Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105498/Gau-2545.inp" -scrdir="/home/scan-user-1/run/105498/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2546. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774248.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Al2Cl4Br2_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73337 0. Al 0. 1.73337 0. Cl 1.82884 2.75223 0. Cl -1.82884 2.75223 0. Br 0. 0. 1.78665 Cl 0. 0. -1.78665 Br 2.08786 -2.89653 0. Cl -1.95682 -2.82353 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.4893 estimate D2E/DX2 ! ! R2 R(1,6) 2.4893 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.0935 estimate D2E/DX2 ! ! R6 R(2,4) 2.0935 estimate D2E/DX2 ! ! R7 R(2,5) 2.4893 estimate D2E/DX2 ! ! R8 R(2,6) 2.4893 estimate D2E/DX2 ! ! A1 A(5,1,6) 91.7343 estimate D2E/DX2 ! ! A2 A(5,1,7) 109.8091 estimate D2E/DX2 ! ! A3 A(5,1,8) 109.8091 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.8091 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.8091 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.7549 estimate D2E/DX2 ! ! A7 A(3,2,4) 121.7549 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8091 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.8091 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.8091 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.8091 estimate D2E/DX2 ! ! A12 A(5,2,6) 91.7343 estimate D2E/DX2 ! ! A13 A(1,5,2) 88.2657 estimate D2E/DX2 ! ! A14 A(1,6,2) 88.2657 estimate D2E/DX2 ! ! D1 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,5,2) 111.7941 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -111.7941 estimate D2E/DX2 ! ! D4 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,6,2) -111.7941 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 111.7941 estimate D2E/DX2 ! ! D7 D(3,2,5,1) -111.7941 estimate D2E/DX2 ! ! D8 D(4,2,5,1) 111.7941 estimate D2E/DX2 ! ! D9 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 111.7941 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -111.7941 estimate D2E/DX2 ! ! D12 D(5,2,6,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733369 0.000000 2 13 0 0.000000 1.733369 0.000000 3 17 0 1.828844 2.752234 0.000000 4 17 0 -1.828844 2.752234 0.000000 5 35 0 0.000000 0.000000 1.786647 6 17 0 0.000000 0.000000 -1.786647 7 35 0 2.087858 -2.896533 0.000000 8 17 0 -1.956821 -2.823531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466739 0.000000 3 Cl 4.844100 2.093503 0.000000 4 Cl 4.844100 2.093503 3.657688 0.000000 5 Br 2.489313 2.489313 3.756537 3.756537 0.000000 6 Cl 2.489313 2.489313 3.756537 3.756537 3.573294 7 Br 2.390000 5.078892 5.654702 6.873799 3.992638 8 Cl 2.240000 4.959283 6.739467 5.577233 3.872155 6 7 8 6 Cl 0.000000 7 Br 3.992638 0.000000 8 Cl 3.872155 4.045337 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 -1.305601 0.545410 -0.189899 2 13 0 2.070281 -0.242073 -0.229459 3 17 0 2.648159 -2.253260 -0.166679 4 17 0 3.476729 1.306236 -0.315491 5 35 0 0.418692 0.217834 1.575373 6 17 0 0.345988 0.085503 -1.994730 7 35 0 -2.911239 -1.222182 -0.091682 8 17 0 -1.923917 2.697333 -0.257071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5226917 0.2539436 0.2228206 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 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 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 762.2610579942 Hartrees. Warning! Br atom 5 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= 683 LenP2D= 4023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39394106 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58138-101.54320-101.54316-101.53676 -56.18495 Alpha occ. eigenvalues -- -56.17120 -9.51331 -9.47685 -9.47680 -9.46810 Alpha occ. eigenvalues -- -7.27153 -7.27099 -7.26716 -7.23659 -7.23653 Alpha occ. eigenvalues -- -7.23178 -7.23172 -7.23156 -7.23149 -7.22846 Alpha occ. eigenvalues -- -7.22296 -7.22280 -4.26813 -4.25775 -2.82246 Alpha occ. eigenvalues -- -2.82150 -2.81937 -2.81198 -2.81105 -2.80898 Alpha occ. eigenvalues -- -0.87199 -0.84825 -0.83894 -0.83654 -0.82135 Alpha occ. eigenvalues -- -0.77289 -0.49437 -0.48647 -0.43472 -0.42594 Alpha occ. eigenvalues -- -0.41911 -0.40153 -0.39300 -0.39185 -0.37927 Alpha occ. eigenvalues -- -0.36766 -0.36237 -0.35951 -0.35034 -0.34433 Alpha occ. eigenvalues -- -0.34144 -0.34013 -0.31907 -0.31670 Alpha virt. eigenvalues -- -0.10389 -0.07712 -0.04527 -0.00638 0.00933 Alpha virt. eigenvalues -- 0.01027 0.01259 0.03874 0.08503 0.11823 Alpha virt. eigenvalues -- 0.12902 0.14722 0.15142 0.17115 0.17685 Alpha virt. eigenvalues -- 0.20744 0.30699 0.32184 0.32802 0.33116 Alpha virt. eigenvalues -- 0.34561 0.34864 0.37823 0.39943 0.41225 Alpha virt. eigenvalues -- 0.42397 0.43905 0.44103 0.46728 0.48086 Alpha virt. eigenvalues -- 0.49840 0.50282 0.51257 0.52612 0.52781 Alpha virt. eigenvalues -- 0.54173 0.55750 0.57990 0.58519 0.59458 Alpha virt. eigenvalues -- 0.60547 0.61660 0.62498 0.64139 0.64836 Alpha virt. eigenvalues -- 0.65347 0.69380 0.73985 0.82184 0.82949 Alpha virt. eigenvalues -- 0.83406 0.84497 0.84692 0.84823 0.85587 Alpha virt. eigenvalues -- 0.86036 0.86142 0.90912 0.90987 0.91719 Alpha virt. eigenvalues -- 0.92459 0.95816 0.99521 0.99621 1.03414 Alpha virt. eigenvalues -- 1.16591 1.21232 1.27022 19.10005 19.50545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.283904 -0.035058 -0.003132 -0.003095 0.210465 0.161152 2 Al -0.035058 11.273043 0.413412 0.413917 0.211241 0.165389 3 Cl -0.003132 0.413412 16.812493 -0.017202 -0.017764 -0.013736 4 Cl -0.003095 0.413917 -0.017202 16.812305 -0.017716 -0.013706 5 Br 0.210465 0.211241 -0.017764 -0.017716 6.790351 -0.036263 6 Cl 0.161152 0.165389 -0.013736 -0.013706 -0.036263 17.048689 7 Br 0.399128 -0.002879 0.000018 -0.000001 -0.016073 -0.012022 8 Cl 0.360745 -0.003977 -0.000001 0.000026 -0.014348 -0.011115 7 8 1 Al 0.399128 0.360745 2 Al -0.002879 -0.003977 3 Cl 0.000018 -0.000001 4 Cl -0.000001 0.000026 5 Br -0.016073 -0.014348 6 Cl -0.012022 -0.011115 7 Br 6.831233 -0.011801 8 Cl -0.011801 16.936773 Mulliken charges: 1 1 Al 0.625891 2 Al 0.564913 3 Cl -0.174088 4 Cl -0.174529 5 Br -0.109892 6 Cl -0.288389 7 Br -0.187602 8 Cl -0.256303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.625891 2 Al 0.564913 3 Cl -0.174088 4 Cl -0.174529 5 Br -0.109892 6 Cl -0.288389 7 Br -0.187602 8 Cl -0.256303 Electronic spatial extent (au): = 3365.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7410 Y= -0.2366 Z= 0.5846 Tot= 0.9730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3775 YY= -116.0550 ZZ= -105.1682 XY= 0.6361 XZ= 0.2966 YZ= 0.5257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8439 YY= -3.5214 ZZ= 7.3654 XY= 0.6361 XZ= 0.2966 YZ= 0.5257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.7975 YYY= -44.2843 ZZZ= 54.0255 XYY= -26.1210 XXY= -14.0819 XXZ= 19.9228 XZZ= -26.3330 YZZ= -11.8060 YYZ= 19.8295 XYZ= -0.0347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3244.0852 YYYY= -1399.5136 ZZZZ= -680.4750 XXXY= 133.8496 XXXZ= 35.1605 YYYX= 158.1550 YYYZ= 16.8083 ZZZX= 31.4977 ZZZY= 16.9980 XXYY= -783.9534 XXZZ= -620.2515 YYZZ= -350.2732 XXYZ= 7.0444 YYXZ= 9.2944 ZZXY= 37.6297 N-N= 7.622610579942D+02 E-N=-7.108046280826D+03 KE= 2.329373977529D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4023. 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 -0.009092966 -0.014091274 -0.012773191 2 13 -0.000054168 -0.009144707 -0.012634257 3 17 -0.001170880 -0.001658601 -0.000625530 4 17 0.001195584 -0.001644474 -0.000627384 5 35 -0.000391665 -0.001746309 -0.004302154 6 17 -0.000279924 -0.001580840 0.031982504 7 35 -0.021927622 0.011905645 -0.000547286 8 17 0.031721641 0.017960560 -0.000472702 ------------------------------------------------------------------- Cartesian Forces: Max 0.031982504 RMS 0.012409331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036452354 RMS 0.009224801 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07768 0.07799 0.08882 0.09858 Eigenvalues --- 0.10249 0.10258 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16010 0.16480 0.17088 0.17389 Eigenvalues --- 0.25000 0.25760 0.25760 RFO step: Lambda=-2.03674399D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.05577460 RMS(Int)= 0.00027556 Iteration 2 RMS(Cart)= 0.00053481 RMS(Int)= 0.00013100 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70412 -0.00343 0.00000 -0.03431 -0.03441 4.66971 R2 4.70412 -0.02154 0.00000 -0.13787 -0.13776 4.56636 R3 4.51645 -0.02495 0.00000 -0.17551 -0.17551 4.34093 R4 4.23299 -0.03645 0.00000 -0.14640 -0.14640 4.08658 R5 3.95615 -0.00183 0.00000 -0.00506 -0.00506 3.95109 R6 3.95615 -0.00184 0.00000 -0.00510 -0.00510 3.95105 R7 4.70412 -0.00121 0.00000 -0.01742 -0.01754 4.68658 R8 4.70412 -0.01951 0.00000 -0.12546 -0.12536 4.57876 A1 1.60107 -0.00214 0.00000 -0.00504 -0.00501 1.59606 A2 1.91653 0.00177 0.00000 0.00735 0.00734 1.92387 A3 1.91653 0.00069 0.00000 0.00192 0.00189 1.91842 A4 1.91653 -0.00001 0.00000 -0.00123 -0.00124 1.91529 A5 1.91653 -0.00076 0.00000 -0.00507 -0.00507 1.91146 A6 2.12502 -0.00007 0.00000 0.00059 0.00056 2.12558 A7 2.12502 0.00161 0.00000 0.00830 0.00826 2.13328 A8 1.91653 0.00104 0.00000 0.00375 0.00370 1.92023 A9 1.91653 -0.00074 0.00000 -0.00487 -0.00488 1.91165 A10 1.91653 0.00085 0.00000 0.00379 0.00373 1.92026 A11 1.91653 -0.00095 0.00000 -0.00489 -0.00488 1.91165 A12 1.60107 -0.00307 0.00000 -0.01145 -0.01149 1.58958 A13 1.54053 -0.00115 0.00000 -0.01358 -0.01409 1.52644 A14 1.54053 0.00636 0.00000 0.03007 0.03058 1.57110 D1 0.00000 -0.00023 0.00000 -0.00098 -0.00096 -0.00096 D2 1.95118 -0.00079 0.00000 -0.00302 -0.00304 1.94814 D3 -1.95118 0.00132 0.00000 0.00616 0.00617 -1.94500 D4 0.00000 0.00023 0.00000 0.00098 0.00099 0.00099 D5 -1.95118 -0.00081 0.00000 -0.00471 -0.00471 -1.95588 D6 1.95118 -0.00002 0.00000 0.00014 0.00016 1.95133 D7 -1.95118 0.00208 0.00000 0.01015 0.01017 -1.94100 D8 1.95118 -0.00187 0.00000 -0.00821 -0.00825 1.94292 D9 0.00000 0.00023 0.00000 0.00098 0.00096 0.00096 D10 1.95118 -0.00047 0.00000 -0.00238 -0.00236 1.94881 D11 -1.95118 0.00024 0.00000 0.00039 0.00036 -1.95081 D12 0.00000 -0.00023 0.00000 -0.00098 -0.00098 -0.00098 Item Value Threshold Converged? Maximum Force 0.036452 0.000015 NO RMS Force 0.009225 0.000010 NO Maximum Displacement 0.147055 0.000060 NO RMS Displacement 0.056007 0.000040 NO Predicted change in Energy=-1.055178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.004871 -1.718119 0.002407 2 13 0 0.000234 1.704368 0.001362 3 17 0 1.830281 2.715305 -0.020841 4 17 0 -1.831084 2.712912 -0.022760 5 35 0 0.000457 -0.012789 1.790755 6 17 0 0.002239 -0.012037 -1.708829 7 35 0 2.010202 -2.838305 -0.022020 8 17 0 -1.886163 -2.766931 -0.020075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.422491 0.000000 3 Cl 4.794572 2.090827 0.000000 4 Cl 4.796394 2.090805 3.661366 0.000000 5 Br 2.471105 2.480032 3.751351 3.751377 0.000000 6 Cl 2.416413 2.422974 3.691806 3.691781 3.499585 7 Br 2.297122 4.967535 5.556525 6.750666 3.912642 8 Cl 2.162526 4.852986 6.623207 5.480120 3.797860 6 7 8 6 Cl 0.000000 7 Br 3.855520 0.000000 8 Cl 3.742646 3.897020 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 -1.302660 0.520551 -0.185964 2 13 0 2.036059 -0.230898 -0.227498 3 17 0 2.618687 -2.238224 -0.175076 4 17 0 3.422159 1.329609 -0.350012 5 35 0 0.400576 0.225995 1.579987 6 17 0 0.324265 0.071850 -1.915368 7 35 0 -2.837000 -1.186958 -0.102402 8 17 0 -1.909780 2.593719 -0.285454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5422223 0.2629296 0.2316566 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 775.5827072459 Hartrees. Warning! Br atom 5 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= 4071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.45D-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 0.002485 0.000117 -0.002516 Ang= 0.41 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) = -2352.40599681 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4071. 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 -0.011111015 -0.003604413 -0.010839927 2 13 -0.000072601 -0.008331735 -0.010221601 3 17 -0.000137294 -0.000415163 -0.000278392 4 17 0.000170496 -0.000392901 -0.000279988 5 35 -0.000358200 0.000274066 -0.000035841 6 17 -0.000284149 -0.000157936 0.022039600 7 35 -0.005504672 0.002747211 -0.000293046 8 17 0.017297435 0.009880870 -0.000090805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022039600 RMS 0.007497820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019917115 RMS 0.005086748 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.06D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0122D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06476 0.07830 0.08003 0.09969 Eigenvalues --- 0.10215 0.11333 0.13736 0.13740 0.13816 Eigenvalues --- 0.13844 0.15562 0.16080 0.16601 0.17452 Eigenvalues --- 0.24961 0.25760 0.25791 RFO step: Lambda=-2.86773620D-03 EMin= 2.30002027D-03 Quartic linear search produced a step of 0.77438. Iteration 1 RMS(Cart)= 0.06053854 RMS(Int)= 0.00073037 Iteration 2 RMS(Cart)= 0.00138657 RMS(Int)= 0.00038497 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00038497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66971 0.00030 -0.02664 0.03616 0.00919 4.67890 R2 4.56636 -0.01447 -0.10668 -0.08364 -0.18999 4.37637 R3 4.34093 -0.00614 -0.13591 0.09948 -0.03643 4.30450 R4 4.08658 -0.01992 -0.11337 -0.05201 -0.16538 3.92120 R5 3.95109 -0.00032 -0.00392 0.00265 -0.00127 3.94982 R6 3.95105 -0.00034 -0.00395 0.00257 -0.00138 3.94967 R7 4.68658 -0.00007 -0.01358 0.00726 -0.00663 4.67995 R8 4.57876 -0.01421 -0.09708 -0.09235 -0.18908 4.38968 A1 1.59606 -0.00142 -0.00388 -0.00679 -0.01066 1.58540 A2 1.92387 0.00129 0.00568 0.00674 0.01241 1.93628 A3 1.91842 0.00027 0.00146 -0.00058 0.00077 1.91918 A4 1.91529 0.00018 -0.00096 0.00217 0.00121 1.91650 A5 1.91146 -0.00060 -0.00393 -0.00408 -0.00803 1.90343 A6 2.12558 -0.00009 0.00043 0.00054 0.00089 2.12648 A7 2.13328 0.00050 0.00640 -0.00197 0.00436 2.13764 A8 1.92023 0.00058 0.00286 0.00061 0.00339 1.92362 A9 1.91165 -0.00023 -0.00378 -0.00017 -0.00399 1.90766 A10 1.92026 0.00041 0.00289 0.00092 0.00372 1.92398 A11 1.91165 -0.00040 -0.00378 0.00008 -0.00369 1.90795 A12 1.58958 -0.00140 -0.00889 0.00152 -0.00731 1.58227 A13 1.52644 -0.00171 -0.01091 -0.02078 -0.03323 1.49321 A14 1.57110 0.00453 0.02368 0.02605 0.05119 1.62230 D1 -0.00096 -0.00022 -0.00075 -0.00024 -0.00094 -0.00190 D2 1.94814 -0.00037 -0.00235 0.00051 -0.00190 1.94624 D3 -1.94500 0.00096 0.00478 0.00697 0.01180 -1.93320 D4 0.00099 0.00022 0.00076 0.00026 0.00104 0.00203 D5 -1.95588 -0.00063 -0.00364 -0.00467 -0.00829 -1.96417 D6 1.95133 -0.00014 0.00012 -0.00371 -0.00352 1.94781 D7 -1.94100 0.00092 0.00788 -0.00028 0.00761 -1.93339 D8 1.94292 -0.00071 -0.00639 0.00108 -0.00537 1.93755 D9 0.00096 0.00022 0.00075 0.00024 0.00093 0.00190 D10 1.94881 -0.00018 -0.00183 0.00095 -0.00085 1.94796 D11 -1.95081 -0.00005 0.00028 -0.00186 -0.00163 -1.95244 D12 -0.00098 -0.00022 -0.00076 -0.00027 -0.00104 -0.00202 Item Value Threshold Converged? Maximum Force 0.019917 0.000015 NO RMS Force 0.005087 0.000010 NO Maximum Displacement 0.212683 0.000060 NO RMS Displacement 0.061184 0.000040 NO Predicted change in Energy=-5.672291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000541 -1.694842 0.001918 2 13 0 -0.005336 1.668646 0.000082 3 17 0 1.827265 2.672402 -0.052879 4 17 0 -1.837267 2.673145 -0.058462 5 35 0 -0.007989 -0.012523 1.818551 6 17 0 -0.002898 -0.018827 -1.596282 7 35 0 1.980455 -2.817519 -0.059859 8 17 0 -1.822652 -2.686078 -0.053069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.363492 0.000000 3 Cl 4.734627 2.090157 0.000000 4 Cl 4.738831 2.090076 3.664536 0.000000 5 Br 2.475966 2.476524 3.752230 3.752633 0.000000 6 Cl 2.315874 2.322919 3.601986 3.602294 3.414843 7 Br 2.277842 4.906387 5.492061 6.687480 3.917950 8 Cl 2.075009 4.719014 6.483456 5.359246 3.734148 6 7 8 6 Cl 0.000000 7 Br 3.758584 0.000000 8 Cl 3.578720 3.805384 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 -1.277324 0.529382 -0.185486 2 13 0 1.995429 -0.245089 -0.234029 3 17 0 2.548049 -2.260449 -0.192885 4 17 0 3.393089 1.298452 -0.414154 5 35 0 0.409921 0.245196 1.604165 6 17 0 0.310280 0.057069 -1.804036 7 35 0 -2.827541 -1.138080 -0.115055 8 17 0 -1.823103 2.525817 -0.333935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5568544 0.2694169 0.2382636 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 790.8832841727 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.83D-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= 0.999972 0.004612 -0.001062 0.005724 Ang= 0.85 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) = -2352.41086092 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4112. 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 0.005737610 0.003676500 -0.002638322 2 13 0.000066977 -0.003151520 -0.002871082 3 17 0.000490351 0.000661420 0.000089684 4 17 -0.000550907 0.000683215 0.000083822 5 35 0.000147028 0.000494252 0.002026952 6 17 0.000155579 0.000948029 0.003108706 7 35 -0.000383688 0.000136574 0.000187655 8 17 -0.005662950 -0.003448471 0.000012584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737610 RMS 0.002346666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006619906 RMS 0.001344449 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 DE= -4.86D-03 DEPred=-5.67D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7287D-01 Trust test= 8.58D-01 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07087 0.07879 0.07900 0.10083 Eigenvalues --- 0.10224 0.11305 0.13623 0.13638 0.13652 Eigenvalues --- 0.13739 0.16136 0.16712 0.17518 0.18832 Eigenvalues --- 0.24947 0.25760 0.25843 RFO step: Lambda=-3.91713582D-04 EMin= 2.30008234D-03 Quartic linear search produced a step of -0.02006. Iteration 1 RMS(Cart)= 0.00812393 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67890 0.00137 -0.00018 0.01390 0.01371 4.69261 R2 4.37637 -0.00160 0.00381 -0.02489 -0.02109 4.35528 R3 4.30450 -0.00041 0.00073 -0.01039 -0.00965 4.29484 R4 3.92120 0.00662 0.00332 0.02883 0.03215 3.95335 R5 3.94982 0.00075 0.00003 0.00268 0.00270 3.95252 R6 3.94967 0.00081 0.00003 0.00291 0.00294 3.95261 R7 4.67995 0.00073 0.00013 0.00672 0.00686 4.68681 R8 4.38968 -0.00276 0.00379 -0.03530 -0.03151 4.35817 A1 1.58540 0.00010 0.00021 -0.00069 -0.00048 1.58492 A2 1.93628 -0.00037 -0.00025 -0.00210 -0.00236 1.93392 A3 1.91918 0.00003 -0.00002 0.00025 0.00024 1.91942 A4 1.91650 0.00019 -0.00002 0.00131 0.00129 1.91779 A5 1.90343 0.00058 0.00016 0.00377 0.00392 1.90736 A6 2.12648 -0.00036 -0.00002 -0.00196 -0.00199 2.12449 A7 2.13764 -0.00063 -0.00009 -0.00386 -0.00395 2.13369 A8 1.92362 -0.00010 -0.00007 -0.00031 -0.00039 1.92323 A9 1.90766 0.00025 0.00008 0.00175 0.00183 1.90949 A10 1.92398 0.00000 -0.00007 -0.00030 -0.00037 1.92360 A11 1.90795 0.00032 0.00007 0.00166 0.00173 1.90968 A12 1.58227 0.00050 0.00015 0.00323 0.00337 1.58565 A13 1.49321 -0.00099 0.00067 -0.01012 -0.00943 1.48378 A14 1.62230 0.00039 -0.00103 0.00759 0.00654 1.62884 D1 -0.00190 0.00010 0.00002 0.00187 0.00188 -0.00003 D2 1.94624 0.00028 0.00004 0.00265 0.00268 1.94892 D3 -1.93320 -0.00056 -0.00024 -0.00195 -0.00219 -1.93539 D4 0.00203 -0.00010 -0.00002 -0.00197 -0.00200 0.00003 D5 -1.96417 0.00023 0.00017 0.00035 0.00051 -1.96365 D6 1.94781 0.00005 0.00007 -0.00139 -0.00132 1.94649 D7 -1.93339 -0.00055 -0.00015 -0.00498 -0.00512 -1.93851 D8 1.93755 0.00045 0.00011 0.00117 0.00128 1.93883 D9 0.00190 -0.00010 -0.00002 -0.00186 -0.00187 0.00003 D10 1.94796 0.00023 0.00002 0.00313 0.00316 1.95112 D11 -1.95244 -0.00014 0.00003 0.00080 0.00084 -1.95160 D12 -0.00202 0.00010 0.00002 0.00197 0.00200 -0.00003 Item Value Threshold Converged? Maximum Force 0.006620 0.000015 NO RMS Force 0.001344 0.000010 NO Maximum Displacement 0.022249 0.000060 NO RMS Displacement 0.008127 0.000040 NO Predicted change in Energy=-1.964886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001766 -1.690646 -0.001671 2 13 0 -0.003515 1.663022 -0.002889 3 17 0 1.826780 2.673901 -0.056527 4 17 0 -1.836377 2.669002 -0.062397 5 35 0 -0.003705 -0.010881 1.827197 6 17 0 0.001511 -0.015432 -1.584509 7 35 0 1.978081 -2.811262 -0.062611 8 17 0 -1.833504 -2.693301 -0.056592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.353672 0.000000 3 Cl 4.731062 2.091586 0.000000 4 Cl 4.731700 2.091631 3.663166 0.000000 5 Br 2.483224 2.480155 3.755948 3.756465 0.000000 6 Cl 2.304716 2.306242 3.591496 3.591774 3.411713 7 Br 2.272733 4.893823 5.487252 6.677078 3.916756 8 Cl 2.092020 4.725388 6.496501 5.362306 3.753958 6 7 8 6 Cl 0.000000 7 Br 3.746954 0.000000 8 Cl 3.587867 3.813414 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 -1.276064 0.523344 -0.188955 2 13 0 1.989070 -0.240568 -0.238535 3 17 0 2.553927 -2.254065 -0.199834 4 17 0 3.384619 1.306917 -0.419228 5 35 0 0.409940 0.241312 1.612225 6 17 0 0.311191 0.054819 -1.792956 7 35 0 -2.819195 -1.143718 -0.118485 8 17 0 -1.834747 2.533984 -0.336426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550596 0.2698225 0.2384996 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 791.0708021548 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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= 0.999999 -0.000592 -0.000071 -0.001219 Ang= -0.16 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) = -2352.41108720 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000016947 0.000983614 -0.000691936 2 13 -0.000004800 -0.001228622 -0.000843616 3 17 0.000218942 0.000429471 0.000085192 4 17 -0.000220758 0.000433228 0.000084586 5 35 0.000001960 0.000111690 0.000854270 6 17 -0.000011172 0.000315795 0.000335585 7 35 0.000631264 -0.000529893 0.000087135 8 17 -0.000632384 -0.000515283 0.000088786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228622 RMS 0.000519050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807764 RMS 0.000327717 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.26D-04 DEPred=-1.96D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 1.4270D+00 1.6636D-01 Trust test= 1.15D+00 RLast= 5.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06343 0.07797 0.07885 0.10055 Eigenvalues --- 0.10206 0.12008 0.13456 0.13668 0.13680 Eigenvalues --- 0.13714 0.15500 0.16690 0.17440 0.18184 Eigenvalues --- 0.24972 0.25661 0.25760 RFO step: Lambda=-2.04913127D-05 EMin= 2.29986568D-03 Quartic linear search produced a step of 0.18173. Iteration 1 RMS(Cart)= 0.00255273 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69261 0.00046 0.00249 0.00368 0.00618 4.69879 R2 4.35528 -0.00011 -0.00383 -0.00003 -0.00387 4.35142 R3 4.29484 0.00081 -0.00175 0.00814 0.00638 4.30123 R4 3.95335 0.00080 0.00584 -0.00101 0.00483 3.95818 R5 3.95252 0.00040 0.00049 0.00135 0.00184 3.95437 R6 3.95261 0.00040 0.00053 0.00133 0.00187 3.95447 R7 4.68681 0.00032 0.00125 0.00328 0.00453 4.69134 R8 4.35817 -0.00051 -0.00573 -0.00300 -0.00872 4.34944 A1 1.58492 0.00021 -0.00009 0.00106 0.00097 1.58589 A2 1.93392 -0.00011 -0.00043 -0.00052 -0.00095 1.93297 A3 1.91942 -0.00011 0.00004 -0.00097 -0.00093 1.91849 A4 1.91779 0.00024 0.00023 0.00195 0.00219 1.91998 A5 1.90736 0.00021 0.00071 0.00126 0.00197 1.90933 A6 2.12449 -0.00028 -0.00036 -0.00186 -0.00223 2.12226 A7 2.13369 -0.00050 -0.00072 -0.00319 -0.00392 2.12977 A8 1.92323 -0.00004 -0.00007 -0.00040 -0.00048 1.92275 A9 1.90949 0.00026 0.00033 0.00180 0.00213 1.91161 A10 1.92360 -0.00004 -0.00007 -0.00032 -0.00039 1.92321 A11 1.90968 0.00026 0.00031 0.00186 0.00217 1.91184 A12 1.58565 0.00032 0.00061 0.00180 0.00241 1.58805 A13 1.48378 -0.00040 -0.00171 -0.00240 -0.00411 1.47968 A14 1.62884 -0.00013 0.00119 -0.00046 0.00073 1.62956 D1 -0.00003 0.00000 0.00034 0.00030 0.00063 0.00061 D2 1.94892 0.00033 0.00049 0.00276 0.00324 1.95217 D3 -1.93539 -0.00029 -0.00040 -0.00132 -0.00172 -1.93711 D4 0.00003 0.00000 -0.00036 -0.00032 -0.00068 -0.00065 D5 -1.96365 0.00000 0.00009 -0.00051 -0.00041 -1.96407 D6 1.94649 -0.00001 -0.00024 -0.00076 -0.00100 1.94548 D7 -1.93851 -0.00040 -0.00093 -0.00288 -0.00381 -1.94233 D8 1.93883 0.00040 0.00023 0.00237 0.00261 1.94144 D9 0.00003 0.00000 -0.00034 -0.00030 -0.00063 -0.00061 D10 1.95112 0.00012 0.00057 0.00086 0.00144 1.95255 D11 -1.95160 -0.00013 0.00015 -0.00033 -0.00018 -1.95178 D12 -0.00003 0.00000 0.00036 0.00032 0.00068 0.00066 Item Value Threshold Converged? Maximum Force 0.000808 0.000015 NO RMS Force 0.000328 0.000010 NO Maximum Displacement 0.006821 0.000060 NO RMS Displacement 0.002553 0.000040 NO Predicted change in Energy=-1.559008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001821 -1.689209 -0.004019 2 13 0 -0.003589 1.660762 -0.005204 3 17 0 1.825103 2.676670 -0.056499 4 17 0 -1.835805 2.670104 -0.062292 5 35 0 -0.002863 -0.010655 1.830396 6 17 0 0.002214 -0.014060 -1.583945 7 35 0 1.979242 -2.814871 -0.062072 8 17 0 -1.835088 -2.694337 -0.056365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349975 0.000000 3 Cl 4.731597 2.092562 0.000000 4 Cl 4.731160 2.092618 3.660919 0.000000 5 Br 2.486492 2.482552 3.758131 3.758779 0.000000 6 Cl 2.302670 2.301627 3.591106 3.591446 3.414347 7 Br 2.276110 4.895522 5.493706 6.681283 3.920944 8 Cl 2.094578 4.724817 6.499594 5.364445 3.757535 6 7 8 6 Cl 0.000000 7 Br 3.750904 0.000000 8 Cl 3.590691 3.816238 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 -1.274323 0.523007 -0.191947 2 13 0 1.987218 -0.240054 -0.241165 3 17 0 2.557316 -2.253047 -0.200408 4 17 0 3.386040 1.306123 -0.419164 5 35 0 0.410268 0.240559 1.614989 6 17 0 0.312955 0.054103 -1.792874 7 35 0 -2.822613 -1.143763 -0.118775 8 17 0 -1.834873 2.535981 -0.336791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545365 0.2693915 0.2382409 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 790.9215861803 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 -0.000071 0.000046 0.000055 Ang= -0.01 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) = -2352.41110465 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000031379 0.000036741 0.000007348 2 13 -0.000005019 -0.000412060 -0.000061038 3 17 0.000022109 0.000189461 0.000038523 4 17 -0.000019754 0.000189700 0.000039806 5 35 0.000001951 0.000005005 0.000101180 6 17 -0.000010365 0.000042128 -0.000186373 7 35 -0.000126885 -0.000019397 0.000033023 8 17 0.000106582 -0.000031578 0.000027531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412060 RMS 0.000117141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290836 RMS 0.000107382 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.75D-05 DEPred=-1.56D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.4270D+00 5.4080D-02 Trust test= 1.12D+00 RLast= 1.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06325 0.07673 0.07897 0.09995 Eigenvalues --- 0.10036 0.11619 0.12589 0.13685 0.13717 Eigenvalues --- 0.13745 0.14648 0.16662 0.17423 0.20377 Eigenvalues --- 0.24934 0.25429 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.07851027D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12815 -0.12815 Iteration 1 RMS(Cart)= 0.00133906 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69879 0.00001 0.00079 0.00008 0.00087 4.69966 R2 4.35142 0.00012 -0.00050 0.00139 0.00090 4.35231 R3 4.30123 -0.00010 0.00082 -0.00160 -0.00078 4.30045 R4 3.95818 -0.00008 0.00062 -0.00022 0.00040 3.95858 R5 3.95437 0.00011 0.00024 0.00041 0.00065 3.95502 R6 3.95447 0.00011 0.00024 0.00040 0.00064 3.95512 R7 4.69134 0.00001 0.00058 0.00004 0.00062 4.69197 R8 4.34944 0.00006 -0.00112 0.00076 -0.00036 4.34908 A1 1.58589 0.00010 0.00012 0.00056 0.00068 1.58657 A2 1.93297 -0.00002 -0.00012 -0.00012 -0.00024 1.93274 A3 1.91849 -0.00001 -0.00012 -0.00008 -0.00020 1.91829 A4 1.91998 0.00009 0.00028 0.00064 0.00092 1.92090 A5 1.90933 0.00007 0.00025 0.00047 0.00072 1.91004 A6 2.12226 -0.00015 -0.00029 -0.00100 -0.00129 2.12097 A7 2.12977 -0.00029 -0.00050 -0.00185 -0.00236 2.12742 A8 1.92275 0.00001 -0.00006 -0.00003 -0.00010 1.92265 A9 1.91161 0.00014 0.00027 0.00097 0.00125 1.91286 A10 1.92321 0.00001 -0.00005 -0.00001 -0.00006 1.92316 A11 1.91184 0.00014 0.00028 0.00099 0.00127 1.91311 A12 1.58805 0.00011 0.00031 0.00070 0.00101 1.58907 A13 1.47968 -0.00008 -0.00053 -0.00035 -0.00088 1.47880 A14 1.62956 -0.00013 0.00009 -0.00091 -0.00082 1.62875 D1 0.00061 0.00000 0.00008 -0.00013 -0.00005 0.00055 D2 1.95217 0.00013 0.00042 0.00077 0.00118 1.95335 D3 -1.93711 -0.00011 -0.00022 -0.00084 -0.00106 -1.93818 D4 -0.00065 0.00000 -0.00009 0.00015 0.00006 -0.00060 D5 -1.96407 -0.00004 -0.00005 -0.00006 -0.00011 -1.96418 D6 1.94548 0.00004 -0.00013 0.00035 0.00022 1.94570 D7 -1.94233 -0.00020 -0.00049 -0.00119 -0.00168 -1.94401 D8 1.94144 0.00020 0.00033 0.00149 0.00182 1.94325 D9 -0.00061 0.00000 -0.00008 0.00013 0.00005 -0.00055 D10 1.95255 0.00007 0.00018 0.00025 0.00043 1.95299 D11 -1.95178 -0.00008 -0.00002 -0.00057 -0.00060 -1.95238 D12 0.00066 0.00000 0.00009 -0.00015 -0.00006 0.00060 Item Value Threshold Converged? Maximum Force 0.000291 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.003036 0.000060 NO RMS Displacement 0.001339 0.000040 NO Predicted change in Energy=-1.548632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001998 -1.689031 -0.004730 2 13 0 -0.003594 1.659858 -0.006146 3 17 0 1.824202 2.678166 -0.055797 4 17 0 -1.834911 2.671635 -0.061426 5 35 0 -0.002751 -0.010792 1.830598 6 17 0 0.002152 -0.014075 -1.585552 7 35 0 1.978363 -2.815794 -0.061191 8 17 0 -1.834422 -2.695562 -0.055755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348893 0.000000 3 Cl 4.732382 2.092906 0.000000 4 Cl 4.732109 2.092957 3.659123 0.000000 5 Br 2.486953 2.482881 3.758555 3.759252 0.000000 6 Cl 2.303144 2.301436 3.592795 3.593160 3.416155 7 Br 2.275698 4.895165 5.496125 6.682285 3.920678 8 Cl 2.094790 4.724835 6.500959 5.367200 3.757836 6 7 8 6 Cl 0.000000 7 Br 3.752161 0.000000 8 Cl 3.592165 3.814684 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 -1.274353 0.522090 -0.192879 2 13 0 1.986514 -0.239106 -0.242084 3 17 0 2.560088 -2.251439 -0.199883 4 17 0 3.386878 1.306372 -0.418007 5 35 0 0.409931 0.240427 1.615101 6 17 0 0.313123 0.054249 -1.794603 7 35 0 -2.822696 -1.144012 -0.118441 8 17 0 -1.837225 2.534741 -0.336245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546831 0.2692268 0.2381855 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 790.8124144711 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 -0.000027 0.000027 -0.000186 Ang= -0.02 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) = -2352.41110667 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000110504 0.000011763 0.000087144 2 13 -0.000005339 -0.000184124 0.000042037 3 17 -0.000027808 0.000075296 0.000006250 4 17 0.000030778 0.000075241 0.000007945 5 35 -0.000000970 -0.000004057 -0.000084667 6 17 -0.000011498 0.000011345 -0.000055329 7 35 -0.000018307 -0.000031472 -0.000000988 8 17 0.000143648 0.000046008 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184124 RMS 0.000065633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151494 RMS 0.000052101 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.02D-06 DEPred=-1.55D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-03 DXNew= 1.4270D+00 1.5798D-02 Trust test= 1.31D+00 RLast= 5.27D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05869 0.07752 0.07979 0.08540 Eigenvalues --- 0.10016 0.10665 0.13167 0.13717 0.13736 Eigenvalues --- 0.13772 0.14423 0.16653 0.17416 0.18883 Eigenvalues --- 0.25176 0.25759 0.25911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.85095445D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48756 -0.52155 0.03400 Iteration 1 RMS(Cart)= 0.00087783 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69966 -0.00007 0.00021 -0.00089 -0.00068 4.69898 R2 4.35231 0.00004 0.00057 -0.00013 0.00044 4.35275 R3 4.30045 0.00000 -0.00060 0.00073 0.00013 4.30058 R4 3.95858 -0.00015 0.00003 -0.00075 -0.00071 3.95786 R5 3.95502 0.00001 0.00025 -0.00001 0.00025 3.95526 R6 3.95512 0.00001 0.00025 -0.00002 0.00023 3.95535 R7 4.69197 -0.00006 0.00015 -0.00087 -0.00072 4.69124 R8 4.34908 0.00002 0.00012 -0.00049 -0.00037 4.34871 A1 1.58657 0.00001 0.00030 -0.00002 0.00028 1.58685 A2 1.93274 0.00002 -0.00008 0.00023 0.00014 1.93288 A3 1.91829 0.00002 -0.00006 0.00015 0.00009 1.91838 A4 1.92090 0.00003 0.00037 0.00012 0.00050 1.92140 A5 1.91004 0.00000 0.00028 -0.00011 0.00018 1.91022 A6 2.12097 -0.00007 -0.00055 -0.00030 -0.00085 2.12012 A7 2.12742 -0.00015 -0.00102 -0.00081 -0.00182 2.12559 A8 1.92265 0.00003 -0.00003 0.00022 0.00018 1.92284 A9 1.91286 0.00006 0.00054 0.00027 0.00080 1.91366 A10 1.92316 0.00003 -0.00001 0.00024 0.00023 1.92338 A11 1.91311 0.00006 0.00054 0.00028 0.00083 1.91394 A12 1.58907 0.00001 0.00041 0.00006 0.00047 1.58954 A13 1.47880 0.00001 -0.00029 0.00009 -0.00020 1.47860 A14 1.62875 -0.00003 -0.00042 -0.00014 -0.00056 1.62819 D1 0.00055 0.00000 -0.00005 -0.00007 -0.00012 0.00043 D2 1.95335 0.00004 0.00047 0.00009 0.00056 1.95390 D3 -1.93818 -0.00001 -0.00046 0.00002 -0.00044 -1.93862 D4 -0.00060 0.00000 0.00005 0.00008 0.00013 -0.00047 D5 -1.96418 -0.00003 -0.00004 -0.00018 -0.00022 -1.96440 D6 1.94570 0.00003 0.00014 0.00022 0.00036 1.94607 D7 -1.94401 -0.00007 -0.00069 -0.00027 -0.00096 -1.94497 D8 1.94325 0.00008 0.00080 0.00044 0.00124 1.94450 D9 -0.00055 0.00000 0.00005 0.00007 0.00012 -0.00043 D10 1.95299 0.00005 0.00016 0.00022 0.00038 1.95337 D11 -1.95238 -0.00005 -0.00029 -0.00041 -0.00069 -1.95307 D12 0.00060 0.00000 -0.00005 -0.00008 -0.00013 0.00047 Item Value Threshold Converged? Maximum Force 0.000151 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.002251 0.000060 NO RMS Displacement 0.000878 0.000040 NO Predicted change in Energy=-4.706494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.002043 -1.688896 -0.004829 2 13 0 -0.003680 1.659134 -0.006534 3 17 0 1.823373 2.679077 -0.055433 4 17 0 -1.834104 2.672826 -0.060917 5 35 0 -0.002840 -0.010911 1.830243 6 17 0 0.001910 -0.014212 -1.586275 7 35 0 1.977968 -2.816602 -0.060736 8 17 0 -1.833633 -2.696012 -0.055519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348036 0.000000 3 Cl 4.732757 2.093036 0.000000 4 Cl 4.732779 2.093079 3.657486 0.000000 5 Br 2.486593 2.482499 3.758572 3.759316 0.000000 6 Cl 2.303376 2.301239 3.593746 3.594139 3.416523 7 Br 2.275769 4.895108 5.497856 6.683241 3.920625 8 Cl 2.094411 4.724238 6.501175 5.368841 3.757349 6 7 8 6 Cl 0.000000 7 Br 3.753061 0.000000 8 Cl 3.592282 3.813511 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 -1.274242 0.521722 -0.193053 2 13 0 1.985946 -0.238596 -0.242385 3 17 0 2.561648 -2.250443 -0.199530 4 17 0 3.387736 1.305872 -0.417262 5 35 0 0.409767 0.240471 1.614752 6 17 0 0.313188 0.054515 -1.795340 7 35 0 -2.823103 -1.143977 -0.118210 8 17 0 -1.838186 2.533709 -0.336000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549467 0.2691291 0.2381514 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 790.8057824763 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000016 -0.000065 Ang= -0.01 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) = -2352.41110724 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000698 -0.000011746 0.000068219 2 13 -0.000002375 -0.000016824 0.000042590 3 17 -0.000024404 0.000014159 -0.000007850 4 17 0.000025300 0.000014146 -0.000006148 5 35 0.000002226 -0.000008396 -0.000065263 6 17 -0.000004307 0.000000111 -0.000006441 7 35 -0.000016277 0.000002355 -0.000011291 8 17 0.000020535 0.000006194 -0.000013816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068219 RMS 0.000024216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047610 RMS 0.000020389 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.74D-07 DEPred=-4.71D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.50D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05733 0.06598 0.07882 0.08544 Eigenvalues --- 0.09998 0.10728 0.13468 0.13732 0.13746 Eigenvalues --- 0.13768 0.14199 0.16649 0.17086 0.17954 Eigenvalues --- 0.25252 0.25760 0.26519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.88308102D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31258 -0.37509 0.03820 0.02430 Iteration 1 RMS(Cart)= 0.00029891 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69898 -0.00004 -0.00042 -0.00012 -0.00054 4.69844 R2 4.35275 0.00001 0.00017 0.00013 0.00030 4.35305 R3 4.30058 -0.00002 -0.00006 -0.00004 -0.00010 4.30048 R4 3.95786 -0.00002 -0.00037 0.00022 -0.00015 3.95771 R5 3.95526 -0.00001 -0.00001 -0.00002 -0.00002 3.95524 R6 3.95535 -0.00002 -0.00001 -0.00002 -0.00003 3.95531 R7 4.69124 -0.00002 -0.00037 0.00001 -0.00037 4.69087 R8 4.34871 0.00001 0.00012 -0.00002 0.00010 4.34881 A1 1.58685 -0.00002 0.00002 -0.00008 -0.00005 1.58680 A2 1.93288 0.00003 0.00008 0.00012 0.00020 1.93308 A3 1.91838 0.00003 0.00006 0.00015 0.00022 1.91860 A4 1.92140 -0.00001 0.00005 -0.00006 -0.00001 1.92138 A5 1.91022 -0.00001 -0.00004 -0.00010 -0.00014 1.91009 A6 2.12012 -0.00001 -0.00013 -0.00005 -0.00018 2.11994 A7 2.12559 -0.00005 -0.00033 -0.00024 -0.00057 2.12503 A8 1.92284 0.00003 0.00008 0.00015 0.00022 1.92306 A9 1.91366 0.00001 0.00012 0.00003 0.00015 1.91381 A10 1.92338 0.00003 0.00008 0.00016 0.00024 1.92362 A11 1.91394 0.00001 0.00013 0.00003 0.00016 1.91410 A12 1.58954 -0.00003 0.00003 -0.00007 -0.00005 1.58949 A13 1.47860 0.00003 0.00009 0.00009 0.00019 1.47879 A14 1.62819 0.00002 -0.00014 0.00006 -0.00009 1.62810 D1 0.00043 0.00000 -0.00005 0.00001 -0.00004 0.00040 D2 1.95390 -0.00001 0.00002 -0.00006 -0.00004 1.95387 D3 -1.93862 0.00002 -0.00003 0.00013 0.00010 -1.93852 D4 -0.00047 0.00000 0.00005 -0.00002 0.00004 -0.00043 D5 -1.96440 -0.00002 -0.00005 -0.00011 -0.00016 -1.96456 D6 1.94607 0.00002 0.00012 0.00010 0.00023 1.94629 D7 -1.94497 -0.00001 -0.00010 -0.00004 -0.00014 -1.94511 D8 1.94450 0.00001 0.00021 0.00002 0.00023 1.94472 D9 -0.00043 0.00000 0.00005 -0.00001 0.00004 -0.00040 D10 1.95337 0.00002 0.00006 0.00015 0.00020 1.95357 D11 -1.95307 -0.00002 -0.00018 -0.00013 -0.00030 -1.95338 D12 0.00047 0.00000 -0.00005 0.00002 -0.00004 0.00043 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.000870 0.000060 NO RMS Displacement 0.000299 0.000040 NO Predicted change in Energy=-5.821063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.002073 -1.689004 -0.004588 2 13 0 -0.003703 1.659048 -0.006460 3 17 0 1.823072 2.679457 -0.055469 4 17 0 -1.833803 2.673286 -0.060903 5 35 0 -0.002847 -0.010983 1.830066 6 17 0 0.001842 -0.014314 -1.586262 7 35 0 1.977846 -2.816856 -0.060750 8 17 0 -1.833442 -2.696230 -0.055633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348057 0.000000 3 Cl 4.733083 2.093023 0.000000 4 Cl 4.733201 2.093062 3.656885 0.000000 5 Br 2.486309 2.482304 3.758683 3.759450 0.000000 6 Cl 2.303537 2.301292 3.593968 3.594372 3.416333 7 Br 2.275716 4.895222 5.498494 6.683586 3.920619 8 Cl 2.094332 4.724278 6.501392 5.369518 3.757324 6 7 8 6 Cl 0.000000 7 Br 3.753134 0.000000 8 Cl 3.592181 3.813200 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 -1.274361 0.521607 -0.192785 2 13 0 1.985918 -0.238404 -0.242271 3 17 0 2.562300 -2.250046 -0.199556 4 17 0 3.388039 1.305738 -0.417179 5 35 0 0.409691 0.240491 1.614609 6 17 0 0.313139 0.054621 -1.795298 7 35 0 -2.823199 -1.144054 -0.118224 8 17 0 -1.838624 2.533397 -0.336069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550482 0.2690946 0.2381328 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 790.8012376083 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000004 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110732 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000007867 -0.000004937 0.000019190 2 13 -0.000001103 0.000003462 0.000003445 3 17 -0.000008616 0.000003549 -0.000004227 4 17 0.000008697 0.000003487 -0.000002536 5 35 0.000002106 -0.000004581 -0.000018611 6 17 -0.000002113 0.000002326 0.000016496 7 35 -0.000000541 0.000000161 -0.000006619 8 17 -0.000006296 -0.000003468 -0.000007138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019190 RMS 0.000007850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021009 RMS 0.000009646 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.13D-08 DEPred=-5.82D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.24D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05244 0.06499 0.07965 0.08394 Eigenvalues --- 0.09992 0.10755 0.11717 0.13705 0.13749 Eigenvalues --- 0.13762 0.13857 0.16647 0.16996 0.19341 Eigenvalues --- 0.24667 0.25483 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.42491117D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.80655 -0.96484 0.13768 0.04081 -0.02021 Iteration 1 RMS(Cart)= 0.00019980 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69844 -0.00001 -0.00022 0.00005 -0.00017 4.69827 R2 4.35305 0.00000 0.00008 -0.00004 0.00004 4.35310 R3 4.30048 0.00000 0.00004 -0.00006 -0.00002 4.30046 R4 3.95771 0.00001 0.00008 -0.00005 0.00003 3.95774 R5 3.95524 -0.00001 -0.00003 0.00001 -0.00003 3.95521 R6 3.95531 -0.00001 -0.00004 0.00001 -0.00003 3.95528 R7 4.69087 0.00000 -0.00010 0.00010 0.00000 4.69087 R8 4.34881 -0.00001 -0.00003 -0.00008 -0.00011 4.34871 A1 1.58680 -0.00002 -0.00008 -0.00004 -0.00012 1.58668 A2 1.93308 0.00001 0.00013 0.00002 0.00014 1.93323 A3 1.91860 0.00001 0.00014 0.00002 0.00017 1.91877 A4 1.92138 0.00000 -0.00006 0.00000 -0.00006 1.92132 A5 1.91009 -0.00001 -0.00011 -0.00001 -0.00013 1.90996 A6 2.11994 0.00000 -0.00003 0.00000 -0.00003 2.11991 A7 2.12503 -0.00001 -0.00020 -0.00003 -0.00023 2.12480 A8 1.92306 0.00001 0.00014 0.00000 0.00014 1.92320 A9 1.91381 0.00000 0.00001 0.00003 0.00004 1.91385 A10 1.92362 0.00001 0.00015 0.00001 0.00016 1.92378 A11 1.91410 0.00000 0.00001 0.00003 0.00005 1.91415 A12 1.58949 -0.00002 -0.00009 -0.00004 -0.00013 1.58936 A13 1.47879 0.00002 0.00012 0.00001 0.00013 1.47892 A14 1.62810 0.00002 0.00005 0.00007 0.00012 1.62823 D1 0.00040 0.00000 0.00000 -0.00001 0.00000 0.00040 D2 1.95387 -0.00001 -0.00008 -0.00002 -0.00009 1.95378 D3 -1.93852 0.00001 0.00014 0.00002 0.00016 -1.93836 D4 -0.00043 0.00000 -0.00001 0.00001 0.00000 -0.00043 D5 -1.96456 0.00000 -0.00010 0.00000 -0.00010 -1.96465 D6 1.94629 0.00001 0.00010 0.00001 0.00012 1.94641 D7 -1.94511 0.00000 0.00000 -0.00001 -0.00002 -1.94512 D8 1.94472 0.00000 0.00000 0.00002 0.00003 1.94475 D9 -0.00040 0.00000 0.00000 0.00001 0.00000 -0.00040 D10 1.95357 0.00001 0.00012 -0.00002 0.00011 1.95368 D11 -1.95338 -0.00001 -0.00013 0.00000 -0.00013 -1.95351 D12 0.00043 0.00000 0.00001 -0.00001 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000465 0.000060 NO RMS Displacement 0.000200 0.000040 NO Predicted change in Energy=-1.096140D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.002090 -1.689134 -0.004393 2 13 0 -0.003712 1.659089 -0.006391 3 17 0 1.822936 2.679689 -0.055587 4 17 0 -1.833680 2.673524 -0.060999 5 35 0 -0.002827 -0.011025 1.830057 6 17 0 0.001828 -0.014363 -1.586016 7 35 0 1.977829 -2.817011 -0.060862 8 17 0 -1.833428 -2.696365 -0.055807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348228 0.000000 3 Cl 4.733362 2.093009 0.000000 4 Cl 4.733501 2.093046 3.656624 0.000000 5 Br 2.486218 2.482302 3.758857 3.759643 0.000000 6 Cl 2.303560 2.301236 3.593962 3.594371 3.416078 7 Br 2.275707 4.895400 5.498885 6.683829 3.920731 8 Cl 2.094345 4.724434 6.501611 5.369891 3.757477 6 7 8 6 Cl 0.000000 7 Br 3.753067 0.000000 8 Cl 3.592052 3.813169 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 -1.274489 0.521573 -0.192563 2 13 0 1.985990 -0.238321 -0.242194 3 17 0 2.562668 -2.249868 -0.199676 4 17 0 3.388202 1.305697 -0.417271 5 35 0 0.409664 0.240496 1.614618 6 17 0 0.313109 0.054667 -1.795035 7 35 0 -2.823282 -1.144131 -0.118299 8 17 0 -1.838853 2.533324 -0.336215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550831 0.2690716 0.2381157 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 790.7976223360 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001773 -0.000004971 0.000000987 2 13 -0.000000371 0.000005085 -0.000005953 3 17 -0.000000181 0.000000598 0.000000412 4 17 -0.000000102 0.000000411 0.000002171 5 35 0.000001438 -0.000001453 0.000000724 6 17 -0.000001165 0.000001801 0.000003276 7 35 0.000001358 -0.000000158 -0.000001479 8 17 -0.000002751 -0.000001313 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005953 RMS 0.000002319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006179 RMS 0.000002350 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.72D-08 DEPred=-1.10D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.05D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05247 0.06441 0.07931 0.08655 Eigenvalues --- 0.09733 0.10014 0.10816 0.13730 0.13747 Eigenvalues --- 0.13950 0.14185 0.16634 0.16791 0.18160 Eigenvalues --- 0.20703 0.25634 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.92268221D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19772 -0.23432 0.02192 0.02441 -0.00973 Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69827 0.00000 0.00000 0.00000 0.00000 4.69827 R2 4.35310 0.00000 0.00000 0.00004 0.00004 4.35313 R3 4.30046 0.00000 -0.00001 0.00001 0.00000 4.30047 R4 3.95774 0.00000 0.00003 -0.00001 0.00002 3.95776 R5 3.95521 0.00000 0.00000 0.00000 0.00000 3.95521 R6 3.95528 0.00000 0.00000 0.00000 0.00000 3.95528 R7 4.69087 0.00000 0.00003 0.00003 0.00006 4.69093 R8 4.34871 0.00000 -0.00002 0.00001 -0.00001 4.34870 A1 1.58668 -0.00001 -0.00002 -0.00002 -0.00004 1.58664 A2 1.93323 0.00000 0.00002 0.00000 0.00001 1.93324 A3 1.91877 0.00000 0.00002 0.00000 0.00002 1.91879 A4 1.92132 0.00000 -0.00001 0.00001 0.00000 1.92132 A5 1.90996 0.00000 -0.00002 0.00000 -0.00002 1.90994 A6 2.11991 0.00000 0.00000 0.00001 0.00001 2.11991 A7 2.12480 0.00000 -0.00002 0.00000 -0.00002 2.12478 A8 1.92320 0.00000 0.00002 -0.00001 0.00000 1.92320 A9 1.91385 0.00000 0.00000 0.00002 0.00002 1.91387 A10 1.92378 0.00000 0.00002 -0.00001 0.00001 1.92379 A11 1.91415 0.00000 0.00000 0.00002 0.00002 1.91417 A12 1.58936 -0.00001 -0.00002 -0.00002 -0.00004 1.58932 A13 1.47892 0.00000 0.00001 0.00002 0.00003 1.47895 A14 1.62823 0.00001 0.00003 0.00002 0.00004 1.62827 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D2 1.95378 0.00000 -0.00001 -0.00001 -0.00002 1.95376 D3 -1.93836 0.00000 0.00002 0.00000 0.00003 -1.93834 D4 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D5 -1.96465 0.00000 -0.00001 0.00001 0.00000 -1.96465 D6 1.94641 0.00000 0.00001 0.00000 0.00001 1.94642 D7 -1.94512 0.00000 0.00000 -0.00001 -0.00001 -1.94513 D8 1.94475 0.00000 0.00000 0.00001 0.00001 1.94476 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 1.95368 0.00000 0.00001 -0.00002 -0.00001 1.95367 D11 -1.95351 0.00000 -0.00001 0.00001 0.00000 -1.95351 D12 0.00043 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000106 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-6.785345D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.002091 -1.689179 -0.004368 2 13 0 -0.003713 1.659123 -0.006405 3 17 0 1.822926 2.679737 -0.055593 4 17 0 -1.833668 2.673580 -0.060999 5 35 0 -0.002823 -0.011030 1.830047 6 17 0 0.001821 -0.014370 -1.585980 7 35 0 1.977839 -2.817046 -0.060869 8 17 0 -1.833436 -2.696410 -0.055831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348307 0.000000 3 Cl 4.733443 2.093008 0.000000 4 Cl 4.733591 2.093045 3.656603 0.000000 5 Br 2.486219 2.482331 3.758886 3.759678 0.000000 6 Cl 2.303580 2.301231 3.593984 3.594393 3.416031 7 Br 2.275710 4.895468 5.498968 6.683903 3.920754 8 Cl 2.094355 4.724510 6.501687 5.369993 3.757519 6 7 8 6 Cl 0.000000 7 Br 3.753079 0.000000 8 Cl 3.592055 3.813187 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 -1.274533 0.521574 -0.192532 2 13 0 1.986030 -0.238310 -0.242207 3 17 0 2.562739 -2.249847 -0.199694 4 17 0 3.388247 1.305704 -0.417261 5 35 0 0.409660 0.240487 1.614612 6 17 0 0.313110 0.054692 -1.794996 7 35 0 -2.823305 -1.144154 -0.118310 8 17 0 -1.838912 2.533328 -0.336222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550857 0.2690656 0.2381100 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 790.7929551001 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000003 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000406 -0.000002528 -0.000000252 2 13 -0.000000214 0.000001605 -0.000004176 3 17 0.000000133 0.000000011 0.000000360 4 17 -0.000000488 -0.000000208 0.000002170 5 35 0.000001210 -0.000000804 0.000000813 6 17 -0.000001013 0.000001400 0.000001554 7 35 0.000000290 0.000000261 -0.000001098 8 17 0.000000488 0.000000263 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004176 RMS 0.000001324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001801 RMS 0.000000925 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.14D-09 DEPred=-6.79D-10 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.22D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04958 0.06130 0.06552 0.08494 Eigenvalues --- 0.09993 0.10059 0.11138 0.12743 0.13732 Eigenvalues --- 0.13747 0.14108 0.16301 0.16683 0.18491 Eigenvalues --- 0.19539 0.25529 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.64196508D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.59594 -0.63555 0.01898 0.02760 -0.00697 Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69827 0.00000 0.00001 -0.00001 0.00000 4.69828 R2 4.35313 0.00000 0.00002 0.00000 0.00002 4.35315 R3 4.30047 0.00000 0.00001 -0.00001 0.00000 4.30047 R4 3.95776 0.00000 0.00001 -0.00001 0.00000 3.95775 R5 3.95521 0.00000 0.00000 0.00000 0.00000 3.95521 R6 3.95528 0.00000 0.00000 0.00000 0.00000 3.95528 R7 4.69093 0.00000 0.00004 0.00000 0.00004 4.69096 R8 4.34870 0.00000 -0.00001 -0.00001 -0.00002 4.34868 A1 1.58664 0.00000 -0.00001 0.00000 -0.00002 1.58663 A2 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A3 1.91879 0.00000 0.00000 0.00000 0.00001 1.91880 A4 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A5 1.90994 0.00000 0.00000 0.00000 0.00000 1.90994 A6 2.11991 0.00000 0.00000 0.00000 0.00001 2.11992 A7 2.12478 0.00000 0.00000 0.00001 0.00000 2.12478 A8 1.92320 0.00000 -0.00001 -0.00001 -0.00001 1.92319 A9 1.91387 0.00000 0.00001 0.00000 0.00002 1.91389 A10 1.92379 0.00000 0.00000 -0.00001 -0.00001 1.92378 A11 1.91417 0.00000 0.00001 0.00000 0.00002 1.91419 A12 1.58932 0.00000 -0.00001 0.00000 -0.00002 1.58930 A13 1.47895 0.00000 0.00001 0.00000 0.00001 1.47896 A14 1.62827 0.00000 0.00002 0.00000 0.00002 1.62829 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 1.95376 0.00000 0.00000 0.00000 -0.00001 1.95375 D3 -1.93834 0.00000 0.00000 0.00000 0.00001 -1.93833 D4 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D5 -1.96465 0.00000 0.00001 0.00000 0.00001 -1.96464 D6 1.94642 0.00000 0.00000 0.00000 0.00000 1.94642 D7 -1.94513 0.00000 -0.00001 0.00000 -0.00001 -1.94514 D8 1.94476 0.00000 0.00001 0.00000 0.00001 1.94477 D9 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 1.95367 0.00000 -0.00001 -0.00001 -0.00002 1.95365 D11 -1.95351 0.00000 0.00001 0.00001 0.00001 -1.95349 D12 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000046 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.654003D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.4862 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3036 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2757 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 2.093 -DE/DX = 0.0 ! ! R6 R(2,4) 2.093 -DE/DX = 0.0 ! ! R7 R(2,5) 2.4823 -DE/DX = 0.0 ! ! R8 R(2,6) 2.3012 -DE/DX = 0.0 ! ! A1 A(5,1,6) 90.9079 -DE/DX = 0.0 ! ! A2 A(5,1,7) 110.7667 -DE/DX = 0.0 ! ! A3 A(5,1,8) 109.9387 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0834 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.4316 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.462 -DE/DX = 0.0 ! ! A7 A(3,2,4) 121.7407 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.1915 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.6566 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.2252 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.6739 -DE/DX = 0.0 ! ! A12 A(5,2,6) 91.0614 -DE/DX = 0.0 ! ! A13 A(1,5,2) 84.7376 -DE/DX = 0.0 ! ! A14 A(1,6,2) 93.293 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) 0.0225 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) 111.942 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.0585 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) -0.0242 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) -112.5662 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.5217 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) -111.4476 -DE/DX = 0.0 ! ! D8 D(4,2,5,1) 111.4266 -DE/DX = 0.0 ! ! D9 D(6,2,5,1) -0.0226 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 111.9373 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -111.9278 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) 0.0243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.002091 -1.689179 -0.004368 2 13 0 -0.003713 1.659123 -0.006405 3 17 0 1.822926 2.679737 -0.055593 4 17 0 -1.833668 2.673580 -0.060999 5 35 0 -0.002823 -0.011030 1.830047 6 17 0 0.001821 -0.014370 -1.585980 7 35 0 1.977839 -2.817046 -0.060869 8 17 0 -1.833436 -2.696410 -0.055831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348307 0.000000 3 Cl 4.733443 2.093008 0.000000 4 Cl 4.733591 2.093045 3.656603 0.000000 5 Br 2.486219 2.482331 3.758886 3.759678 0.000000 6 Cl 2.303580 2.301231 3.593984 3.594393 3.416031 7 Br 2.275710 4.895468 5.498968 6.683903 3.920754 8 Cl 2.094355 4.724510 6.501687 5.369993 3.757519 6 7 8 6 Cl 0.000000 7 Br 3.753079 0.000000 8 Cl 3.592055 3.813187 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 -1.274533 0.521574 -0.192532 2 13 0 1.986030 -0.238310 -0.242207 3 17 0 2.562739 -2.249847 -0.199694 4 17 0 3.388247 1.305704 -0.417261 5 35 0 0.409660 0.240487 1.614612 6 17 0 0.313110 0.054692 -1.794996 7 35 0 -2.823305 -1.144154 -0.118310 8 17 0 -1.838912 2.533328 -0.336222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550857 0.2690656 0.2381100 ********************************************************************** 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 -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47085 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22618 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50587 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39200 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33882 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05435 -0.03100 0.01314 0.01839 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04921 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20600 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34491 0.36735 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46706 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57057 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64015 0.64568 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91797 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97545 1.00928 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27590 19.27174 19.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308413 -0.041117 -0.004021 -0.004086 0.216827 0.191337 2 Al -0.041117 11.287462 0.417699 0.418356 0.220260 0.196577 3 Cl -0.004021 0.417699 16.822998 -0.017294 -0.017892 -0.018451 4 Cl -0.004086 0.418356 -0.017294 16.823077 -0.017778 -0.018345 5 Br 0.216827 0.220260 -0.017892 -0.017778 6.802601 -0.048815 6 Cl 0.191337 0.196577 -0.018451 -0.018345 -0.048815 16.897079 7 Br 0.443718 -0.002387 0.000020 -0.000002 -0.017943 -0.018326 8 Cl 0.413455 -0.004828 -0.000002 0.000043 -0.017841 -0.018481 7 8 1 Al 0.443718 0.413455 2 Al -0.002387 -0.004828 3 Cl 0.000020 -0.000002 4 Cl -0.000002 0.000043 5 Br -0.017943 -0.017841 6 Cl -0.018326 -0.018481 7 Br 6.761898 -0.017226 8 Cl -0.017226 16.829560 Mulliken charges: 1 1 Al 0.475475 2 Al 0.507979 3 Cl -0.183056 4 Cl -0.183970 5 Br -0.119419 6 Cl -0.162576 7 Br -0.149752 8 Cl -0.184681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475475 2 Al 0.507979 3 Cl -0.183056 4 Cl -0.183970 5 Br -0.119419 6 Cl -0.162576 7 Br -0.149752 8 Cl -0.184681 Electronic spatial extent (au): = 3152.7127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1141 Y= 0.0644 Z= -0.0418 Tot= 0.1375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2270 YY= -114.3351 ZZ= -103.5582 XY= 0.2115 XZ= 0.3024 YZ= 0.5638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8536 YY= -2.9616 ZZ= 7.8152 XY= 0.2115 XZ= 0.3024 YZ= 0.5638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4304 YYY= -34.6469 ZZZ= 48.6261 XYY= -30.2386 XXY= -11.2705 XXZ= 21.1803 XZZ= -26.4024 YZZ= -10.2298 YYZ= 19.2127 XYZ= -0.1747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8913 YYYY= -1300.6231 ZZZZ= -635.6678 XXXY= 117.5217 XXXZ= 41.7803 YYYX= 138.7447 YYYZ= 17.4884 ZZZX= 32.4765 ZZZY= 18.6864 XXYY= -734.0472 XXZZ= -583.5380 YYZZ= -327.3802 XXYZ= 8.2087 YYXZ= 10.8000 ZZXY= 33.8417 N-N= 7.907929551001D+02 E-N=-7.165640811607D+03 KE= 2.329886748810D+03 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read\\Al2Cl4Br2_opt\\0,1\Al,0.0020914659,-1.6891789357,-0 .0043681178\Al,-0.0037131397,1.6591227865,-0.006405471\Cl,1.8229260311 ,2.6797366472,-0.055593461\Cl,-1.8336677159,2.6735802085,-0.0609993463 \Br,-0.0028229475,-0.0110298648,1.8300466248\Cl,0.0018206575,-0.014370 3503,-1.5859799489\Br,1.9778387871,-2.8170464848,-0.0608691982\Cl,-1.8 334360283,-2.6964100065,-0.0558310815\\Version=ES64L-G09RevD.01\State= 1-A\HF=-2352.4111073\RMSD=6.348e-09\RMSF=1.324e-06\Dipole=-0.0357907,0 .0381326,-0.0138677\Quadrupole=-2.2313707,-3.6066111,5.8379818,0.17786 19,0.0107683,-0.0203322\PG=C01 [X(Al2Br2Cl4)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 12 minutes 10.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 18:32:05 2015.