0.00002 -0.02770 0.02101 -0.00613 1.94871 D8 -1.90591 -0.00131 -0.04034 0.00060 -0.03931 -1.94522 D9 0.00675 -0.00001 -0.00038 -0.00072 -0.00112 0.00562 D10 -1.92429 -0.00093 -0.03934 0.00401 -0.03497 -1.95926 D11 1.93875 -0.00008 -0.03160 0.02079 -0.01025 1.92850 D12 -0.00674 0.00001 0.00037 0.00072 0.00112 -0.00562 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.083457 0.001800 NO RMS Displacement 0.038767 0.001200 NO Predicted change in Energy=-5.073431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.496807 -0.087790 0.001141 2 13 0 -0.071323 -0.072607 -0.018163 3 17 0 -4.553540 1.349513 1.097415 4 17 0 -4.534244 -1.538198 -1.097804 5 17 0 0.944764 1.386377 1.077557 6 17 0 0.916933 -1.540839 -1.126003 7 35 0 -1.808709 -1.178230 1.427662 8 35 0 -1.824663 1.024782 -1.430608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425571 0.000000 3 Cl 2.093882 4.832929 0.000000 4 Cl 2.094670 4.819880 3.627428 0.000000 5 Cl 4.802019 2.088461 5.498463 6.580643 0.000000 6 Cl 4.781517 2.087981 6.574481 5.451251 3.664020 7 Br 2.464487 2.516211 3.746017 3.733109 3.779073 8 Br 2.466534 2.504689 3.734049 3.744524 3.753847 6 7 8 6 Cl 0.000000 7 Br 3.752575 0.000000 8 Br 3.767167 3.608771 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 -1.689540 0.000443 0.000306 2 13 0 1.736030 0.001881 -0.002344 3 17 0 -2.745282 0.971692 1.525568 4 17 0 -2.727969 -0.970227 -1.538235 5 17 0 2.753162 0.981833 1.536099 6 17 0 2.723219 -0.993938 -1.549427 7 35 0 -0.012971 -1.528312 0.962450 8 35 0 -0.005817 1.532617 -0.949066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5163922 0.3024577 0.2936888 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 752.2486871029 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.796475 0.604671 0.000154 -0.000193 Ang= 74.41 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) = -2352.40593415 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3985. 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 -0.005479480 -0.000344805 0.000003448 2 13 -0.003208836 -0.000375808 0.000528334 3 17 0.000218964 0.000792770 0.000731300 4 17 0.000299176 -0.000583788 -0.000639615 5 17 0.000576778 0.000530808 0.000649830 6 17 0.000818733 -0.000648952 -0.000768298 7 35 0.003624387 0.001420173 -0.001178937 8 35 0.003150278 -0.000790398 0.000673938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479480 RMS 0.001746137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233311 RMS 0.001240363 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.18D-04 DEPred=-5.07D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.2388D+00 4.6199D-01 Trust test= 1.22D+00 RLast= 1.54D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03790 0.04438 0.09792 0.11375 0.15409 Eigenvalues --- 0.15669 0.17091 0.17099 0.17621 0.19086 Eigenvalues --- 0.19280 0.19683 0.20326 0.21735 0.23934 Eigenvalues --- 0.41177 0.62605 1.05439 RFO step: Lambda=-2.12001240D-04 EMin= 3.78957638D-02 Quartic linear search produced a step of 0.08650. Iteration 1 RMS(Cart)= 0.01359610 RMS(Int)= 0.00005080 Iteration 2 RMS(Cart)= 0.00004304 RMS(Int)= 0.00002638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 0.00082 0.00061 0.00486 0.00547 3.96234 R2 3.95835 0.00059 0.00075 0.00403 0.00479 3.96314 R3 4.65721 0.00212 -0.00003 0.00374 0.00372 4.66093 R4 4.66107 0.00224 -0.00033 0.00379 0.00347 4.66454 R5 3.94662 0.00099 0.00071 0.00396 0.00467 3.95129 R6 3.94571 0.00125 0.00056 0.00447 0.00503 3.95074 R7 4.75495 -0.00253 -0.00344 -0.00201 -0.00546 4.74949 R8 4.73318 -0.00171 -0.00437 -0.00259 -0.00697 4.72621 A1 2.09443 0.00129 -0.00172 0.00746 0.00575 2.10018 A2 1.92448 0.00002 0.00440 0.00038 0.00474 1.92922 A3 1.91391 0.00031 -0.00270 0.00005 -0.00261 1.91130 A4 1.91405 0.00050 -0.00303 0.00084 -0.00217 1.91188 A5 1.92150 0.00006 0.00402 0.00045 0.00443 1.92593 A6 1.64207 -0.00323 -0.00079 -0.01426 -0.01502 1.62704 A7 2.14044 -0.00036 -0.00277 -0.00575 -0.00851 2.13193 A8 1.91923 -0.00006 0.00277 -0.00306 -0.00025 1.91898 A9 1.90749 0.00049 -0.00114 0.00968 0.00853 1.91601 A10 1.89938 0.00077 -0.00168 0.01050 0.00880 1.90818 A11 1.91794 0.00016 0.00303 -0.00166 0.00142 1.91936 A12 1.60400 -0.00122 0.00086 -0.01105 -0.01022 1.59378 A13 1.51671 0.00232 -0.00016 0.01258 0.01242 1.52913 A14 1.52038 0.00213 0.00009 0.01273 0.01282 1.53320 D1 -1.97269 0.00098 0.00233 0.00590 0.00826 -1.96443 D2 1.96710 -0.00124 0.00345 -0.00537 -0.00186 1.96524 D3 -0.00572 -0.00007 0.00011 -0.00008 0.00003 -0.00570 D4 1.98178 -0.00120 0.00373 -0.00547 -0.00169 1.98009 D5 -1.96068 0.00089 0.00256 0.00514 0.00774 -1.95295 D6 0.00575 0.00007 -0.00010 0.00008 -0.00002 0.00572 D7 1.94871 0.00010 -0.00053 0.00554 0.00504 1.95374 D8 -1.94522 0.00023 -0.00340 0.00426 0.00091 -1.94431 D9 0.00562 0.00007 -0.00010 0.00009 -0.00001 0.00561 D10 -1.95926 0.00038 -0.00302 0.00581 0.00283 -1.95644 D11 1.92850 0.00030 -0.00089 0.00652 0.00565 1.93415 D12 -0.00562 -0.00007 0.00010 -0.00009 0.00001 -0.00561 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.031857 0.001800 NO RMS Displacement 0.013595 0.001200 NO Predicted change in Energy=-1.099898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.511874 -0.087990 0.001432 2 13 0 -0.064689 -0.072615 -0.018924 3 17 0 -4.564442 1.360264 1.092827 4 17 0 -4.545743 -1.548105 -1.092843 5 17 0 0.959247 1.378429 1.084717 6 17 0 0.933791 -1.532904 -1.133094 7 35 0 -1.808836 -1.171235 1.419051 8 35 0 -1.825041 1.017164 -1.421971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.447280 0.000000 3 Cl 2.096779 4.851485 0.000000 4 Cl 2.097203 4.838411 3.638147 0.000000 5 Cl 4.828541 2.090932 5.523725 6.603884 0.000000 6 Cl 4.810288 2.090641 6.599675 5.479703 3.659944 7 Br 2.466455 2.513322 3.756098 3.733939 3.778207 8 Br 2.468369 2.501000 3.734467 3.753818 3.763809 6 7 8 6 Cl 0.000000 7 Br 3.763808 0.000000 8 Br 3.767951 3.586190 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 -1.704759 -0.000108 0.000197 2 13 0 1.742518 0.001454 -0.003492 3 17 0 -2.756837 1.481957 1.045711 4 17 0 -2.739111 -1.486095 -1.058207 5 17 0 2.766855 1.478672 1.064476 6 17 0 2.740571 -1.493066 -1.071705 7 35 0 -0.012936 -1.050062 1.455783 8 35 0 -0.006664 1.058564 -1.444978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193472 0.3000986 0.2926806 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 750.6944924892 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981645 0.190716 0.000067 -0.000160 Ang= 21.99 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) = -2352.40608034 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3983. 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 -0.005217184 -0.000279449 0.000089289 2 13 -0.002443248 -0.000451400 0.000569149 3 17 0.000639643 -0.000130525 0.000132765 4 17 0.000650506 0.000253622 -0.000095105 5 17 0.000039589 0.000159061 0.000185195 6 17 0.000219777 -0.000206996 -0.000278294 7 35 0.003292655 0.000783369 -0.000380851 8 35 0.002818261 -0.000127682 -0.000222149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217184 RMS 0.001508046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220260 RMS 0.000857654 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.46D-04 DEPred=-1.10D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 4.2388D+00 1.1084D-01 Trust test= 1.33D+00 RLast= 3.69D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03781 0.04587 0.09534 0.09820 0.12190 Eigenvalues --- 0.15741 0.17091 0.17109 0.17531 0.17761 Eigenvalues --- 0.18970 0.19707 0.20213 0.21726 0.25648 Eigenvalues --- 0.39342 0.58367 1.05341 RFO step: Lambda=-1.06156385D-04 EMin= 3.78107366D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03039509 RMS(Int)= 0.00029476 Iteration 2 RMS(Cart)= 0.00024149 RMS(Int)= 0.00017224 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96234 -0.00034 0.01095 -0.00907 0.00188 3.96421 R2 3.96314 -0.00045 0.00957 -0.00869 0.00089 3.96403 R3 4.66093 0.00204 0.00744 0.00988 0.01740 4.67832 R4 4.66454 0.00222 0.00694 0.00984 0.01686 4.68141 R5 3.95129 0.00023 0.00934 -0.00179 0.00755 3.95884 R6 3.95074 0.00040 0.01005 -0.00172 0.00833 3.95907 R7 4.74949 -0.00221 -0.01092 -0.00297 -0.01399 4.73550 R8 4.72621 -0.00134 -0.01394 -0.00559 -0.01961 4.70660 A1 2.10018 0.00096 0.01150 0.00328 0.01470 2.11488 A2 1.92922 -0.00030 0.00949 0.00374 0.01279 1.94201 A3 1.91130 0.00028 -0.00522 -0.00415 -0.00931 1.90199 A4 1.91188 0.00044 -0.00433 -0.00375 -0.00804 1.90384 A5 1.92593 -0.00026 0.00887 0.00314 0.01160 1.93753 A6 1.62704 -0.00180 -0.03005 -0.00403 -0.03387 1.59317 A7 2.13193 0.00005 -0.01703 -0.00670 -0.02373 2.10819 A8 1.91898 -0.00019 -0.00050 0.00084 0.00057 1.91956 A9 1.91601 -0.00002 0.01705 0.00128 0.01835 1.93436 A10 1.90818 0.00024 0.01761 0.00249 0.02016 1.92834 A11 1.91936 -0.00006 0.00284 0.00243 0.00549 1.92485 A12 1.59378 -0.00004 -0.02043 0.00227 -0.01838 1.57540 A13 1.52913 0.00103 0.02484 0.00061 0.02543 1.55456 A14 1.53320 0.00081 0.02564 0.00115 0.02682 1.56001 D1 -1.96443 0.00047 0.01652 0.00565 0.02235 -1.94208 D2 1.96524 -0.00097 -0.00373 0.00116 -0.00223 1.96301 D3 -0.00570 -0.00005 0.00005 0.00020 0.00026 -0.00544 D4 1.98009 -0.00095 -0.00337 0.00132 -0.00168 1.97841 D5 -1.95295 0.00039 0.01547 0.00492 0.02054 -1.93241 D6 0.00572 0.00005 -0.00005 -0.00020 -0.00025 0.00547 D7 1.95374 -0.00001 0.01008 0.00224 0.01233 1.96607 D8 -1.94431 0.00010 0.00181 -0.00407 -0.00206 -1.94637 D9 0.00561 0.00006 -0.00002 -0.00018 -0.00021 0.00541 D10 -1.95644 0.00017 0.00565 -0.00184 0.00404 -1.95240 D11 1.93415 0.00018 0.01131 0.00417 0.01545 1.94960 D12 -0.00561 -0.00006 0.00002 0.00018 0.00020 -0.00540 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.072881 0.001800 NO RMS Displacement 0.030423 0.001200 NO Predicted change in Energy=-1.835761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.547644 -0.088454 0.002525 2 13 0 -0.053886 -0.073027 -0.021088 3 17 0 -4.585894 1.384290 1.076634 4 17 0 -4.569776 -1.569193 -1.075847 5 17 0 0.989748 1.356996 1.098994 6 17 0 0.972358 -1.510842 -1.147477 7 35 0 -1.808044 -1.160552 1.400131 8 35 0 -1.824449 1.003789 -1.402675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.493872 0.000000 3 Cl 2.097772 4.885474 0.000000 4 Cl 2.097672 4.872811 3.654654 0.000000 5 Cl 4.886666 2.094928 5.575753 6.648370 0.000000 6 Cl 4.876076 2.095052 6.650009 5.542905 3.642998 7 Br 2.475663 2.505921 3.781180 3.731571 3.775761 8 Br 2.477294 2.490624 3.730594 3.776754 3.781906 6 7 8 6 Cl 0.000000 7 Br 3.787300 0.000000 8 Br 3.769698 3.541237 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 -1.741295 -0.001362 0.000860 2 13 0 1.752570 0.000940 -0.005589 3 17 0 -2.780505 1.751506 0.498998 4 17 0 -2.762431 -1.760785 -0.510941 5 17 0 2.794828 1.726986 0.562904 6 17 0 2.780160 -1.737016 -0.564882 7 35 0 -0.012457 -0.531644 1.691666 8 35 0 -0.007299 0.541180 -1.683149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5262124 0.2955549 0.2902584 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 747.9483689888 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3970. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987093 0.160145 0.000127 -0.000444 Ang= 18.43 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) = -2352.40609118 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3970. 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 -0.002567229 -0.000189361 0.000239227 2 13 -0.000693868 -0.000615183 0.000754441 3 17 0.000737865 -0.001084675 -0.000176489 4 17 0.000657674 0.001061080 0.000153729 5 17 -0.000955640 -0.000218921 -0.000388194 6 17 -0.000951368 0.000302103 0.000343975 7 35 0.002151186 -0.000394010 0.001137457 8 35 0.001621380 0.001138967 -0.002064146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567229 RMS 0.001078908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312157 RMS 0.000995555 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.08D-05 DEPred=-1.84D-05 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 4.2388D+00 2.5967D-01 Trust test= 5.90D-01 RLast= 8.66D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03769 0.04458 0.08446 0.09820 0.12342 Eigenvalues --- 0.15892 0.17091 0.17111 0.17409 0.17578 Eigenvalues --- 0.18703 0.19830 0.20141 0.22366 0.25654 Eigenvalues --- 0.39007 0.57366 1.05162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.92532601D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51677 0.48323 Iteration 1 RMS(Cart)= 0.02004622 RMS(Int)= 0.00011770 Iteration 2 RMS(Cart)= 0.00012258 RMS(Int)= 0.00003593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96421 -0.00122 -0.00091 -0.00248 -0.00339 3.96083 R2 3.96403 -0.00115 -0.00043 -0.00284 -0.00326 3.96076 R3 4.67832 0.00141 -0.00841 0.00599 -0.00244 4.67588 R4 4.68141 0.00176 -0.00815 0.00604 -0.00213 4.67928 R5 3.95884 -0.00083 -0.00365 -0.00039 -0.00403 3.95481 R6 3.95907 -0.00086 -0.00403 0.00031 -0.00372 3.95535 R7 4.73550 -0.00141 0.00676 -0.00167 0.00511 4.74061 R8 4.70660 -0.00030 0.00948 -0.00197 0.00753 4.71412 A1 2.11488 0.00028 -0.00710 0.00511 -0.00196 2.11292 A2 1.94201 -0.00106 -0.00618 -0.00459 -0.01067 1.93134 A3 1.90199 0.00033 0.00450 0.00185 0.00638 1.90837 A4 1.90384 0.00039 0.00389 0.00250 0.00642 1.91026 A5 1.93753 -0.00101 -0.00561 -0.00441 -0.00993 1.92760 A6 1.59317 0.00129 0.01637 -0.00277 0.01354 1.60672 A7 2.10819 0.00121 0.01147 0.00377 0.01525 2.12345 A8 1.91956 -0.00060 -0.00028 0.00278 0.00248 1.92204 A9 1.93436 -0.00108 -0.00887 -0.00654 -0.01542 1.91894 A10 1.92834 -0.00093 -0.00974 -0.00509 -0.01486 1.91348 A11 1.92485 -0.00070 -0.00265 0.00342 0.00075 1.92560 A12 1.57540 0.00231 0.00888 0.00064 0.00959 1.58500 A13 1.55456 -0.00164 -0.01229 0.00104 -0.01126 1.54330 A14 1.56001 -0.00196 -0.01296 0.00109 -0.01188 1.54813 D1 -1.94208 -0.00073 -0.01080 -0.00032 -0.01113 -1.95321 D2 1.96301 -0.00053 0.00108 -0.00565 -0.00464 1.95837 D3 -0.00544 -0.00001 -0.00012 -0.00028 -0.00041 -0.00584 D4 1.97841 -0.00058 0.00081 -0.00538 -0.00464 1.97377 D5 -1.93241 -0.00078 -0.00993 -0.00051 -0.01043 -1.94284 D6 0.00547 0.00001 0.00012 0.00028 0.00040 0.00588 D7 1.96607 -0.00033 -0.00596 -0.00606 -0.01200 1.95407 D8 -1.94637 -0.00003 0.00100 -0.00287 -0.00189 -1.94827 D9 0.00541 0.00001 0.00010 0.00029 0.00039 0.00580 D10 -1.95240 -0.00014 -0.00195 -0.00254 -0.00451 -1.95691 D11 1.94960 -0.00020 -0.00746 -0.00499 -0.01243 1.93717 D12 -0.00540 -0.00001 -0.00010 -0.00029 -0.00039 -0.00579 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.038792 0.001800 NO RMS Displacement 0.020060 0.001200 NO Predicted change in Energy=-9.007479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.533328 -0.088429 0.002083 2 13 0 -0.058600 -0.073340 -0.020115 3 17 0 -4.572726 1.368125 1.093519 4 17 0 -4.556161 -1.553762 -1.093178 5 17 0 0.971002 1.375902 1.084151 6 17 0 0.951830 -1.529849 -1.133040 7 35 0 -1.806753 -1.166606 1.408845 8 35 0 -1.822852 1.010967 -1.411069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474832 0.000000 3 Cl 2.095980 4.867786 0.000000 4 Cl 2.095945 4.855015 3.649567 0.000000 5 Cl 4.858408 2.092793 5.543742 6.623686 0.000000 6 Cl 4.845910 2.093082 6.623937 5.508187 3.655091 7 Br 2.474370 2.508625 3.764957 3.737546 3.779642 8 Br 2.476167 2.494606 3.736621 3.761631 3.763631 6 7 8 6 Cl 0.000000 7 Br 3.768675 0.000000 8 Br 3.772520 3.562865 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 -1.727060 -0.001244 0.000315 2 13 0 1.747768 0.000836 -0.004395 3 17 0 -2.767164 1.686496 0.680644 4 17 0 -2.749157 -1.694358 -0.693707 5 17 0 2.776532 1.680654 0.702456 6 17 0 2.759016 -1.692253 -0.705694 7 35 0 -0.011562 -0.690943 1.644665 8 35 0 -0.005468 0.700547 -1.635231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5224289 0.2979003 0.2917284 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 749.3240980962 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 -0.046704 0.000030 0.000129 Ang= -5.35 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) = -2352.40620693 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3979. 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 -0.002727630 -0.000159987 0.000197091 2 13 -0.001708561 -0.000574105 0.000616566 3 17 0.000409536 -0.000380550 0.000054097 4 17 0.000360463 0.000372950 -0.000069248 5 17 -0.000277622 -0.000094363 0.000023907 6 17 -0.000289282 0.000181295 -0.000007926 7 35 0.002376403 0.000249845 0.000292115 8 35 0.001856693 0.000404916 -0.001106601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727630 RMS 0.000969464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712710 RMS 0.000610039 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.16D-04 DEPred=-9.01D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 4.2388D+00 1.4337D-01 Trust test= 1.29D+00 RLast= 4.78D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03863 0.04379 0.07967 0.09826 0.12106 Eigenvalues --- 0.15798 0.16314 0.17091 0.17118 0.17486 Eigenvalues --- 0.18803 0.19789 0.19977 0.21438 0.23970 Eigenvalues --- 0.29428 0.50971 1.05157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.71851716D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27691 -0.69127 -0.58564 Iteration 1 RMS(Cart)= 0.00831743 RMS(Int)= 0.00004702 Iteration 2 RMS(Cart)= 0.00002878 RMS(Int)= 0.00003838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96083 -0.00044 -0.00323 -0.00123 -0.00446 3.95637 R2 3.96076 -0.00040 -0.00365 -0.00071 -0.00435 3.95641 R3 4.67588 0.00139 0.00707 0.00491 0.01200 4.68789 R4 4.67928 0.00166 0.00716 0.00528 0.01246 4.69174 R5 3.95481 -0.00019 -0.00073 0.00044 -0.00029 3.95452 R6 3.95535 -0.00026 0.00013 -0.00074 -0.00061 3.95474 R7 4.74061 -0.00171 -0.00167 -0.00240 -0.00409 4.73652 R8 4.71412 -0.00069 -0.00187 -0.00171 -0.00361 4.71051 A1 2.11292 0.00039 0.00610 0.00193 0.00803 2.12094 A2 1.93134 -0.00053 -0.00613 -0.00185 -0.00807 1.92327 A3 1.90837 0.00024 0.00269 0.00040 0.00309 1.91146 A4 1.91026 0.00029 0.00348 0.00056 0.00403 1.91429 A5 1.92760 -0.00049 -0.00589 -0.00180 -0.00777 1.91983 A6 1.60672 -0.00004 -0.00254 0.00025 -0.00224 1.60448 A7 2.12345 0.00040 0.00558 -0.00176 0.00382 2.12727 A8 1.92204 -0.00046 0.00351 -0.00440 -0.00083 1.92121 A9 1.91894 -0.00026 -0.00895 0.00395 -0.00499 1.91395 A10 1.91348 -0.00016 -0.00717 0.00452 -0.00262 1.91086 A11 1.92560 -0.00048 0.00417 -0.00427 -0.00004 1.92555 A12 1.58500 0.00114 0.00149 0.00334 0.00477 1.58977 A13 1.54330 -0.00041 0.00052 -0.00168 -0.00116 1.54215 A14 1.54813 -0.00069 0.00053 -0.00191 -0.00137 1.54676 D1 -1.95321 -0.00016 -0.00112 0.00000 -0.00110 -1.95430 D2 1.95837 -0.00050 -0.00723 -0.00154 -0.00869 1.94968 D3 -0.00584 -0.00001 -0.00037 0.00020 -0.00017 -0.00601 D4 1.97377 -0.00053 -0.00691 -0.00201 -0.00883 1.96494 D5 -1.94284 -0.00020 -0.00129 -0.00057 -0.00184 -1.94468 D6 0.00588 0.00001 0.00037 -0.00020 0.00017 0.00605 D7 1.95407 0.00011 -0.00811 0.00470 -0.00341 1.95066 D8 -1.94827 0.00010 -0.00362 0.00237 -0.00120 -1.94947 D9 0.00580 0.00001 0.00038 -0.00019 0.00019 0.00599 D10 -1.95691 0.00008 -0.00339 0.00296 -0.00037 -1.95728 D11 1.93717 0.00020 -0.00682 0.00573 -0.00110 1.93607 D12 -0.00579 -0.00001 -0.00038 0.00019 -0.00019 -0.00598 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.020543 0.001800 NO RMS Displacement 0.008310 0.001200 NO Predicted change in Energy=-2.957351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.536471 -0.088702 0.002195 2 13 0 -0.060930 -0.074301 -0.020125 3 17 0 -4.566366 1.363102 1.104390 4 17 0 -4.551875 -1.547727 -1.103939 5 17 0 0.963440 1.382753 1.078421 6 17 0 0.947523 -1.535900 -1.127553 7 35 0 -1.803542 -1.165653 1.413264 8 35 0 -1.819366 1.009437 -1.415457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.475642 0.000000 3 Cl 2.093622 4.861030 0.000000 4 Cl 2.093640 4.849146 3.653745 0.000000 5 Cl 4.855167 2.092641 5.529902 6.615823 0.000000 6 Cl 4.845299 2.092761 6.617307 5.499462 3.658567 7 Br 2.480723 2.506461 3.758085 3.746415 3.776596 8 Br 2.482760 2.492697 3.744425 3.755361 3.755370 6 7 8 6 Cl 0.000000 7 Br 3.763135 0.000000 8 Br 3.770585 3.568323 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 -1.731073 -0.001665 0.000317 2 13 0 1.744566 -0.000100 -0.003926 3 17 0 -2.762090 1.730162 0.566913 4 17 0 -2.745316 -1.738754 -0.580341 5 17 0 2.767811 1.732655 0.570247 6 17 0 2.754138 -1.742859 -0.572436 7 35 0 -0.009393 -0.566349 1.694701 8 35 0 -0.002682 0.576134 -1.685775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5210738 0.2984164 0.2922541 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 749.5983372526 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.036884 0.000079 -0.000074 Ang= 4.23 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) = -2352.40626144 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.000941040 -0.000107615 0.000163513 2 13 -0.001697756 -0.000459558 0.000635486 3 17 -0.000047151 0.000035263 0.000185654 4 17 -0.000057643 -0.000051740 -0.000175260 5 17 -0.000047246 -0.000116908 0.000096054 6 17 -0.000091126 0.000141691 -0.000073703 7 35 0.001713165 0.000416887 -0.000177060 8 35 0.001168798 0.000141980 -0.000654683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713165 RMS 0.000629478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540414 RMS 0.000407761 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -5.45D-05 DEPred=-2.96D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 4.2388D+00 8.6686D-02 Trust test= 1.84D+00 RLast= 2.89D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04036 0.04882 0.05300 0.09823 0.11808 Eigenvalues --- 0.13088 0.15861 0.17091 0.17120 0.17525 Eigenvalues --- 0.18757 0.19003 0.19896 0.20670 0.23173 Eigenvalues --- 0.25717 0.48823 1.05112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.68697868D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70279 -3.12946 0.82109 0.60558 Iteration 1 RMS(Cart)= 0.00572949 RMS(Int)= 0.00005561 Iteration 2 RMS(Cart)= 0.00001807 RMS(Int)= 0.00005300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95637 0.00015 -0.00389 0.00195 -0.00194 3.95443 R2 3.95641 0.00016 -0.00329 0.00140 -0.00189 3.95451 R3 4.68789 0.00071 0.01339 0.00049 0.01385 4.70174 R4 4.69174 0.00095 0.01404 0.00043 0.01444 4.70617 R5 3.95452 -0.00005 0.00069 -0.00015 0.00054 3.95506 R6 3.95474 -0.00010 -0.00077 0.00091 0.00014 3.95489 R7 4.73652 -0.00154 -0.00578 -0.00804 -0.01380 4.72273 R8 4.71051 -0.00051 -0.00501 -0.00675 -0.01173 4.69879 A1 2.12094 0.00005 0.00756 -0.00115 0.00643 2.12738 A2 1.92327 -0.00018 -0.00627 0.00205 -0.00411 1.91916 A3 1.91146 0.00017 0.00180 -0.00091 0.00087 1.91232 A4 1.91429 0.00013 0.00258 -0.00150 0.00106 1.91536 A5 1.91983 -0.00016 -0.00609 0.00187 -0.00412 1.91571 A6 1.60448 -0.00003 -0.00262 -0.00002 -0.00272 1.60176 A7 2.12727 0.00008 -0.00088 -0.00109 -0.00199 2.12528 A8 1.92121 -0.00035 -0.00530 0.00158 -0.00381 1.91740 A9 1.91395 0.00005 0.00240 -0.00173 0.00067 1.91461 A10 1.91086 0.00001 0.00452 -0.00243 0.00207 1.91293 A11 1.92555 -0.00039 -0.00446 0.00153 -0.00303 1.92253 A12 1.58977 0.00077 0.00556 0.00338 0.00901 1.59878 A13 1.54215 -0.00024 -0.00132 -0.00155 -0.00286 1.53929 A14 1.54676 -0.00050 -0.00162 -0.00181 -0.00344 1.54332 D1 -1.95430 -0.00012 0.00047 0.00088 0.00130 -1.95301 D2 1.94968 -0.00015 -0.00684 0.00199 -0.00494 1.94474 D3 -0.00601 0.00002 0.00013 0.00026 0.00039 -0.00562 D4 1.96494 -0.00019 -0.00741 0.00177 -0.00575 1.95919 D5 -1.94468 -0.00012 -0.00070 0.00102 0.00028 -1.94440 D6 0.00605 -0.00002 -0.00014 -0.00027 -0.00040 0.00565 D7 1.95066 0.00029 0.00385 -0.00051 0.00332 1.95398 D8 -1.94947 0.00010 0.00190 -0.00281 -0.00099 -1.95046 D9 0.00599 -0.00002 -0.00011 -0.00025 -0.00036 0.00563 D10 -1.95728 0.00008 0.00335 -0.00249 0.00079 -1.95649 D11 1.93607 0.00027 0.00650 -0.00076 0.00574 1.94181 D12 -0.00598 0.00002 0.00011 0.00025 0.00036 -0.00562 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.013575 0.001800 NO RMS Displacement 0.005726 0.001200 NO Predicted change in Energy=-2.571924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.538526 -0.088705 0.002262 2 13 0 -0.068114 -0.075009 -0.020170 3 17 0 -4.561060 1.364043 1.108111 4 17 0 -4.548547 -1.547751 -1.106873 5 17 0 0.956567 1.381118 1.079858 6 17 0 0.943845 -1.533726 -1.128341 7 35 0 -1.797807 -1.164302 1.417674 8 35 0 -1.813945 1.007338 -1.421324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470512 0.000000 3 Cl 2.092595 4.850820 0.000000 4 Cl 2.092639 4.839853 3.658532 0.000000 5 Cl 4.850512 2.092926 5.517726 6.608052 0.000000 6 Cl 4.843346 2.092835 6.610807 5.492452 3.656859 7 Br 2.488053 2.499159 3.758182 3.753258 3.765616 8 Br 2.490399 2.486490 3.751256 3.755717 3.751182 6 7 8 6 Cl 0.000000 7 Br 3.759697 0.000000 8 Br 3.761416 3.574380 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 -1.734579 -0.001814 0.000710 2 13 0 1.735931 -0.000734 -0.003599 3 17 0 -2.758609 1.787311 0.360358 4 17 0 -2.743064 -1.797145 -0.371961 5 17 0 2.759117 1.788009 0.362225 6 17 0 2.749380 -1.796240 -0.362817 7 35 0 -0.005014 -0.357609 1.753542 8 35 0 0.001197 0.367330 -1.746546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199474 0.2990380 0.2927207 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 749.9572876914 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998206 0.059867 -0.000012 -0.000106 Ang= 6.86 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) = -2352.40630306 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 0.000384360 -0.000071922 0.000112725 2 13 -0.000676433 -0.000356587 0.000635403 3 17 -0.000208111 0.000133476 0.000173612 4 17 -0.000207566 -0.000149924 -0.000143505 5 17 0.000061052 0.000029528 0.000125590 6 17 0.000008197 -0.000050367 -0.000125014 7 35 0.000586629 0.000485536 -0.000497041 8 35 0.000051871 -0.000019740 -0.000281770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676433 RMS 0.000308186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880264 RMS 0.000192050 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -4.16D-05 DEPred=-2.57D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 4.2388D+00 9.7640D-02 Trust test= 1.62D+00 RLast= 3.25D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04027 0.04640 0.05583 0.09836 0.10703 Eigenvalues --- 0.12934 0.15839 0.17091 0.17119 0.17597 Eigenvalues --- 0.18226 0.18770 0.19892 0.20817 0.23037 Eigenvalues --- 0.24805 0.48056 1.05084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.89767292D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35735 -0.45444 -0.04892 0.07434 0.07168 Iteration 1 RMS(Cart)= 0.00252948 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95443 0.00029 0.00010 0.00109 0.00119 3.95562 R2 3.95451 0.00028 0.00016 0.00096 0.00112 3.95563 R3 4.70174 -0.00008 0.00289 -0.00135 0.00154 4.70328 R4 4.70617 0.00012 0.00305 -0.00116 0.00188 4.70806 R5 3.95506 0.00012 0.00027 0.00084 0.00111 3.95616 R6 3.95489 0.00011 0.00006 0.00094 0.00100 3.95588 R7 4.72273 -0.00088 -0.00428 -0.00242 -0.00670 4.71603 R8 4.69879 0.00009 -0.00353 -0.00009 -0.00362 4.69517 A1 2.12738 -0.00015 0.00075 0.00004 0.00079 2.12817 A2 1.91916 -0.00002 -0.00005 -0.00142 -0.00146 1.91770 A3 1.91232 0.00016 -0.00025 0.00146 0.00121 1.91354 A4 1.91536 0.00009 -0.00037 0.00122 0.00085 1.91621 A5 1.91571 0.00000 -0.00010 -0.00117 -0.00126 1.91445 A6 1.60176 -0.00005 -0.00030 -0.00018 -0.00050 1.60126 A7 2.12528 0.00004 -0.00161 0.00155 -0.00006 2.12522 A8 1.91740 -0.00012 -0.00168 -0.00067 -0.00238 1.91503 A9 1.91461 0.00013 0.00166 0.00019 0.00185 1.91647 A10 1.91293 0.00002 0.00172 -0.00024 0.00149 1.91442 A11 1.92253 -0.00019 -0.00158 -0.00116 -0.00276 1.91977 A12 1.59878 0.00013 0.00267 -0.00018 0.00251 1.60129 A13 1.53929 0.00008 -0.00109 0.00044 -0.00065 1.53864 A14 1.54332 -0.00016 -0.00128 -0.00008 -0.00136 1.54196 D1 -1.95301 -0.00012 0.00059 -0.00108 -0.00049 -1.95349 D2 1.94474 0.00003 -0.00008 -0.00095 -0.00104 1.94370 D3 -0.00562 0.00003 0.00020 0.00017 0.00036 -0.00526 D4 1.95919 -0.00004 -0.00040 -0.00152 -0.00192 1.95727 D5 -1.94440 -0.00011 0.00033 -0.00120 -0.00087 -1.94526 D6 0.00565 -0.00003 -0.00020 -0.00017 -0.00037 0.00528 D7 1.95398 0.00014 0.00239 -0.00015 0.00222 1.95620 D8 -1.95046 0.00012 0.00019 0.00119 0.00136 -1.94911 D9 0.00563 -0.00003 -0.00019 -0.00017 -0.00036 0.00527 D10 -1.95649 0.00008 0.00069 0.00093 0.00159 -1.95490 D11 1.94181 0.00008 0.00286 -0.00036 0.00249 1.94430 D12 -0.00562 0.00003 0.00019 0.00017 0.00036 -0.00527 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.005454 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-3.816493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.537838 -0.088578 0.002030 2 13 0 -0.070481 -0.075013 -0.019894 3 17 0 -4.559702 1.364566 1.109167 4 17 0 -4.547672 -1.548477 -1.107272 5 17 0 0.954513 1.379761 1.082745 6 17 0 0.941813 -1.532495 -1.130379 7 35 0 -1.795755 -1.161937 1.418898 8 35 0 -1.812466 1.005181 -1.424098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467453 0.000000 3 Cl 2.093224 4.847708 0.000000 4 Cl 2.093232 4.837223 3.660405 0.000000 5 Cl 4.848214 2.093511 5.514299 6.606420 0.000000 6 Cl 4.840922 2.093364 6.608722 5.489557 3.657775 7 Br 2.488869 2.495615 3.757467 3.755529 3.759946 8 Br 2.491397 2.484576 3.754184 3.755382 3.752431 6 7 8 6 Cl 0.000000 7 Br 3.759044 0.000000 8 Br 3.756611 3.574815 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 -1.734318 -0.001541 0.001080 2 13 0 1.733132 -0.001094 -0.003338 3 17 0 -2.757558 1.820891 0.116443 4 17 0 -2.742747 -1.831520 -0.124872 5 17 0 2.756740 1.820941 0.119978 6 17 0 2.746806 -1.828995 -0.119159 7 35 0 -0.003151 -0.114426 1.785677 8 35 0 0.002016 0.124480 -1.781143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196915 0.2992273 0.2929685 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 750.0355764871 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997686 0.067996 -0.000084 0.000025 Ang= 7.80 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) = -2352.40630776 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 0.000259725 -0.000043058 0.000087862 2 13 -0.000094147 -0.000308189 0.000572090 3 17 -0.000089293 -0.000031160 0.000025327 4 17 -0.000097879 0.000011291 -0.000008901 5 17 0.000006907 -0.000036977 0.000011981 6 17 -0.000020028 0.000016230 -0.000039341 7 35 0.000254022 0.000323436 -0.000421933 8 35 -0.000219307 0.000068427 -0.000227085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572090 RMS 0.000202363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517630 RMS 0.000122291 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -4.71D-06 DEPred=-3.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 4.2388D+00 3.3522D-02 Trust test= 1.23D+00 RLast= 1.12D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03598 0.04821 0.06141 0.08069 0.09880 Eigenvalues --- 0.12079 0.15798 0.17049 0.17099 0.17166 Eigenvalues --- 0.17679 0.18749 0.19775 0.20807 0.22586 Eigenvalues --- 0.24471 0.44365 1.04922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.08112196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70975 -0.84700 0.13742 0.00910 -0.00926 Iteration 1 RMS(Cart)= 0.00159955 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95562 0.00004 0.00108 -0.00053 0.00055 3.95617 R2 3.95563 0.00004 0.00102 -0.00042 0.00060 3.95624 R3 4.70328 -0.00014 -0.00083 -0.00020 -0.00102 4.70226 R4 4.70806 0.00000 -0.00066 -0.00005 -0.00071 4.70735 R5 3.95616 -0.00002 0.00067 -0.00053 0.00015 3.95631 R6 3.95588 0.00000 0.00066 -0.00039 0.00026 3.95615 R7 4.71603 -0.00052 -0.00281 -0.00089 -0.00370 4.71233 R8 4.69517 0.00032 -0.00089 0.00097 0.00008 4.69525 A1 2.12817 -0.00016 -0.00034 -0.00063 -0.00097 2.12720 A2 1.91770 0.00003 -0.00057 -0.00009 -0.00067 1.91703 A3 1.91354 0.00012 0.00080 0.00059 0.00140 1.91494 A4 1.91621 0.00006 0.00052 0.00040 0.00092 1.91713 A5 1.91445 0.00004 -0.00042 0.00003 -0.00039 1.91406 A6 1.60126 -0.00005 0.00014 -0.00015 -0.00001 1.60126 A7 2.12522 0.00001 0.00037 -0.00003 0.00034 2.12557 A8 1.91503 0.00001 -0.00114 -0.00016 -0.00130 1.91372 A9 1.91647 0.00008 0.00108 0.00059 0.00168 1.91814 A10 1.91442 0.00002 0.00063 0.00049 0.00112 1.91555 A11 1.91977 -0.00008 -0.00154 -0.00071 -0.00224 1.91752 A12 1.60129 -0.00004 0.00063 -0.00022 0.00041 1.60170 A13 1.53864 0.00014 -0.00017 0.00040 0.00022 1.53887 A14 1.54196 -0.00006 -0.00060 -0.00002 -0.00062 1.54134 D1 -1.95349 -0.00008 -0.00063 -0.00039 -0.00102 -1.95451 D2 1.94370 0.00006 -0.00011 0.00021 0.00010 1.94380 D3 -0.00526 0.00003 0.00020 0.00017 0.00037 -0.00489 D4 1.95727 0.00000 -0.00062 -0.00023 -0.00085 1.95642 D5 -1.94526 -0.00008 -0.00075 -0.00054 -0.00129 -1.94655 D6 0.00528 -0.00003 -0.00020 -0.00017 -0.00037 0.00491 D7 1.95620 0.00004 0.00101 0.00035 0.00137 1.95757 D8 -1.94911 0.00007 0.00108 0.00060 0.00169 -1.94742 D9 0.00527 -0.00003 -0.00020 -0.00017 -0.00037 0.00490 D10 -1.95490 0.00002 0.00098 0.00033 0.00131 -1.95359 D11 1.94430 0.00002 0.00087 0.00048 0.00135 1.94565 D12 -0.00527 0.00003 0.00020 0.00017 0.00037 -0.00490 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.001600 0.001200 NO Predicted change in Energy=-1.359372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.536936 -0.088415 0.001724 2 13 0 -0.070914 -0.074944 -0.019366 3 17 0 -4.559715 1.364110 1.109376 4 17 0 -4.547916 -1.548503 -1.106887 5 17 0 0.954160 1.378618 1.084942 6 17 0 0.940776 -1.531531 -1.131840 7 35 0 -1.794875 -1.159765 1.419188 8 35 0 -1.812168 1.003438 -1.425941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466112 0.000000 3 Cl 2.093514 4.847089 0.000000 4 Cl 2.093550 4.837109 3.659956 0.000000 5 Cl 4.847215 2.093589 5.513948 6.606435 0.000000 6 Cl 4.839158 2.093503 6.607812 5.488774 3.658315 7 Br 2.488327 2.493655 3.756364 3.756515 3.756635 8 Br 2.491022 2.484619 3.755919 3.754798 3.754713 6 7 8 6 Cl 0.000000 7 Br 3.758954 0.000000 8 Br 3.753833 3.574144 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 -1.733533 -0.001152 0.001282 2 13 0 1.732577 -0.001219 -0.002909 3 17 0 -2.757428 1.823573 -0.068123 4 17 0 -2.743377 -1.834020 0.062613 5 17 0 2.756517 1.823886 -0.063351 6 17 0 2.745396 -1.832150 0.065273 7 35 0 -0.002144 0.069465 1.787081 8 35 0 0.001961 -0.059496 -1.784734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197871 0.2992852 0.2930602 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 750.0848051711 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998698 0.051003 -0.000083 0.000073 Ang= 5.85 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) = -2352.40630620 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 0.000067979 -0.000022932 0.000038560 2 13 0.000062863 -0.000268747 0.000455175 3 17 -0.000024560 -0.000055791 -0.000047299 4 17 -0.000034962 0.000044963 0.000063818 5 17 0.000006016 -0.000013969 -0.000055461 6 17 -0.000002172 0.000010850 0.000023311 7 35 0.000161244 0.000157510 -0.000285959 8 35 -0.000236408 0.000148116 -0.000192145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455175 RMS 0.000152010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347356 RMS 0.000093146 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= 1.56D-06 DEPred=-1.36D-06 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.64D-03 DXMaxT set to 1.26D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.04274 0.04690 0.05235 0.05935 0.09971 Eigenvalues --- 0.11721 0.15662 0.16566 0.17095 0.17132 Eigenvalues --- 0.17781 0.18788 0.19568 0.20671 0.21774 Eigenvalues --- 0.25118 0.37445 1.04791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.47082047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67214 -0.89829 0.29064 -0.14756 0.08307 Iteration 1 RMS(Cart)= 0.00088676 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95617 -0.00005 0.00035 -0.00016 0.00019 3.95636 R2 3.95624 -0.00005 0.00039 -0.00015 0.00024 3.95648 R3 4.70226 -0.00006 -0.00114 -0.00009 -0.00123 4.70103 R4 4.70735 0.00001 -0.00101 -0.00001 -0.00102 4.70633 R5 3.95631 -0.00004 -0.00009 -0.00001 -0.00011 3.95620 R6 3.95615 -0.00002 0.00001 0.00003 0.00004 3.95619 R7 4.71233 -0.00031 -0.00153 -0.00145 -0.00298 4.70935 R8 4.69525 0.00035 0.00042 0.00043 0.00085 4.69610 A1 2.12720 -0.00012 -0.00108 -0.00068 -0.00176 2.12544 A2 1.91703 0.00005 0.00029 0.00023 0.00052 1.91755 A3 1.91494 0.00005 0.00046 0.00024 0.00071 1.91564 A4 1.91713 0.00002 0.00016 0.00002 0.00018 1.91730 A5 1.91406 0.00007 0.00040 0.00044 0.00084 1.91490 A6 1.60126 -0.00004 0.00012 -0.00007 0.00005 1.60130 A7 2.12557 -0.00004 -0.00020 0.00001 -0.00019 2.12537 A8 1.91372 0.00009 -0.00051 0.00088 0.00036 1.91409 A9 1.91814 0.00000 0.00116 -0.00065 0.00051 1.91866 A10 1.91555 -0.00001 0.00077 -0.00070 0.00007 1.91562 A11 1.91752 0.00001 -0.00108 0.00037 -0.00071 1.91681 A12 1.60170 -0.00006 -0.00011 0.00013 0.00002 1.60172 A13 1.53887 0.00012 0.00021 0.00017 0.00038 1.53925 A14 1.54134 -0.00002 -0.00022 -0.00023 -0.00045 1.54089 D1 -1.95451 -0.00003 -0.00040 -0.00013 -0.00053 -1.95504 D2 1.94380 0.00008 0.00071 0.00060 0.00131 1.94511 D3 -0.00489 0.00002 0.00020 0.00014 0.00035 -0.00454 D4 1.95642 0.00003 0.00023 0.00012 0.00035 1.95677 D5 -1.94655 -0.00003 -0.00050 -0.00021 -0.00071 -1.94726 D6 0.00491 -0.00002 -0.00021 -0.00014 -0.00035 0.00456 D7 1.95757 -0.00003 0.00091 -0.00064 0.00028 1.95785 D8 -1.94742 -0.00001 0.00086 -0.00047 0.00039 -1.94703 D9 0.00490 -0.00002 -0.00021 -0.00014 -0.00035 0.00455 D10 -1.95359 -0.00005 0.00060 -0.00074 -0.00014 -1.95373 D11 1.94565 -0.00001 0.00080 -0.00049 0.00031 1.94596 D12 -0.00490 0.00002 0.00021 0.00014 0.00035 -0.00455 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.002103 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-8.352260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.536124 -0.088228 0.001387 2 13 0 -0.070963 -0.074917 -0.018768 3 17 0 -4.560480 1.363480 1.108842 4 17 0 -4.548857 -1.548383 -1.105774 5 17 0 0.954645 1.378144 1.085598 6 17 0 0.940529 -1.531181 -1.131885 7 35 0 -1.794268 -1.159241 1.418218 8 35 0 -1.812069 1.003334 -1.426421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465244 0.000000 3 Cl 2.093614 4.847293 0.000000 4 Cl 2.093677 4.837790 3.658361 0.000000 5 Cl 4.846933 2.093533 5.515193 6.607208 0.000000 6 Cl 4.838061 2.093526 6.607648 5.489475 3.658087 7 Br 2.487677 2.492081 3.756562 3.756292 3.755726 8 Br 2.490484 2.485068 3.756465 3.755541 3.755719 6 7 8 6 Cl 0.000000 7 Br 3.757722 0.000000 8 Br 3.753307 3.573376 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 -1.732778 -0.000879 0.001253 2 13 0 1.732464 -0.001020 -0.002493 3 17 0 -2.757984 1.822894 -0.076365 4 17 0 -2.744655 -1.832410 0.072565 5 17 0 2.757207 1.823272 -0.071363 6 17 0 2.744820 -1.831921 0.073590 7 35 0 -0.001386 0.077829 1.785805 8 35 0 0.001800 -0.068301 -1.784581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200282 0.2992748 0.2930470 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 750.1187200539 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002387 -0.000068 0.000078 Ang= 0.27 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) = -2352.40630800 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 -0.000112931 -0.000006875 -0.000009198 2 13 0.000152566 -0.000231856 0.000331063 3 17 0.000028849 -0.000045925 -0.000041445 4 17 0.000019101 0.000047818 0.000057447 5 17 0.000000609 0.000009355 -0.000052999 6 17 0.000008309 0.000007272 0.000023001 7 35 0.000114443 0.000053613 -0.000124867 8 35 -0.000210946 0.000166599 -0.000183003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331063 RMS 0.000120932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331356 RMS 0.000072094 Search for a local minimum. Step number 22 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.80D-06 DEPred=-8.35D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-03 DXNew= 2.1194D+00 1.3935D-02 Trust test= 2.15D+00 RLast= 4.65D-03 DXMaxT set to 1.26D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.03950 0.04720 0.04885 0.05616 0.10093 Eigenvalues --- 0.11601 0.14901 0.16212 0.17096 0.17131 Eigenvalues --- 0.17950 0.18932 0.19021 0.20266 0.21349 Eigenvalues --- 0.24341 0.31683 1.05016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.28774759D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88365 -0.58629 -0.76622 0.55179 -0.08292 Iteration 1 RMS(Cart)= 0.00100874 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95636 -0.00007 -0.00039 0.00018 -0.00021 3.95614 R2 3.95648 -0.00007 -0.00029 0.00007 -0.00022 3.95625 R3 4.70103 0.00003 -0.00096 0.00035 -0.00062 4.70041 R4 4.70633 0.00003 -0.00080 0.00037 -0.00043 4.70590 R5 3.95620 -0.00002 -0.00052 0.00023 -0.00030 3.95591 R6 3.95619 -0.00001 -0.00034 0.00020 -0.00014 3.95605 R7 4.70935 -0.00015 -0.00174 -0.00045 -0.00219 4.70716 R8 4.69610 0.00033 0.00150 0.00098 0.00247 4.69857 A1 2.12544 -0.00002 -0.00168 0.00017 -0.00151 2.12393 A2 1.91755 0.00001 0.00060 -0.00033 0.00027 1.91782 A3 1.91564 0.00001 0.00054 0.00020 0.00074 1.91638 A4 1.91730 0.00000 0.00012 0.00015 0.00027 1.91758 A5 1.91490 0.00004 0.00088 -0.00008 0.00080 1.91570 A6 1.60130 -0.00003 0.00005 -0.00021 -0.00016 1.60114 A7 2.12537 -0.00003 -0.00021 0.00004 -0.00017 2.12520 A8 1.91409 0.00008 0.00073 0.00036 0.00109 1.91518 A9 1.91866 -0.00004 0.00014 -0.00033 -0.00020 1.91846 A10 1.91562 0.00001 -0.00013 -0.00001 -0.00014 1.91548 A11 1.91681 0.00003 -0.00025 0.00006 -0.00019 1.91662 A12 1.60172 -0.00006 -0.00029 -0.00017 -0.00045 1.60127 A13 1.53925 0.00009 0.00047 0.00034 0.00081 1.54006 A14 1.54089 -0.00001 -0.00023 0.00004 -0.00019 1.54070 D1 -1.95504 0.00001 -0.00043 0.00000 -0.00044 -1.95548 D2 1.94511 0.00003 0.00126 -0.00008 0.00118 1.94629 D3 -0.00454 0.00000 0.00028 0.00006 0.00034 -0.00420 D4 1.95677 -0.00001 0.00048 -0.00048 0.00001 1.95678 D5 -1.94726 0.00000 -0.00058 -0.00013 -0.00071 -1.94798 D6 0.00456 0.00000 -0.00028 -0.00006 -0.00035 0.00421 D7 1.95785 -0.00006 -0.00012 -0.00043 -0.00054 1.95731 D8 -1.94703 -0.00002 0.00013 -0.00006 0.00007 -1.94696 D9 0.00455 0.00000 -0.00028 -0.00006 -0.00034 0.00421 D10 -1.95373 -0.00005 -0.00042 -0.00020 -0.00062 -1.95435 D11 1.94596 0.00000 -0.00002 0.00000 -0.00002 1.94594 D12 -0.00455 0.00000 0.00028 0.00006 0.00034 -0.00420 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-5.374908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.535964 -0.088052 0.000969 2 13 0 -0.070382 -0.075112 -0.017980 3 17 0 -4.561373 1.362411 1.108869 4 17 0 -4.550289 -1.547750 -1.105113 5 17 0 0.955488 1.378364 1.085300 6 17 0 0.941050 -1.531323 -1.131080 7 35 0 -1.793923 -1.159079 1.416986 8 35 0 -1.812193 1.003550 -1.426755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465659 0.000000 3 Cl 2.093501 4.848223 0.000000 4 Cl 2.093559 4.839431 3.656621 0.000000 5 Cl 4.847607 2.093377 5.516935 6.608603 0.000000 6 Cl 4.838205 2.093451 6.608156 5.491426 3.657708 7 Br 2.487350 2.490924 3.756544 3.756275 3.756047 8 Br 2.490256 2.486376 3.757148 3.756295 3.756456 6 7 8 6 Cl 0.000000 7 Br 3.756499 0.000000 8 Br 3.754112 3.572696 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 -1.732623 -0.000693 0.001136 2 13 0 1.733034 -0.000811 -0.001762 3 17 0 -2.758634 1.823396 -0.051333 4 17 0 -2.746351 -1.831826 0.049055 5 17 0 2.758300 1.823724 -0.047895 6 17 0 2.745074 -1.832644 0.050182 7 35 0 -0.000867 0.053831 1.785780 8 35 0 0.001497 -0.044845 -1.785552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202764 0.2991898 0.2929527 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 750.1053381383 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006580 -0.000061 0.000074 Ang= -0.75 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) = -2352.40630780 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 -0.000152155 0.000030759 -0.000060970 2 13 0.000102961 -0.000166163 0.000177817 3 17 0.000040909 0.000008270 -0.000000965 4 17 0.000031785 -0.000002598 0.000012140 5 17 0.000006209 0.000035302 -0.000017900 6 17 0.000023753 -0.000006497 0.000001148 7 35 0.000095906 -0.000020378 0.000007768 8 35 -0.000149368 0.000121306 -0.000119038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177817 RMS 0.000082572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225063 RMS 0.000049768 Search for a local minimum. Step number 23 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 1.98D-07 DEPred=-5.37D-07 R=-3.69D-01 Trust test=-3.69D-01 RLast= 4.56D-03 DXMaxT set to 6.30D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.03838 0.04260 0.04840 0.05911 0.10016 Eigenvalues --- 0.10402 0.12933 0.16085 0.17096 0.17127 Eigenvalues --- 0.17403 0.18293 0.19368 0.19952 0.21255 Eigenvalues --- 0.24097 0.28540 1.05756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.15811749D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.73550 -3.07828 1.35482 0.17532 -0.18736 Iteration 1 RMS(Cart)= 0.00099058 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95614 -0.00001 -0.00039 0.00021 -0.00018 3.95597 R2 3.95625 -0.00002 -0.00049 0.00027 -0.00022 3.95603 R3 4.70041 0.00010 0.00085 -0.00006 0.00080 4.70121 R4 4.70590 0.00001 0.00096 -0.00018 0.00078 4.70668 R5 3.95591 0.00002 -0.00016 0.00014 -0.00002 3.95588 R6 3.95605 0.00002 -0.00011 0.00012 0.00001 3.95606 R7 4.70716 -0.00005 -0.00110 -0.00011 -0.00121 4.70596 R8 4.69857 0.00023 0.00248 0.00049 0.00297 4.70154 A1 2.12393 0.00006 -0.00012 0.00019 0.00007 2.12400 A2 1.91782 -0.00003 -0.00051 -0.00003 -0.00054 1.91727 A3 1.91638 -0.00003 0.00057 -0.00016 0.00041 1.91680 A4 1.91758 -0.00002 0.00040 -0.00018 0.00022 1.91780 A5 1.91570 0.00000 0.00001 0.00009 0.00010 1.91579 A6 1.60114 0.00000 -0.00044 0.00007 -0.00038 1.60077 A7 2.12520 -0.00002 -0.00005 -0.00006 -0.00010 2.12509 A8 1.91518 0.00004 0.00095 0.00005 0.00100 1.91618 A9 1.91846 -0.00005 -0.00066 -0.00011 -0.00077 1.91769 A10 1.91548 0.00002 -0.00004 0.00017 0.00013 1.91561 A11 1.91662 0.00002 0.00008 0.00001 0.00008 1.91670 A12 1.60127 -0.00002 -0.00035 -0.00007 -0.00042 1.60085 A13 1.54006 0.00003 0.00078 0.00005 0.00083 1.54088 A14 1.54070 -0.00001 0.00002 -0.00005 -0.00003 1.54067 D1 -1.95548 0.00004 -0.00015 0.00019 0.00003 -1.95544 D2 1.94629 -0.00001 0.00011 0.00012 0.00023 1.94652 D3 -0.00420 0.00000 0.00020 0.00003 0.00023 -0.00397 D4 1.95678 -0.00003 -0.00083 -0.00007 -0.00090 1.95587 D5 -1.94798 0.00003 -0.00046 0.00012 -0.00034 -1.94832 D6 0.00421 0.00000 -0.00020 -0.00004 -0.00024 0.00397 D7 1.95731 -0.00005 -0.00088 -0.00017 -0.00105 1.95625 D8 -1.94696 -0.00002 -0.00014 -0.00005 -0.00018 -1.94714 D9 0.00421 0.00000 -0.00020 -0.00004 -0.00024 0.00397 D10 -1.95435 -0.00003 -0.00056 0.00002 -0.00054 -1.95489 D11 1.94594 0.00002 0.00003 0.00019 0.00023 1.94617 D12 -0.00420 0.00000 0.00020 0.00003 0.00024 -0.00397 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-1.293440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.536672 -0.087935 0.000590 2 13 0 -0.069759 -0.075625 -0.017269 3 17 0 -4.561419 1.361800 1.109876 4 17 0 -4.551422 -1.547197 -1.105454 5 17 0 0.955807 1.379137 1.084571 6 17 0 0.942158 -1.531711 -1.130106 7 35 0 -1.793856 -1.159143 1.416255 8 35 0 -1.812424 1.003682 -1.427266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466981 0.000000 3 Cl 2.093407 4.848882 0.000000 4 Cl 2.093441 4.840968 3.656508 0.000000 5 Cl 4.848679 2.093364 5.517311 6.609782 0.000000 6 Cl 4.839719 2.093458 6.609030 5.493657 3.657597 7 Br 2.487771 2.490284 3.756119 3.756830 3.756798 8 Br 2.490669 2.487946 3.757967 3.756682 3.756780 6 7 8 6 Cl 0.000000 7 Br 3.756133 0.000000 8 Br 3.755561 3.572642 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 -1.733314 -0.000683 0.000968 2 13 0 1.733667 -0.000767 -0.000851 3 17 0 -2.758584 1.824058 -0.037702 4 17 0 -2.747553 -1.831682 0.036442 5 17 0 2.758728 1.824098 -0.036757 6 17 0 2.746103 -1.832694 0.038914 7 35 0 -0.000690 0.041453 1.785693 8 35 0 0.001193 -0.033036 -1.786172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202998 0.2990841 0.2928493 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 750.0304084655 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003356 -0.000036 0.000025 Ang= -0.38 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) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 -0.000041535 0.000077271 -0.000102104 2 13 0.000017286 -0.000075066 0.000049526 3 17 0.000025664 0.000029773 0.000007566 4 17 0.000021571 -0.000027967 0.000000612 5 17 -0.000000948 0.000021227 0.000000046 6 17 0.000013650 -0.000000358 0.000001612 7 35 0.000072417 -0.000047030 0.000044848 8 35 -0.000108105 0.000022148 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108105 RMS 0.000046389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089408 RMS 0.000032623 Search for a local minimum. Step number 24 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.85D-07 DEPred=-1.29D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.18D-03 DXMaxT set to 6.30D-01 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.03674 0.03914 0.04743 0.05658 0.07011 Eigenvalues --- 0.10685 0.12236 0.15989 0.16874 0.17098 Eigenvalues --- 0.17146 0.18242 0.19811 0.19894 0.21201 Eigenvalues --- 0.23913 0.25070 1.06609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.38843538D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80221 -1.57539 1.41659 -0.84544 0.20202 Iteration 1 RMS(Cart)= 0.00044583 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95597 0.00001 0.00003 -0.00002 0.00002 3.95598 R2 3.95603 0.00001 0.00003 -0.00006 -0.00003 3.95600 R3 4.70121 0.00009 0.00053 -0.00006 0.00048 4.70168 R4 4.70668 -0.00008 0.00045 -0.00023 0.00022 4.70690 R5 3.95588 0.00001 0.00011 -0.00003 0.00009 3.95597 R6 3.95606 0.00001 0.00009 -0.00006 0.00003 3.95609 R7 4.70596 -0.00002 -0.00045 -0.00011 -0.00056 4.70540 R8 4.70154 0.00008 0.00100 0.00028 0.00128 4.70282 A1 2.12400 0.00006 0.00029 0.00014 0.00042 2.12442 A2 1.91727 -0.00002 -0.00018 -0.00004 -0.00022 1.91706 A3 1.91680 -0.00004 -0.00006 -0.00013 -0.00019 1.91661 A4 1.91780 -0.00004 -0.00010 -0.00019 -0.00030 1.91750 A5 1.91579 0.00000 0.00008 0.00005 0.00013 1.91593 A6 1.60077 0.00003 -0.00014 0.00018 0.00004 1.60080 A7 2.12509 0.00000 -0.00014 0.00004 -0.00010 2.12499 A8 1.91618 0.00000 0.00045 -0.00009 0.00037 1.91655 A9 1.91769 -0.00003 -0.00047 -0.00006 -0.00054 1.91715 A10 1.91561 0.00001 0.00003 0.00011 0.00014 1.91575 A11 1.91670 0.00001 0.00021 -0.00007 0.00014 1.91684 A12 1.60085 0.00002 -0.00005 0.00008 0.00003 1.60088 A13 1.54088 -0.00003 0.00024 -0.00011 0.00013 1.54101 A14 1.54067 -0.00001 -0.00004 -0.00015 -0.00020 1.54047 D1 -1.95544 0.00004 0.00023 0.00012 0.00035 -1.95509 D2 1.94652 0.00000 0.00009 0.00014 0.00023 1.94675 D3 -0.00397 0.00000 0.00007 0.00005 0.00012 -0.00385 D4 1.95587 -0.00001 -0.00033 -0.00004 -0.00038 1.95550 D5 -1.94832 0.00004 0.00008 0.00007 0.00016 -1.94816 D6 0.00397 0.00000 -0.00007 -0.00005 -0.00012 0.00385 D7 1.95625 -0.00002 -0.00052 -0.00010 -0.00063 1.95563 D8 -1.94714 -0.00002 -0.00029 -0.00003 -0.00032 -1.94746 D9 0.00397 0.00000 -0.00007 -0.00005 -0.00012 0.00385 D10 -1.95489 0.00000 -0.00031 0.00012 -0.00019 -1.95508 D11 1.94617 0.00002 0.00012 0.00019 0.00031 1.94648 D12 -0.00397 0.00000 0.00007 0.00005 0.00012 -0.00384 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-9.216206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4878 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.4907 -DE/DX = -0.0001 ! ! R5 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4903 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4879 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 121.6963 -DE/DX = 0.0001 ! ! A2 A(3,1,7) 109.8516 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8244 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8817 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.7669 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7171 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7589 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.789 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8756 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.7566 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8188 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7221 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2862 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2737 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -112.0386 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.5272 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.2273 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 112.0634 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.6305 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.2276 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 112.085 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.5629 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.2276 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -112.0067 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.5071 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.2273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.536672 -0.087935 0.000590 2 13 0 -0.069759 -0.075625 -0.017269 3 17 0 -4.561419 1.361800 1.109876 4 17 0 -4.551422 -1.547197 -1.105454 5 17 0 0.955807 1.379137 1.084571 6 17 0 0.942158 -1.531711 -1.130106 7 35 0 -1.793856 -1.159143 1.416255 8 35 0 -1.812424 1.003682 -1.427266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466981 0.000000 3 Cl 2.093407 4.848882 0.000000 4 Cl 2.093441 4.840968 3.656508 0.000000 5 Cl 4.848679 2.093364 5.517311 6.609782 0.000000 6 Cl 4.839719 2.093458 6.609030 5.493657 3.657597 7 Br 2.487771 2.490284 3.756119 3.756830 3.756798 8 Br 2.490669 2.487946 3.757967 3.756682 3.756780 6 7 8 6 Cl 0.000000 7 Br 3.756133 0.000000 8 Br 3.755561 3.572642 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 -1.733314 -0.000683 0.000968 2 13 0 1.733667 -0.000767 -0.000851 3 17 0 -2.758584 1.824058 -0.037702 4 17 0 -2.747553 -1.831682 0.036442 5 17 0 2.758728 1.824098 -0.036757 6 17 0 2.746103 -1.832694 0.038914 7 35 0 -0.000690 0.041453 1.785693 8 35 0 0.001193 -0.033036 -1.786172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202998 0.2990841 0.2928493 ********************************************************************** 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 -- -101.53738-101.53733-101.53732-101.53730 -56.15905 Alpha occ. eigenvalues -- -56.15904 -9.47116 -9.47110 -9.47109 -9.47106 Alpha occ. eigenvalues -- -7.23080 -7.23075 -7.23074 -7.23072 -7.22609 Alpha occ. eigenvalues -- -7.22604 -7.22603 -7.22601 -7.22590 -7.22585 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24814 -4.24813 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79924 -2.79923 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83147 -0.83133 -0.83028 Alpha occ. eigenvalues -- -0.82363 -0.49398 -0.48452 -0.43062 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40558 -0.40318 -0.38052 -0.37063 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34941 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03018 0.01478 0.01672 Alpha virt. eigenvalues -- 0.02760 0.02919 0.04710 0.08944 0.11972 Alpha virt. eigenvalues -- 0.13536 0.14950 0.16249 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21434 0.32018 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34117 0.34781 0.41244 0.43198 Alpha virt. eigenvalues -- 0.43424 0.43576 0.45080 0.45512 0.46131 Alpha virt. eigenvalues -- 0.48471 0.50120 0.50687 0.53932 0.55140 Alpha virt. eigenvalues -- 0.55989 0.57298 0.59705 0.60596 0.61078 Alpha virt. eigenvalues -- 0.61902 0.62569 0.62889 0.64006 0.67430 Alpha virt. eigenvalues -- 0.68131 0.68427 0.79571 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85304 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89330 0.90273 0.91719 0.92680 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98992 1.01992 1.20463 Alpha virt. eigenvalues -- 1.21258 1.27175 1.27704 19.05642 19.81332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303502 -0.036922 0.412383 0.412338 -0.004211 -0.004230 2 Al -0.036922 11.303502 -0.004213 -0.004232 0.412386 0.412315 3 Cl 0.412383 -0.004213 16.828007 -0.017360 0.000046 -0.000001 4 Cl 0.412338 -0.004232 -0.017360 16.828140 -0.000001 0.000049 5 Cl -0.004211 0.412386 0.000046 -0.000001 16.827906 -0.017302 6 Cl -0.004230 0.412315 -0.000001 0.000049 -0.017302 16.828215 7 Br 0.213846 0.212914 -0.017818 -0.017803 -0.017793 -0.017844 8 Br 0.212873 0.213828 -0.017746 -0.017820 -0.017792 -0.017867 7 8 1 Al 0.213846 0.212873 2 Al 0.212914 0.213828 3 Cl -0.017818 -0.017746 4 Cl -0.017803 -0.017820 5 Cl -0.017793 -0.017792 6 Cl -0.017844 -0.017867 7 Br 6.815612 -0.047377 8 Br -0.047377 6.815828 Mulliken charges: 1 1 Al 0.490420 2 Al 0.490421 3 Cl -0.183297 4 Cl -0.183310 5 Cl -0.183239 6 Cl -0.183334 7 Br -0.123736 8 Br -0.123925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490420 2 Al 0.490421 3 Cl -0.183297 4 Cl -0.183310 5 Cl -0.183239 6 Cl -0.183334 7 Br -0.123736 8 Br -0.123925 Electronic spatial extent (au): = 3338.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 0.0101 Z= 0.0006 Tot= 0.0107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7175 YY= -114.1623 ZZ= -104.1867 XY= 0.0027 XZ= -0.0153 YZ= 0.2042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3620 YY= -2.8068 ZZ= 7.1688 XY= 0.0027 XZ= -0.0153 YZ= 0.2042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0572 YYY= 0.3502 ZZZ= -0.0081 XYY= 0.0041 XXY= 0.0581 XXZ= -0.0071 XZZ= 0.0066 YZZ= 0.0956 YYZ= -0.0061 XYZ= 0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.2053 YYYY= -1154.5360 ZZZZ= -708.5666 XXXY= 0.0147 XXXZ= -0.2187 YYYX= 0.0200 YYYZ= 4.0440 ZZZX= -0.0877 ZZZY= 4.8932 XXYY= -710.2172 XXZZ= -580.4802 YYZZ= -317.3663 XXYZ= 2.6314 YYXZ= -0.0133 ZZXY= 0.0006 N-N= 7.500304084655D+02 E-N=-7.084736526420D+03 KE= 2.329846790408D+03 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-May-2018 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\isomer1 opt \\0,1\Al,-3.5366722892,-0.0879345345,0.0005895441\Al,-0.0697588458,-0. 0756252708,-0.0172692773\Cl,-4.5614188751,1.3617998647,1.1098761312\Cl ,-4.551422294,-1.5471970218,-1.1054535782\Cl,0.955807316,1.3791371463, 1.0845709856\Cl,0.9421577856,-1.531710639,-1.1301063096\Br,-1.79385618 32,-1.159143457,1.416255416\Br,-1.8124238344,1.003681692,-1.4272662918 \\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.406308\RMSD=1.921e-09\RM SF=4.639e-05\Dipole=0.0013622,0.0029933,0.0026502\Quadrupole=-3.242880 4,0.6333637,2.6095167,-0.0208081,0.031626,-3.5773785\PG=C01 [X(Al2Br2C l4)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 14 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 15:55:54 2018.