Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88950/Gau-7483.inp" -scrdir="/home/scan-user-1/run/88950/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626636.cx1b/rwf ------------------------------------------------------------------ # b3lyp/gen opt(maxcycle=50) geom=connectivity gfinput pseudo=read ------------------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Al2Br2Cl4_CN_1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.75341 -0.90689 -0.93472 Cl -0.30495 -0.39532 1.81191 Cl 2.40997 3.05965 -1.3854 Cl 2.3195 2.89545 1.43801 Br -0.19174 2.01242 -0.08147 Br 1.98493 0.27291 -0.11289 Al 1.71198 2.16198 -0.04204 Al 0.10302 0.14452 0.18718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.76 estimate D2E/DX2 ! ! R2 R(2,8) 1.76 estimate D2E/DX2 ! ! R3 R(3,7) 1.76 estimate D2E/DX2 ! ! R4 R(4,7) 1.76 estimate D2E/DX2 ! ! R5 R(5,7) 1.91 estimate D2E/DX2 ! ! R6 R(5,8) 1.91 estimate D2E/DX2 ! ! R7 R(6,7) 1.91 estimate D2E/DX2 ! ! R8 R(6,8) 1.91 estimate D2E/DX2 ! ! A1 A(7,5,8) 85.4033 estimate D2E/DX2 ! ! A2 A(7,6,8) 85.4033 estimate D2E/DX2 ! ! A3 A(3,7,4) 107.0029 estimate D2E/DX2 ! ! A4 A(3,7,5) 114.8006 estimate D2E/DX2 ! ! A5 A(3,7,6) 114.8006 estimate D2E/DX2 ! ! A6 A(4,7,5) 113.2061 estimate D2E/DX2 ! ! A7 A(4,7,6) 113.2061 estimate D2E/DX2 ! ! A8 A(5,7,6) 93.6819 estimate D2E/DX2 ! ! A9 A(1,8,2) 107.0029 estimate D2E/DX2 ! ! A10 A(1,8,5) 114.8006 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.8006 estimate D2E/DX2 ! ! A12 A(2,8,5) 113.2061 estimate D2E/DX2 ! ! A13 A(2,8,6) 113.2061 estimate D2E/DX2 ! ! A14 A(5,8,6) 93.6819 estimate D2E/DX2 ! ! D1 D(8,5,7,3) 129.7474 estimate D2E/DX2 ! ! D2 D(8,5,7,4) -106.9821 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 10.2246 estimate D2E/DX2 ! ! D4 D(7,5,8,1) -129.7474 estimate D2E/DX2 ! ! D5 D(7,5,8,2) 106.9821 estimate D2E/DX2 ! ! D6 D(7,5,8,6) -10.2246 estimate D2E/DX2 ! ! D7 D(8,6,7,3) -129.7474 estimate D2E/DX2 ! ! D8 D(8,6,7,4) 106.9821 estimate D2E/DX2 ! ! D9 D(8,6,7,5) -10.2246 estimate D2E/DX2 ! ! D10 D(7,6,8,1) 129.7474 estimate D2E/DX2 ! ! D11 D(7,6,8,2) -106.9821 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 10.2246 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.753411 -0.906886 -0.934723 2 17 0 -0.304952 -0.395321 1.811909 3 17 0 2.409969 3.059647 -1.385400 4 17 0 2.319496 2.895450 1.438012 5 35 0 -0.191744 2.012416 -0.081473 6 35 0 1.984925 0.272915 -0.112886 7 13 0 1.711982 2.161984 -0.042040 8 13 0 0.103019 0.144520 0.187184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.829629 0.000000 3 Cl 5.093473 5.434187 0.000000 4 Cl 5.434187 4.225719 2.829629 0.000000 5 Br 3.092867 3.065112 3.092867 3.065112 0.000000 6 Br 3.092867 3.065112 3.092867 3.065112 2.786529 7 Al 4.036460 3.747661 1.760000 1.760000 1.910000 8 Al 1.760000 1.760000 4.036460 3.747661 1.910000 6 7 8 6 Br 0.000000 7 Al 1.910000 0.000000 8 Al 1.910000 2.590651 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Br2),SGV'(Al2Cl4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.546736 0.000000 -1.231378 2 17 0 2.112860 0.000000 1.564790 3 17 0 -2.546736 0.000000 -1.231378 4 17 0 -2.112860 0.000000 1.564790 5 35 0 0.000000 -1.393264 -0.164242 6 35 0 0.000000 1.393264 -0.164242 7 13 0 -1.295325 0.000000 0.006189 8 13 0 1.295325 0.000000 0.006189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8595926 0.4441323 0.4346397 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 17 No pseudopotential on this center. 2 17 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 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 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 2 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 **** 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 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 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 925.0384013969 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.64D-03 NBF= 45 17 41 21 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 41 21 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. Initial guess orbital symmetries: Occupied (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.72980987 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B1) (A1) (A1) (A1) (A2) (B1) (B1) (A2) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.50192-101.50190-101.49844-101.49844 -56.04597 Alpha occ. eigenvalues -- -56.04595 -9.44711 -9.44707 -9.44381 -9.44380 Alpha occ. eigenvalues -- -7.20497 -7.20496 -7.20166 -7.20165 -7.20160 Alpha occ. eigenvalues -- -7.20160 -7.20109 -7.20108 -7.19826 -7.19825 Alpha occ. eigenvalues -- -7.19782 -7.19782 -4.19178 -4.19174 -2.74614 Alpha occ. eigenvalues -- -2.74501 -2.74234 -2.74223 -2.74081 -2.74075 Alpha occ. eigenvalues -- -0.97692 -0.87816 -0.87641 -0.85823 -0.83484 Alpha occ. eigenvalues -- -0.83305 -0.54144 -0.53100 -0.50252 -0.48152 Alpha occ. eigenvalues -- -0.44575 -0.42335 -0.41786 -0.40042 -0.38779 Alpha occ. eigenvalues -- -0.38426 -0.37623 -0.36584 -0.36116 -0.34991 Alpha occ. eigenvalues -- -0.34549 -0.32185 -0.31567 -0.30935 Alpha virt. eigenvalues -- 0.02774 0.05059 0.07071 0.07440 0.08197 Alpha virt. eigenvalues -- 0.08400 0.08840 0.11348 0.12417 0.14309 Alpha virt. eigenvalues -- 0.17871 0.19131 0.20440 0.22169 0.22756 Alpha virt. eigenvalues -- 0.25333 0.26145 0.30388 0.31024 0.31188 Alpha virt. eigenvalues -- 0.31494 0.33461 0.33888 0.34362 0.37913 Alpha virt. eigenvalues -- 0.44522 0.45339 0.46199 0.48777 0.49729 Alpha virt. eigenvalues -- 0.52261 0.54823 0.55381 0.57286 0.57375 Alpha virt. eigenvalues -- 0.58119 0.59447 0.61984 0.62160 0.66098 Alpha virt. eigenvalues -- 0.66600 0.70886 0.70946 0.76049 0.81986 Alpha virt. eigenvalues -- 0.82153 0.85421 0.85489 0.85880 0.87292 Alpha virt. eigenvalues -- 0.91311 0.94840 0.95405 0.96246 0.96290 Alpha virt. eigenvalues -- 0.97354 0.99458 0.99755 1.04795 1.08533 Alpha virt. eigenvalues -- 1.10096 1.12113 1.18159 1.28250 1.41967 Alpha virt. eigenvalues -- 1.43764 1.53839 1.58287 19.74644 20.36448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.630082 -0.097315 0.000178 -0.000130 -0.050924 -0.050924 2 Cl -0.097315 16.632916 -0.000130 0.000032 -0.054280 -0.054280 3 Cl 0.000178 -0.000130 16.630082 -0.097315 -0.050924 -0.050924 4 Cl -0.000130 0.000032 -0.097315 16.632916 -0.054280 -0.054280 5 Br -0.050924 -0.054280 -0.050924 -0.054280 6.072612 -0.181581 6 Br -0.050924 -0.054280 -0.050924 -0.054280 -0.181581 6.072612 7 Al -0.012236 -0.012150 0.548988 0.555593 0.362117 0.362117 8 Al 0.548988 0.555593 -0.012236 -0.012150 0.362117 0.362117 7 8 1 Cl -0.012236 0.548988 2 Cl -0.012150 0.555593 3 Cl 0.548988 -0.012236 4 Cl 0.555593 -0.012150 5 Br 0.362117 0.362117 6 Br 0.362117 0.362117 7 Al 12.103168 -0.250561 8 Al -0.250561 12.103168 Mulliken charges: 1 1 Cl 0.032280 2 Cl 0.029614 3 Cl 0.032280 4 Cl 0.029614 5 Br 0.595143 6 Br 0.595143 7 Al -0.657036 8 Al -0.657036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.032280 2 Cl 0.029614 3 Cl 0.032280 4 Cl 0.029614 5 Br 0.595143 6 Br 0.595143 7 Al -0.657036 8 Al -0.657036 Electronic spatial extent (au): = 2298.7278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7781 Tot= 0.7781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.3777 YY= -95.3235 ZZ= -106.5385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6311 YY= 9.4231 ZZ= -1.7919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.8844 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3145 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.4370 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2053.1729 YYYY= -439.0854 ZZZZ= -740.8744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -397.7322 XXZZ= -476.1443 YYZZ= -197.5727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.250384013969D+02 E-N=-7.440004445990D+03 KE= 2.335603101875D+03 Symmetry A1 KE= 1.055000048298D+03 Symmetry A2 KE= 1.126614914812D+02 Symmetry B1 KE= 1.052862256823D+03 Symmetry B2 KE= 1.150793052729D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4331. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.125730705 -0.153979322 -0.185493635 2 17 -0.055858454 -0.074559411 0.258198519 3 17 0.099822124 0.128839282 -0.217627465 4 17 0.087732507 0.105487966 0.237741549 5 35 -0.315776591 0.247061472 -0.042034279 6 35 0.309793275 -0.252867302 -0.051062330 7 13 0.040230000 0.050441495 -0.005591355 8 13 -0.040212156 -0.050424180 0.005868996 ------------------------------------------------------------------- Cartesian Forces: Max 0.315776591 RMS 0.162272057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.274170713 RMS 0.132132936 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.06775 0.12582 0.17101 0.17493 0.17496 Eigenvalues --- 0.17686 0.17689 0.17744 0.18227 0.25000 Eigenvalues --- 0.29196 0.29774 0.30370 0.30459 0.87115 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-5.53976151D-01 EMin= 6.77516934D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05577087 RMS(Int)= 0.00011224 Iteration 2 RMS(Cart)= 0.00021423 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 1.76D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.27141 0.00000 0.07719 0.07719 3.40311 R2 3.32592 0.27417 0.00000 0.07798 0.07798 3.40390 R3 3.32592 0.27141 0.00000 0.07719 0.07719 3.40311 R4 3.32592 0.27417 0.00000 0.07798 0.07798 3.40390 R5 3.60938 0.27086 0.00000 0.12788 0.12788 3.73725 R6 3.60938 0.27086 0.00000 0.12788 0.12788 3.73725 R7 3.60938 0.27086 0.00000 0.12788 0.12788 3.73725 R8 3.60938 0.27086 0.00000 0.12788 0.12788 3.73725 A1 1.49057 -0.00602 0.00000 -0.00267 -0.00266 1.48791 A2 1.49057 -0.00602 0.00000 -0.00267 -0.00266 1.48791 A3 1.86755 0.02319 0.00000 0.01261 0.01262 1.88017 A4 2.00365 -0.00932 0.00000 -0.00496 -0.00496 1.99869 A5 2.00365 -0.00932 0.00000 -0.00496 -0.00496 1.99869 A6 1.97582 -0.00754 0.00000 -0.00393 -0.00393 1.97189 A7 1.97582 -0.00754 0.00000 -0.00393 -0.00393 1.97189 A8 1.63506 0.00615 0.00000 0.00276 0.00276 1.63782 A9 1.86755 0.02319 0.00000 0.01261 0.01262 1.88017 A10 2.00365 -0.00932 0.00000 -0.00496 -0.00496 1.99869 A11 2.00365 -0.00932 0.00000 -0.00496 -0.00496 1.99869 A12 1.97582 -0.00754 0.00000 -0.00393 -0.00393 1.97189 A13 1.97582 -0.00754 0.00000 -0.00393 -0.00393 1.97189 A14 1.63506 0.00615 0.00000 0.00276 0.00276 1.63782 D1 2.26452 -0.01108 0.00000 -0.00632 -0.00632 2.25820 D2 -1.86719 0.00682 0.00000 0.00364 0.00364 -1.86355 D3 0.17845 -0.00070 0.00000 -0.00051 -0.00051 0.17794 D4 -2.26452 0.01108 0.00000 0.00632 0.00632 -2.25820 D5 1.86719 -0.00682 0.00000 -0.00364 -0.00364 1.86355 D6 -0.17845 0.00070 0.00000 0.00051 0.00051 -0.17794 D7 -2.26452 0.01108 0.00000 0.00632 0.00632 -2.25820 D8 1.86719 -0.00682 0.00000 -0.00364 -0.00364 1.86355 D9 -0.17845 0.00070 0.00000 0.00051 0.00051 -0.17794 D10 2.26452 -0.01108 0.00000 -0.00632 -0.00632 2.25820 D11 -1.86719 0.00682 0.00000 0.00364 0.00364 -1.86355 D12 0.17845 -0.00070 0.00000 -0.00051 -0.00051 0.17794 Item Value Threshold Converged? Maximum Force 0.274171 0.000450 NO RMS Force 0.132133 0.000300 NO Maximum Displacement 0.097970 0.001800 NO RMS Displacement 0.055681 0.001200 NO Predicted change in Energy=-2.040258D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.795299 -0.958729 -0.966427 2 17 0 -0.336326 -0.435416 1.858171 3 17 0 2.447059 3.106834 -1.428356 4 17 0 2.356194 2.940710 1.474575 5 35 0 -0.232066 2.044097 -0.085673 6 35 0 2.024633 0.240638 -0.118241 7 13 0 1.739326 2.196258 -0.045234 8 13 0 0.075764 0.110333 0.191768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.909100 0.000000 3 Cl 5.220639 5.576381 0.000000 4 Cl 5.576381 4.335324 2.909100 0.000000 5 Br 3.179610 3.152361 3.179610 3.152361 0.000000 6 Br 3.179610 3.152361 3.179610 3.152361 2.888982 7 Al 4.150526 3.854476 1.800850 1.801265 1.977670 8 Al 1.800850 1.801265 4.150526 3.854476 1.977670 6 7 8 6 Br 0.000000 7 Al 1.977670 0.000000 8 Al 1.977670 2.678562 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [SGV(Br2),SGV'(Al2Cl4)] New FWG=C02V [SGV(Al2Cl4),SGV'(Br2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.610320 -1.267769 2 17 0 0.000000 2.167662 1.607455 3 17 0 0.000000 -2.610320 -1.267769 4 17 0 0.000000 -2.167662 1.607455 5 35 0 1.444491 0.000000 -0.167952 6 35 0 -1.444491 0.000000 -0.167952 7 13 0 0.000000 -1.339281 0.007974 8 13 0 0.000000 1.339281 0.007974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8061626 0.4213206 0.4104479 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 900.2128610362 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.87D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.92754407 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0075 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4295. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.098813783 -0.120947735 -0.149497603 2 17 -0.042992387 -0.057509639 0.205579450 3 17 0.077978597 0.100730595 -0.174684679 4 17 0.068397631 0.082161273 0.189710050 5 35 -0.237241490 0.185603166 -0.031694341 6 35 0.232731589 -0.189979288 -0.038476863 7 13 0.025712305 0.032248951 -0.004135446 8 13 -0.025772463 -0.032307324 0.003199433 ------------------------------------------------------------------- Cartesian Forces: Max 0.237241490 RMS 0.125038486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.217447495 RMS 0.102330922 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.98D-01 DEPred=-2.04D-01 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09514665 RMS(Int)= 0.01913767 Iteration 2 RMS(Cart)= 0.01820758 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00001184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 ClnCor: largest displacement from symmetrization is 2.12D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40311 0.21574 0.15439 0.00000 0.15439 3.55750 R2 3.40390 0.21745 0.15596 0.00000 0.15596 3.55986 R3 3.40311 0.21574 0.15439 0.00000 0.15439 3.55750 R4 3.40390 0.21745 0.15596 0.00000 0.15596 3.55986 R5 3.73725 0.20402 0.25575 0.00000 0.25575 3.99301 R6 3.73725 0.20402 0.25575 0.00000 0.25575 3.99301 R7 3.73725 0.20402 0.25575 0.00000 0.25575 3.99301 R8 3.73725 0.20402 0.25575 0.00000 0.25575 3.99301 A1 1.48791 -0.00341 -0.00533 0.00000 -0.00532 1.48259 A2 1.48791 -0.00341 -0.00533 0.00000 -0.00532 1.48259 A3 1.88017 0.02064 0.02524 0.00000 0.02526 1.90544 A4 1.99869 -0.00782 -0.00993 0.00000 -0.00994 1.98875 A5 1.99869 -0.00782 -0.00993 0.00000 -0.00994 1.98875 A6 1.97189 -0.00625 -0.00785 0.00000 -0.00785 1.96404 A7 1.97189 -0.00625 -0.00785 0.00000 -0.00785 1.96404 A8 1.63782 0.00350 0.00552 0.00000 0.00551 1.64333 A9 1.88017 0.02064 0.02524 0.00000 0.02526 1.90544 A10 1.99869 -0.00782 -0.00993 0.00000 -0.00994 1.98875 A11 1.99869 -0.00782 -0.00993 0.00000 -0.00994 1.98875 A12 1.97189 -0.00625 -0.00785 0.00000 -0.00785 1.96404 A13 1.97189 -0.00625 -0.00785 0.00000 -0.00785 1.96404 A14 1.63782 0.00350 0.00552 0.00000 0.00551 1.64333 D1 2.25820 -0.01009 -0.01264 0.00000 -0.01262 2.24558 D2 -1.86355 0.00658 0.00728 0.00000 0.00727 -1.85628 D3 0.17794 -0.00048 -0.00102 0.00000 -0.00103 0.17691 D4 -2.25820 0.01009 0.01264 0.00000 0.01262 -2.24558 D5 1.86355 -0.00658 -0.00728 0.00000 -0.00727 1.85628 D6 -0.17794 0.00048 0.00102 0.00000 0.00103 -0.17691 D7 -2.25820 0.01009 0.01264 0.00000 0.01262 -2.24558 D8 1.86355 -0.00658 -0.00728 0.00000 -0.00727 1.85628 D9 -0.17794 0.00048 0.00102 0.00000 0.00103 -0.17691 D10 2.25820 -0.01009 -0.01264 0.00000 -0.01262 2.24558 D11 -1.86355 0.00658 0.00728 0.00000 0.00727 -1.85628 D12 0.17794 -0.00048 -0.00102 0.00000 -0.00103 0.17691 Item Value Threshold Converged? Maximum Force 0.217447 0.000450 NO RMS Force 0.102331 0.000300 NO Maximum Displacement 0.193208 0.001800 NO RMS Displacement 0.110801 0.001200 NO Predicted change in Energy=-2.418788D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.877938 -1.060970 -1.030972 2 17 0 -0.398034 -0.514312 1.951137 3 17 0 2.519977 3.199643 -1.515063 4 17 0 2.428624 3.030009 1.548432 5 35 0 -0.312983 2.107704 -0.093818 6 35 0 2.104354 0.175871 -0.128704 7 13 0 1.793774 2.264502 -0.051460 8 13 0 0.021511 0.042278 0.201029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.069547 0.000000 3 Cl 5.471105 5.858565 0.000000 4 Cl 5.858565 4.551305 3.069547 0.000000 5 Br 3.352302 3.326265 3.352302 3.326265 0.000000 6 Br 3.352302 3.326265 3.352302 3.326265 3.094626 7 Al 4.376786 4.066476 1.882549 1.883796 2.113009 8 Al 1.882549 1.883796 4.376786 4.066476 2.113009 6 7 8 6 Br 0.000000 7 Al 2.113009 0.000000 8 Al 2.113009 2.853586 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.735552 -1.341574 2 17 0 0.000000 2.275652 1.693325 3 17 0 0.000000 -2.735552 -1.341574 4 17 0 0.000000 -2.275652 1.693325 5 35 0 1.547313 0.000000 -0.175168 6 35 0 -1.547313 0.000000 -0.175168 7 13 0 0.000000 -1.426793 0.011622 8 13 0 0.000000 1.426793 0.011622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7126708 0.3809467 0.3680077 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 854.5166975648 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.47D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.19183517 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0083 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.057091851 -0.069777076 -0.092087820 2 17 -0.023430235 -0.031538623 0.122929794 3 17 0.044326268 0.057390166 -0.106536553 4 17 0.038663075 0.046319604 0.114083548 5 35 -0.126310627 0.098795577 -0.017068990 6 35 0.123884518 -0.101149720 -0.020679738 7 13 0.010575797 0.013266728 -0.001829753 8 13 -0.010616945 -0.013306655 0.001189513 ------------------------------------------------------------------- Cartesian Forces: Max 0.126310627 RMS 0.070451741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128742445 RMS 0.058264797 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68178. Iteration 1 RMS(Cart)= 0.10522857 RMS(Int)= 0.08164168 Iteration 2 RMS(Cart)= 0.07634696 RMS(Int)= 0.01036940 Iteration 3 RMS(Cart)= 0.01008862 RMS(Int)= 0.00003336 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003336 ClnCor: largest displacement from symmetrization is 6.71D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55750 0.12843 0.25965 0.00000 0.25965 3.81715 R2 3.55986 0.12874 0.26229 0.00000 0.26229 3.82215 R3 3.55750 0.12843 0.25965 0.00000 0.25965 3.81715 R4 3.55986 0.12874 0.26229 0.00000 0.26229 3.82215 R5 3.99301 0.10968 0.43012 0.00000 0.43012 4.42313 R6 3.99301 0.10968 0.43012 0.00000 0.43012 4.42313 R7 3.99301 0.10968 0.43012 0.00000 0.43012 4.42313 R8 3.99301 0.10968 0.43012 0.00000 0.43012 4.42313 A1 1.48259 0.00044 -0.00895 0.00000 -0.00892 1.47366 A2 1.48259 0.00044 -0.00895 0.00000 -0.00892 1.47366 A3 1.90544 0.01646 0.04249 0.00000 0.04257 1.94800 A4 1.98875 -0.00547 -0.01671 0.00000 -0.01674 1.97201 A5 1.98875 -0.00547 -0.01671 0.00000 -0.01674 1.97201 A6 1.96404 -0.00428 -0.01320 0.00000 -0.01319 1.95085 A7 1.96404 -0.00428 -0.01320 0.00000 -0.01319 1.95085 A8 1.64333 -0.00040 0.00927 0.00000 0.00925 1.65257 A9 1.90544 0.01646 0.04249 0.00000 0.04257 1.94800 A10 1.98875 -0.00547 -0.01671 0.00000 -0.01674 1.97201 A11 1.98875 -0.00547 -0.01671 0.00000 -0.01674 1.97201 A12 1.96404 -0.00428 -0.01320 0.00000 -0.01319 1.95085 A13 1.96404 -0.00428 -0.01320 0.00000 -0.01319 1.95085 A14 1.64333 -0.00040 0.00927 0.00000 0.00925 1.65257 D1 2.24558 -0.00844 -0.02122 0.00000 -0.02116 2.22442 D2 -1.85628 0.00601 0.01223 0.00000 0.01219 -1.84408 D3 0.17691 -0.00021 -0.00174 0.00000 -0.00176 0.17515 D4 -2.24558 0.00844 0.02122 0.00000 0.02116 -2.22442 D5 1.85628 -0.00601 -0.01223 0.00000 -0.01219 1.84408 D6 -0.17691 0.00021 0.00174 0.00000 0.00176 -0.17515 D7 -2.24558 0.00844 0.02122 0.00000 0.02116 -2.22442 D8 1.85628 -0.00601 -0.01223 0.00000 -0.01219 1.84408 D9 -0.17691 0.00021 0.00174 0.00000 0.00176 -0.17515 D10 2.24558 -0.00844 -0.02122 0.00000 -0.02116 2.22442 D11 -1.85628 0.00601 0.01223 0.00000 0.01219 -1.84408 D12 0.17691 -0.00021 -0.00174 0.00000 -0.00176 0.17515 Item Value Threshold Converged? Maximum Force 0.128742 0.000450 NO RMS Force 0.058265 0.000300 NO Maximum Displacement 0.316565 0.001800 NO RMS Displacement 0.184655 0.001200 NO Predicted change in Energy=-1.113970D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.013426 -1.228489 -1.142869 2 17 0 -0.498674 -0.643090 2.108750 3 17 0 2.638754 3.350946 -1.663184 4 17 0 2.547513 3.176496 1.674769 5 35 0 -0.449880 2.215412 -0.106750 6 35 0 2.239336 0.066305 -0.145560 7 13 0 1.884622 2.378361 -0.061447 8 13 0 -0.068960 -0.071216 0.216874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.343753 0.000000 3 Cl 5.880508 6.326394 0.000000 4 Cl 6.326394 4.904777 3.343753 0.000000 5 Br 3.640272 3.616885 3.640272 3.616885 0.000000 6 Br 3.640272 3.616885 3.640272 3.616885 3.442681 7 Al 4.751582 4.418034 2.019950 2.022595 2.340620 8 Al 2.019950 2.022595 4.751582 4.418034 2.340620 6 7 8 6 Br 0.000000 7 Al 2.340620 0.000000 8 Al 2.340620 3.145532 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.940254 -1.468677 2 17 0 0.000000 2.452388 1.839294 3 17 0 0.000000 -2.940254 -1.468677 4 17 0 0.000000 -2.452388 1.839294 5 35 0 1.721340 0.000000 -0.186696 6 35 0 -1.721340 0.000000 -0.186696 7 13 0 0.000000 -1.572766 0.017989 8 13 0 0.000000 1.572766 0.017989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5872212 0.3256986 0.3107361 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 787.7035418223 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4095. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.17D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.38012929 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4095. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.012958035 -0.015712226 -0.027820167 2 17 -0.003505486 -0.004984847 0.033134749 3 17 0.009179334 0.012045616 -0.030974011 4 17 0.007662368 0.009018421 0.031543699 5 35 -0.026521557 0.020706773 -0.003913370 6 35 0.025969846 -0.021242119 -0.004670911 7 13 0.006509521 0.008137625 0.000434975 8 13 -0.006335991 -0.007969243 0.002265037 ------------------------------------------------------------------- Cartesian Forces: Max 0.033134749 RMS 0.017272466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033787982 RMS 0.015004432 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.670 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66375. Iteration 1 RMS(Cart)= 0.09806417 RMS(Int)= 0.02935209 Iteration 2 RMS(Cart)= 0.02795379 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00002131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002131 ClnCor: largest displacement from symmetrization is 2.27D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81715 0.03379 0.17234 0.00000 0.17234 3.98950 R2 3.82215 0.03315 0.17410 0.00000 0.17410 3.99625 R3 3.81715 0.03379 0.17234 0.00000 0.17234 3.98950 R4 3.82215 0.03315 0.17410 0.00000 0.17410 3.99625 R5 4.42313 0.02503 0.28550 0.00000 0.28550 4.70863 R6 4.42313 0.02503 0.28550 0.00000 0.28550 4.70863 R7 4.42313 0.02503 0.28550 0.00000 0.28550 4.70863 R8 4.42313 0.02503 0.28550 0.00000 0.28550 4.70863 A1 1.47366 0.00438 -0.00592 0.00000 -0.00591 1.46775 A2 1.47366 0.00438 -0.00592 0.00000 -0.00591 1.46775 A3 1.94800 0.01158 0.02825 0.00000 0.02830 1.97630 A4 1.97201 -0.00285 -0.01111 0.00000 -0.01112 1.96089 A5 1.97201 -0.00285 -0.01111 0.00000 -0.01112 1.96089 A6 1.95085 -0.00221 -0.00875 0.00000 -0.00874 1.94211 A7 1.95085 -0.00221 -0.00875 0.00000 -0.00874 1.94211 A8 1.65257 -0.00438 0.00614 0.00000 0.00613 1.65870 A9 1.94800 0.01158 0.02825 0.00000 0.02830 1.97630 A10 1.97201 -0.00285 -0.01111 0.00000 -0.01112 1.96089 A11 1.97201 -0.00285 -0.01111 0.00000 -0.01112 1.96089 A12 1.95085 -0.00221 -0.00875 0.00000 -0.00874 1.94211 A13 1.95085 -0.00221 -0.00875 0.00000 -0.00874 1.94211 A14 1.65257 -0.00438 0.00614 0.00000 0.00613 1.65870 D1 2.22442 -0.00645 -0.01405 0.00000 -0.01401 2.21041 D2 -1.84408 0.00513 0.00809 0.00000 0.00807 -1.83601 D3 0.17515 -0.00006 -0.00117 0.00000 -0.00118 0.17397 D4 -2.22442 0.00645 0.01405 0.00000 0.01401 -2.21041 D5 1.84408 -0.00513 -0.00809 0.00000 -0.00807 1.83601 D6 -0.17515 0.00006 0.00117 0.00000 0.00118 -0.17397 D7 -2.22442 0.00645 0.01405 0.00000 0.01401 -2.21041 D8 1.84408 -0.00513 -0.00809 0.00000 -0.00807 1.83601 D9 -0.17515 0.00006 0.00117 0.00000 0.00118 -0.17397 D10 2.22442 -0.00645 -0.01405 0.00000 -0.01401 2.21041 D11 -1.84408 0.00513 0.00809 0.00000 0.00807 -1.83601 D12 0.17515 -0.00006 -0.00117 0.00000 -0.00118 0.17397 Item Value Threshold Converged? Maximum Force 0.033788 0.000450 NO RMS Force 0.015004 0.000300 NO Maximum Displacement 0.204199 0.001800 NO RMS Displacement 0.121399 0.001200 NO Predicted change in Energy=-1.140600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.100886 -1.336547 -1.219391 2 17 0 -0.563289 -0.725848 2.214179 3 17 0 2.714880 3.448006 -1.763011 4 17 0 2.624385 3.271146 1.760041 5 35 0 -0.541305 2.287410 -0.114810 6 35 0 2.329557 -0.006861 -0.156242 7 13 0 1.944419 2.453300 -0.067751 8 13 0 -0.128475 -0.145882 0.227567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.528650 0.000000 3 Cl 6.143902 6.632156 0.000000 4 Cl 6.632156 5.132589 3.528650 0.000000 5 Br 3.829659 3.808464 3.829659 3.808464 0.000000 6 Br 3.829659 3.808464 3.829659 3.808464 3.675221 7 Al 4.996308 4.647880 2.111150 2.114723 2.491698 8 Al 2.111150 2.114723 4.996308 4.647880 2.491698 6 7 8 6 Br 0.000000 7 Al 2.491698 0.000000 8 Al 2.491698 3.337641 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 3.071951 -1.555032 2 17 0 0.000000 2.566294 1.937200 3 17 0 0.000000 -3.071951 -1.555032 4 17 0 0.000000 -2.566294 1.937200 5 35 0 1.837611 0.000000 -0.193931 6 35 0 -1.837611 0.000000 -0.193931 7 13 0 0.000000 -1.668820 0.022365 8 13 0 0.000000 1.668820 0.022365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5207388 0.2958203 0.2801646 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.0854960293 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3971. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.99D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40177436 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3971. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.004296242 0.005387990 -0.000665871 2 17 0.003870518 0.004904595 -0.003397042 3 17 -0.004303095 -0.005394639 0.000559251 4 17 -0.004232975 -0.005256301 -0.002242562 5 35 0.005627304 -0.004450291 0.000330780 6 35 -0.005574396 0.004501630 0.000492440 7 13 0.009511379 0.011881372 0.001128984 8 13 -0.009194978 -0.011574356 0.003794022 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881372 RMS 0.005649457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009294985 RMS 0.004399137 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06772 0.12211 0.12837 0.17531 0.17552 Eigenvalues --- 0.17554 0.17665 0.17667 0.17985 0.18517 Eigenvalues --- 0.25020 0.29647 0.30056 0.30409 0.61215 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-3.01405057D-03 EMin= 6.77201375D-02 Quartic linear search produced a step of -0.10787. Iteration 1 RMS(Cart)= 0.03270954 RMS(Int)= 0.00059522 Iteration 2 RMS(Cart)= 0.00057278 RMS(Int)= 0.00022165 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022165 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98950 -0.00456 -0.01859 -0.00131 -0.01990 3.96960 R2 3.99625 -0.00533 -0.01878 -0.00218 -0.02096 3.97529 R3 3.98950 -0.00456 -0.01859 -0.00131 -0.01990 3.96960 R4 3.99625 -0.00533 -0.01878 -0.00218 -0.02096 3.97529 R5 4.70863 -0.00212 -0.03080 -0.00054 -0.03134 4.67729 R6 4.70863 -0.00212 -0.03080 -0.00054 -0.03134 4.67729 R7 4.70863 -0.00212 -0.03080 -0.00054 -0.03134 4.67729 R8 4.70863 -0.00212 -0.03080 -0.00054 -0.03134 4.67729 A1 1.46775 0.00600 0.00064 0.02935 0.03023 1.49798 A2 1.46775 0.00600 0.00064 0.02935 0.03023 1.49798 A3 1.97630 0.00929 -0.00305 0.05388 0.05080 2.02710 A4 1.96089 -0.00167 0.00120 -0.01144 -0.01063 1.95026 A5 1.96089 -0.00167 0.00120 -0.01144 -0.01063 1.95026 A6 1.94211 -0.00135 0.00094 -0.00858 -0.00795 1.93416 A7 1.94211 -0.00135 0.00094 -0.00858 -0.00795 1.93416 A8 1.65870 -0.00600 -0.00066 -0.02902 -0.02990 1.62880 A9 1.97630 0.00929 -0.00305 0.05388 0.05080 2.02710 A10 1.96089 -0.00167 0.00120 -0.01144 -0.01063 1.95026 A11 1.96089 -0.00167 0.00120 -0.01144 -0.01063 1.95026 A12 1.94211 -0.00135 0.00094 -0.00858 -0.00795 1.93416 A13 1.94211 -0.00135 0.00094 -0.00858 -0.00795 1.93416 A14 1.65870 -0.00600 -0.00066 -0.02902 -0.02990 1.62880 D1 2.21041 -0.00549 0.00151 -0.03315 -0.03137 2.17903 D2 -1.83601 0.00463 -0.00087 0.02344 0.02236 -1.81366 D3 0.17397 -0.00008 0.00013 -0.00216 -0.00206 0.17190 D4 -2.21041 0.00549 -0.00151 0.03315 0.03137 -2.17903 D5 1.83601 -0.00463 0.00087 -0.02344 -0.02236 1.81366 D6 -0.17397 0.00008 -0.00013 0.00216 0.00206 -0.17190 D7 -2.21041 0.00549 -0.00151 0.03315 0.03137 -2.17903 D8 1.83601 -0.00463 0.00087 -0.02344 -0.02236 1.81366 D9 -0.17397 0.00008 -0.00013 0.00216 0.00206 -0.17190 D10 2.21041 -0.00549 0.00151 -0.03315 -0.03137 2.17903 D11 -1.83601 0.00463 -0.00087 0.02344 0.02236 -1.81366 D12 0.17397 -0.00008 0.00013 -0.00216 -0.00206 0.17190 Item Value Threshold Converged? Maximum Force 0.009295 0.000450 NO RMS Force 0.004399 0.000300 NO Maximum Displacement 0.062643 0.001800 NO RMS Displacement 0.032686 0.001200 NO Predicted change in Energy=-1.724593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.077729 -1.306986 -1.251724 2 17 0 -0.546548 -0.705095 2.225015 3 17 0 2.688024 3.414857 -1.788220 4 17 0 2.609327 3.252028 1.775407 5 35 0 -0.511455 2.264643 -0.105660 6 35 0 2.300938 0.017099 -0.146248 7 13 0 1.955045 2.466514 -0.063111 8 13 0 -0.138317 -0.158334 0.235124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.568213 0.000000 3 Cl 6.063376 6.598675 0.000000 4 Cl 6.598675 5.081389 3.568213 0.000000 5 Br 3.793503 3.775265 3.793503 3.775265 0.000000 6 Br 3.793503 3.775265 3.793503 3.775265 3.600369 7 Al 4.984960 4.642477 2.100622 2.103632 2.475114 8 Al 2.100622 2.103632 4.984960 4.642477 2.475114 6 7 8 6 Br 0.000000 7 Al 2.475114 0.000000 8 Al 2.475114 3.370599 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 3.031688 -1.585729 2 17 0 0.000000 2.540695 1.948542 3 17 0 0.000000 -3.031688 -1.585729 4 17 0 0.000000 -2.540695 1.948542 5 35 0 1.800185 0.000000 -0.186132 6 35 0 -1.800185 0.000000 -0.186132 7 13 0 0.000000 -1.685299 0.026677 8 13 0 0.000000 1.685299 0.026677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5273235 0.2982606 0.2873060 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.9039202175 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.96D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40444771 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.002192952 0.002766361 -0.001233771 2 17 0.002153414 0.002715940 -0.001181429 3 17 -0.002310307 -0.002880235 -0.000592205 4 17 -0.002264820 -0.002824041 -0.000551977 5 35 0.000746086 -0.000590792 0.000037179 6 35 -0.000739929 0.000596767 0.000058625 7 13 0.006560717 0.008194862 0.000812960 8 13 -0.006338113 -0.007978861 0.002650618 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194862 RMS 0.003405388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889368 RMS 0.002475793 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.67D-03 DEPred=-1.72D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3508D-01 Trust test= 1.55D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06518 0.08324 0.13251 0.13404 0.17187 Eigenvalues --- 0.17188 0.17274 0.17276 0.18192 0.18765 Eigenvalues --- 0.25096 0.29693 0.30027 0.30411 0.60355 Eigenvalues --- 0.87105 0.87115 0.87115 RFO step: Lambda=-6.25334051D-04 EMin= 6.51832115D-02 Quartic linear search produced a step of 0.95293. Iteration 1 RMS(Cart)= 0.04035159 RMS(Int)= 0.00122855 Iteration 2 RMS(Cart)= 0.00102027 RMS(Int)= 0.00058422 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00058422 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96960 -0.00162 -0.01896 0.00957 -0.00939 3.96021 R2 3.97529 -0.00224 -0.01997 0.00901 -0.01096 3.96433 R3 3.96960 -0.00162 -0.01896 0.00957 -0.00939 3.96021 R4 3.97529 -0.00224 -0.01997 0.00901 -0.01096 3.96433 R5 4.67729 0.00074 -0.02986 0.02402 -0.00585 4.67144 R6 4.67729 0.00074 -0.02986 0.02402 -0.00585 4.67144 R7 4.67729 0.00074 -0.02986 0.02402 -0.00585 4.67144 R8 4.67729 0.00074 -0.02986 0.02402 -0.00585 4.67144 A1 1.49798 0.00301 0.02880 0.00550 0.03489 1.53286 A2 1.49798 0.00301 0.02880 0.00550 0.03489 1.53286 A3 2.02710 0.00589 0.04841 0.02151 0.06986 2.09697 A4 1.95026 -0.00139 -0.01013 -0.00691 -0.01804 1.93222 A5 1.95026 -0.00139 -0.01013 -0.00691 -0.01804 1.93222 A6 1.93416 -0.00105 -0.00757 -0.00452 -0.01289 1.92128 A7 1.93416 -0.00105 -0.00757 -0.00452 -0.01289 1.92128 A8 1.62880 -0.00299 -0.02849 -0.00485 -0.03391 1.59489 A9 2.02710 0.00589 0.04841 0.02151 0.06986 2.09697 A10 1.95026 -0.00139 -0.01013 -0.00691 -0.01804 1.93222 A11 1.95026 -0.00139 -0.01013 -0.00691 -0.01804 1.93222 A12 1.93416 -0.00105 -0.00757 -0.00452 -0.01289 1.92128 A13 1.93416 -0.00105 -0.00757 -0.00452 -0.01289 1.92128 A14 1.62880 -0.00299 -0.02849 -0.00485 -0.03391 1.59489 D1 2.17903 -0.00341 -0.02990 -0.01543 -0.04456 2.13447 D2 -1.81366 0.00258 0.02131 0.00433 0.02504 -1.78861 D3 0.17190 -0.00013 -0.00197 -0.00380 -0.00588 0.16603 D4 -2.17903 0.00341 0.02990 0.01543 0.04456 -2.13447 D5 1.81366 -0.00258 -0.02131 -0.00433 -0.02504 1.78861 D6 -0.17190 0.00013 0.00197 0.00380 0.00588 -0.16603 D7 -2.17903 0.00341 0.02990 0.01543 0.04456 -2.13447 D8 1.81366 -0.00258 -0.02131 -0.00433 -0.02504 1.78861 D9 -0.17190 0.00013 0.00197 0.00380 0.00588 -0.16603 D10 2.17903 -0.00341 -0.02990 -0.01543 -0.04456 2.13447 D11 -1.81366 0.00258 0.02131 0.00433 0.02504 -1.78861 D12 0.17190 -0.00013 -0.00197 -0.00380 -0.00588 0.16603 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.097220 0.001800 NO RMS Displacement 0.040205 0.001200 NO Predicted change in Energy=-1.203744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.050510 -1.271998 -1.303171 2 17 0 -0.532712 -0.688169 2.246415 3 17 0 2.654746 3.373989 -1.831047 4 17 0 2.598469 3.237990 1.800325 5 35 0 -0.486024 2.246093 -0.090426 6 35 0 2.277510 0.037594 -0.130308 7 13 0 1.973729 2.489789 -0.057305 8 13 0 -0.155923 -0.180563 0.246100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.634354 0.000000 3 Cl 5.965968 6.579264 0.000000 4 Cl 6.579264 5.041627 3.634354 0.000000 5 Br 3.763822 3.751386 3.763822 3.751386 0.000000 6 Br 3.763822 3.751386 3.763822 3.751386 3.537821 7 Al 4.984902 4.657123 2.095652 2.097831 2.472018 8 Al 2.095652 2.097831 4.984902 4.657123 2.472018 6 7 8 6 Br 0.000000 7 Al 2.472018 0.000000 8 Al 2.472018 3.429031 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.982984 -1.636079 2 17 0 0.000000 2.520814 1.968770 3 17 0 0.000000 -2.982984 -1.636079 4 17 0 0.000000 -2.520814 1.968770 5 35 0 1.768911 0.000000 -0.173507 6 35 0 -1.768911 0.000000 -0.173507 7 13 0 0.000000 -1.714515 0.032077 8 13 0 0.000000 1.714515 0.032077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5281103 0.2993161 0.2939541 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 752.2644710572 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40578867 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3995. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000693247 0.000870865 -0.000187859 2 17 0.000534222 0.000682497 -0.000776131 3 17 -0.000704596 -0.000881877 0.000011287 4 17 -0.000623386 -0.000769016 -0.000611211 5 35 -0.002718777 0.002173929 0.000049790 6 35 0.002720132 -0.002172614 -0.000028703 7 13 0.002938223 0.003670153 0.000359878 8 13 -0.002839066 -0.003573937 0.001182951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670153 RMS 0.001755485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144645 RMS 0.000983141 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.34D-03 DEPred=-1.20D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9845D-01 Trust test= 1.11D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05798 0.08059 0.13772 0.14402 0.16764 Eigenvalues --- 0.16765 0.16816 0.16817 0.18715 0.19079 Eigenvalues --- 0.25842 0.29755 0.29998 0.30415 0.59928 Eigenvalues --- 0.87098 0.87115 0.87115 RFO step: Lambda=-1.67174786D-04 EMin= 5.79808995D-02 Quartic linear search produced a step of 0.18258. Iteration 1 RMS(Cart)= 0.01283555 RMS(Int)= 0.00014222 Iteration 2 RMS(Cart)= 0.00010064 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008412 ClnCor: largest displacement from symmetrization is 2.95D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96021 -0.00061 -0.00171 0.00305 0.00133 3.96154 R2 3.96433 -0.00100 -0.00200 0.00266 0.00065 3.96498 R3 3.96021 -0.00061 -0.00171 0.00305 0.00133 3.96154 R4 3.96433 -0.00100 -0.00200 0.00266 0.00065 3.96498 R5 4.67144 0.00214 -0.00107 0.01288 0.01182 4.68325 R6 4.67144 0.00214 -0.00107 0.01288 0.01182 4.68325 R7 4.67144 0.00214 -0.00107 0.01288 0.01182 4.68325 R8 4.67144 0.00214 -0.00107 0.01288 0.01182 4.68325 A1 1.53286 -0.00055 0.00637 -0.00217 0.00428 1.53714 A2 1.53286 -0.00055 0.00637 -0.00217 0.00428 1.53714 A3 2.09697 0.00148 0.01276 0.00673 0.01949 2.11646 A4 1.93222 -0.00069 -0.00329 -0.00324 -0.00668 1.92555 A5 1.93222 -0.00069 -0.00329 -0.00324 -0.00668 1.92555 A6 1.92128 -0.00049 -0.00235 -0.00220 -0.00466 1.91662 A7 1.92128 -0.00049 -0.00235 -0.00220 -0.00466 1.91662 A8 1.59489 0.00059 -0.00619 0.00287 -0.00341 1.59148 A9 2.09697 0.00148 0.01276 0.00673 0.01949 2.11646 A10 1.93222 -0.00069 -0.00329 -0.00324 -0.00668 1.92555 A11 1.93222 -0.00069 -0.00329 -0.00324 -0.00668 1.92555 A12 1.92128 -0.00049 -0.00235 -0.00220 -0.00466 1.91662 A13 1.92128 -0.00049 -0.00235 -0.00220 -0.00466 1.91662 A14 1.59489 0.00059 -0.00619 0.00287 -0.00341 1.59148 D1 2.13447 -0.00085 -0.00814 -0.00710 -0.01512 2.11935 D2 -1.78861 0.00015 0.00457 -0.00260 0.00189 -1.78673 D3 0.16603 -0.00023 -0.00107 -0.00419 -0.00528 0.16075 D4 -2.13447 0.00085 0.00814 0.00710 0.01512 -2.11935 D5 1.78861 -0.00015 -0.00457 0.00260 -0.00189 1.78673 D6 -0.16603 0.00023 0.00107 0.00419 0.00528 -0.16075 D7 -2.13447 0.00085 0.00814 0.00710 0.01512 -2.11935 D8 1.78861 -0.00015 -0.00457 0.00260 -0.00189 1.78673 D9 -0.16603 0.00023 0.00107 0.00419 0.00528 -0.16075 D10 2.13447 -0.00085 -0.00814 -0.00710 -0.01512 2.11935 D11 -1.78861 0.00015 0.00457 -0.00260 0.00189 -1.78673 D12 0.16603 -0.00023 -0.00107 -0.00419 -0.00528 0.16075 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.035468 0.001800 NO RMS Displacement 0.012828 0.001200 NO Predicted change in Energy=-1.161305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.040929 -1.259670 -1.321940 2 17 0 -0.532492 -0.688005 2.252595 3 17 0 2.642949 3.359510 -1.846770 4 17 0 2.599040 3.238594 1.806455 5 35 0 -0.486661 2.247574 -0.081854 6 35 0 2.279246 0.037179 -0.121771 7 13 0 1.978956 2.496296 -0.055490 8 13 0 -0.160824 -0.186754 0.249358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.655490 0.000000 3 Cl 5.931546 6.578040 0.000000 4 Cl 6.578040 5.042194 3.655490 0.000000 5 Br 3.761089 3.750918 3.761089 3.750918 0.000000 6 Br 3.761089 3.750918 3.761089 3.750918 3.540859 7 Al 4.983060 4.666306 2.096357 2.098178 2.478271 8 Al 2.096357 2.098178 4.983060 4.666306 2.478271 6 7 8 6 Br 0.000000 7 Al 2.478271 0.000000 8 Al 2.478271 3.445337 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.965773 -1.655155 2 17 0 0.000000 2.521097 1.973188 3 17 0 0.000000 -2.965773 -1.655155 4 17 0 0.000000 -2.521097 1.973188 5 35 0 1.770430 0.000000 -0.166679 6 35 0 -1.770430 0.000000 -0.166679 7 13 0 0.000000 -1.722669 0.032863 8 13 0 0.000000 1.722669 0.032863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5247680 0.2993697 0.2947599 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.5251432855 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3989. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40595535 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3989. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000586757 0.000724093 0.000560715 2 17 0.000259007 0.000347011 -0.001268687 3 17 -0.000504689 -0.000644460 0.000716210 4 17 -0.000415904 -0.000499254 -0.001172534 5 35 -0.002112189 0.001706208 0.000190984 6 35 0.002132801 -0.001686207 0.000129722 7 13 0.001835106 0.002293336 0.000164215 8 13 -0.001780889 -0.002240727 0.000679375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293336 RMS 0.001259729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481606 RMS 0.000752927 Search for a local minimum. Step number 8 out of a maximum of 50 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 5 6 7 8 DE= -1.67D-04 DEPred=-1.16D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 8.4853D-01 1.5554D-01 Trust test= 1.44D+00 RLast= 5.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03859 0.09389 0.12552 0.13869 0.16708 Eigenvalues --- 0.16708 0.16749 0.16750 0.18799 0.19141 Eigenvalues --- 0.24789 0.29769 0.29998 0.30418 0.57463 Eigenvalues --- 0.87063 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.51301651D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77519 -0.77519 Iteration 1 RMS(Cart)= 0.01386018 RMS(Int)= 0.00010460 Iteration 2 RMS(Cart)= 0.00009948 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 ClnCor: largest displacement from symmetrization is 4.20D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96154 -0.00104 0.00103 -0.00121 -0.00018 3.96136 R2 3.96498 -0.00134 0.00051 -0.00154 -0.00103 3.96395 R3 3.96154 -0.00104 0.00103 -0.00121 -0.00018 3.96136 R4 3.96498 -0.00134 0.00051 -0.00154 -0.00103 3.96395 R5 4.68325 0.00148 0.00916 0.00473 0.01389 4.69714 R6 4.68325 0.00148 0.00916 0.00473 0.01389 4.69714 R7 4.68325 0.00148 0.00916 0.00473 0.01389 4.69714 R8 4.68325 0.00148 0.00916 0.00473 0.01389 4.69714 A1 1.53714 -0.00082 0.00332 -0.00392 -0.00062 1.53653 A2 1.53714 -0.00082 0.00332 -0.00392 -0.00062 1.53653 A3 2.11646 0.00036 0.01511 -0.00128 0.01384 2.13030 A4 1.92555 -0.00033 -0.00518 -0.00062 -0.00582 1.91973 A5 1.92555 -0.00033 -0.00518 -0.00062 -0.00582 1.91973 A6 1.91662 -0.00022 -0.00361 -0.00028 -0.00390 1.91272 A7 1.91662 -0.00022 -0.00361 -0.00028 -0.00390 1.91272 A8 1.59148 0.00086 -0.00264 0.00466 0.00198 1.59346 A9 2.11646 0.00036 0.01511 -0.00128 0.01384 2.13030 A10 1.92555 -0.00033 -0.00518 -0.00062 -0.00582 1.91973 A11 1.92555 -0.00033 -0.00518 -0.00062 -0.00582 1.91973 A12 1.91662 -0.00022 -0.00361 -0.00028 -0.00390 1.91272 A13 1.91662 -0.00022 -0.00361 -0.00028 -0.00390 1.91272 A14 1.59148 0.00086 -0.00264 0.00466 0.00198 1.59346 D1 2.11935 -0.00031 -0.01172 -0.00344 -0.01514 2.10421 D2 -1.78673 -0.00031 0.00146 -0.00606 -0.00461 -1.79134 D3 0.16075 -0.00025 -0.00409 -0.00456 -0.00866 0.15208 D4 -2.11935 0.00031 0.01172 0.00344 0.01514 -2.10421 D5 1.78673 0.00031 -0.00146 0.00606 0.00461 1.79134 D6 -0.16075 0.00025 0.00409 0.00456 0.00866 -0.15208 D7 -2.11935 0.00031 0.01172 0.00344 0.01514 -2.10421 D8 1.78673 0.00031 -0.00146 0.00606 0.00461 1.79134 D9 -0.16075 0.00025 0.00409 0.00456 0.00866 -0.15208 D10 2.11935 -0.00031 -0.01172 -0.00344 -0.01514 2.10421 D11 -1.78673 -0.00031 0.00146 -0.00606 -0.00461 -1.79134 D12 0.16075 -0.00025 -0.00409 -0.00456 -0.00866 0.15208 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.032877 0.001800 NO RMS Displacement 0.013873 0.001200 NO Predicted change in Energy=-7.220297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.029385 -1.244910 -1.339337 2 17 0 -0.535989 -0.692409 2.254189 3 17 0 2.629398 3.342803 -1.860593 4 17 0 2.602676 3.243133 1.807033 5 35 0 -0.491314 2.252699 -0.069411 6 35 0 2.285489 0.033596 -0.109485 7 13 0 1.981925 2.499979 -0.053733 8 13 0 -0.163515 -0.190167 0.251921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.669077 0.000000 3 Cl 5.891138 6.575260 0.000000 4 Cl 6.575260 5.053677 3.669077 0.000000 5 Br 3.759721 3.751636 3.759721 3.751636 0.000000 6 Br 3.759721 3.751636 3.759721 3.751636 3.554809 7 Al 4.974430 4.675226 2.096262 2.097632 2.485620 8 Al 2.096262 2.097632 4.974430 4.675226 2.485620 6 7 8 6 Br 0.000000 7 Al 2.485620 0.000000 8 Al 2.485620 3.454450 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.945569 -1.673447 2 17 0 0.000000 2.526839 1.971659 3 17 0 0.000000 -2.945569 -1.673447 4 17 0 0.000000 -2.526839 1.971659 5 35 0 1.777404 0.000000 -0.156884 6 35 0 -1.777404 0.000000 -0.156884 7 13 0 0.000000 -1.727225 0.032412 8 13 0 0.000000 1.727225 0.032412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208513 0.2997499 0.2950304 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.0471556846 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.16D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40605092 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000426132 0.000516661 0.000917309 2 17 0.000048435 0.000085208 -0.001362259 3 17 -0.000301558 -0.000395783 0.001020981 4 17 -0.000221072 -0.000252724 -0.001323863 5 35 -0.000940753 0.000787076 0.000323959 6 35 0.000980613 -0.000748399 0.000296230 7 13 0.000795275 0.000996025 -0.000048895 8 13 -0.000787072 -0.000988065 0.000176537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362259 RMS 0.000729824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329329 RMS 0.000546707 Search for a local minimum. Step number 9 out of a maximum of 50 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 5 6 7 8 9 DE= -9.56D-05 DEPred=-7.22D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 8.4853D-01 1.5483D-01 Trust test= 1.32D+00 RLast= 5.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02712 0.09653 0.12428 0.13901 0.16712 Eigenvalues --- 0.16712 0.16744 0.16744 0.18801 0.19166 Eigenvalues --- 0.23062 0.29778 0.30005 0.30423 0.54028 Eigenvalues --- 0.87044 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.08056272D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46383 -2.39999 0.93616 Iteration 1 RMS(Cart)= 0.01514742 RMS(Int)= 0.00008150 Iteration 2 RMS(Cart)= 0.00008748 RMS(Int)= 0.00003519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003519 ClnCor: largest displacement from symmetrization is 1.88D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96136 -0.00113 -0.00151 -0.00234 -0.00385 3.95751 R2 3.96395 -0.00133 -0.00212 -0.00262 -0.00474 3.95921 R3 3.96136 -0.00113 -0.00151 -0.00234 -0.00385 3.95751 R4 3.96395 -0.00133 -0.00212 -0.00262 -0.00474 3.95921 R5 4.69714 0.00059 0.00927 -0.00052 0.00875 4.70589 R6 4.69714 0.00059 0.00927 -0.00052 0.00875 4.70589 R7 4.69714 0.00059 0.00927 -0.00052 0.00875 4.70589 R8 4.69714 0.00059 0.00927 -0.00052 0.00875 4.70589 A1 1.53653 -0.00050 -0.00491 0.00130 -0.00368 1.53284 A2 1.53653 -0.00050 -0.00491 0.00130 -0.00368 1.53284 A3 2.13030 -0.00038 0.00201 0.00060 0.00260 2.13290 A4 1.91973 0.00001 -0.00226 -0.00021 -0.00243 1.91730 A5 1.91973 0.00001 -0.00226 -0.00021 -0.00243 1.91730 A6 1.91272 0.00004 -0.00136 0.00004 -0.00128 1.91144 A7 1.91272 0.00004 -0.00136 0.00004 -0.00128 1.91144 A8 1.59346 0.00054 0.00610 -0.00061 0.00548 1.59895 A9 2.13030 -0.00038 0.00201 0.00060 0.00260 2.13290 A10 1.91973 0.00001 -0.00226 -0.00021 -0.00243 1.91730 A11 1.91973 0.00001 -0.00226 -0.00021 -0.00243 1.91730 A12 1.91272 0.00004 -0.00136 0.00004 -0.00128 1.91144 A13 1.91272 0.00004 -0.00136 0.00004 -0.00128 1.91144 A14 1.59346 0.00054 0.00610 -0.00061 0.00548 1.59895 D1 2.10421 -0.00002 -0.00801 -0.00503 -0.01309 2.09112 D2 -1.79134 -0.00051 -0.00851 -0.00434 -0.01281 -1.80415 D3 0.15208 -0.00026 -0.00774 -0.00452 -0.01225 0.13983 D4 -2.10421 0.00002 0.00801 0.00503 0.01309 -2.09112 D5 1.79134 0.00051 0.00851 0.00434 0.01281 1.80415 D6 -0.15208 0.00026 0.00774 0.00452 0.01225 -0.13983 D7 -2.10421 0.00002 0.00801 0.00503 0.01309 -2.09112 D8 1.79134 0.00051 0.00851 0.00434 0.01281 1.80415 D9 -0.15208 0.00026 0.00774 0.00452 0.01225 -0.13983 D10 2.10421 -0.00002 -0.00801 -0.00503 -0.01309 2.09112 D11 -1.79134 -0.00051 -0.00851 -0.00434 -0.01281 -1.80415 D12 0.15208 -0.00026 -0.00774 -0.00452 -0.01225 0.13983 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.030873 0.001800 NO RMS Displacement 0.015167 0.001200 NO Predicted change in Energy=-2.154332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.017812 -1.230218 -1.351066 2 17 0 -0.545627 -0.704357 2.247932 3 17 0 2.616541 3.326865 -1.868841 4 17 0 2.611342 3.254138 1.798169 5 35 0 -0.496580 2.258755 -0.053073 6 35 0 2.292843 0.029567 -0.093330 7 13 0 1.981957 2.499997 -0.052423 8 13 0 -0.163380 -0.190022 0.253216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.667735 0.000000 3 Cl 5.851805 6.572510 0.000000 4 Cl 6.572510 5.083150 3.667735 0.000000 5 Br 3.758909 3.751941 3.758909 3.751941 0.000000 6 Br 3.758909 3.751941 3.758909 3.751941 3.570963 7 Al 4.959797 4.684890 2.094226 2.095124 2.490250 8 Al 2.094226 2.095124 4.959797 4.684890 2.490250 6 7 8 6 Br 0.000000 7 Al 2.490250 0.000000 8 Al 2.490250 3.454286 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.925902 -1.686992 2 17 0 0.000000 2.541575 1.960551 3 17 0 0.000000 -2.925902 -1.686992 4 17 0 0.000000 -2.541575 1.960551 5 35 0 1.785482 0.000000 -0.144090 6 35 0 -1.785482 0.000000 -0.144090 7 13 0 0.000000 -1.727143 0.030203 8 13 0 0.000000 1.727143 0.030203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186821 0.3003470 0.2947422 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.2068068066 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40611334 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000120932 0.000143165 0.000451844 2 17 -0.000096903 -0.000110066 -0.000619668 3 17 -0.000061184 -0.000085189 0.000477790 4 17 0.000016215 0.000031772 -0.000635784 5 35 0.000088691 -0.000029254 0.000365066 6 35 -0.000041645 0.000074905 0.000366947 7 13 0.000047518 0.000063283 -0.000211727 8 13 -0.000073624 -0.000088615 -0.000194468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635784 RMS 0.000264238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545271 RMS 0.000275687 Search for a local minimum. Step number 10 out of a maximum of 50 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 5 6 7 8 9 10 DE= -6.24D-05 DEPred=-2.15D-05 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 8.4853D-01 1.4862D-01 Trust test= 2.90D+00 RLast= 4.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01475 0.07609 0.13866 0.15916 0.16764 Eigenvalues --- 0.16765 0.16791 0.16791 0.18747 0.19149 Eigenvalues --- 0.27009 0.29780 0.30014 0.30428 0.44623 Eigenvalues --- 0.87034 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.39924285D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59633 -2.95513 2.05738 -0.69857 Iteration 1 RMS(Cart)= 0.01885225 RMS(Int)= 0.00011595 Iteration 2 RMS(Cart)= 0.00013092 RMS(Int)= 0.00002773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002773 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95751 -0.00047 -0.00497 0.00029 -0.00468 3.95283 R2 3.95921 -0.00055 -0.00571 0.00021 -0.00550 3.95371 R3 3.95751 -0.00047 -0.00497 0.00029 -0.00468 3.95283 R4 3.95921 -0.00055 -0.00571 0.00021 -0.00550 3.95371 R5 4.70589 -0.00003 0.00335 0.00089 0.00425 4.71014 R6 4.70589 -0.00003 0.00335 0.00089 0.00425 4.71014 R7 4.70589 -0.00003 0.00335 0.00089 0.00425 4.71014 R8 4.70589 -0.00003 0.00335 0.00089 0.00425 4.71014 A1 1.53284 0.00013 -0.00205 0.00139 -0.00072 1.53213 A2 1.53284 0.00013 -0.00205 0.00139 -0.00072 1.53213 A3 2.13290 -0.00046 -0.00104 -0.00111 -0.00214 2.13076 A4 1.91730 0.00017 -0.00063 0.00046 -0.00020 1.91710 A5 1.91730 0.00017 -0.00063 0.00046 -0.00020 1.91710 A6 1.91144 0.00016 0.00001 0.00054 0.00054 1.91198 A7 1.91144 0.00016 0.00001 0.00054 0.00054 1.91198 A8 1.59895 -0.00010 0.00367 -0.00076 0.00283 1.60178 A9 2.13290 -0.00046 -0.00104 -0.00111 -0.00214 2.13076 A10 1.91730 0.00017 -0.00063 0.00046 -0.00020 1.91710 A11 1.91730 0.00017 -0.00063 0.00046 -0.00020 1.91710 A12 1.91144 0.00016 0.00001 0.00054 0.00054 1.91198 A13 1.91144 0.00016 0.00001 0.00054 0.00054 1.91198 A14 1.59895 -0.00010 0.00367 -0.00076 0.00283 1.60178 D1 2.09112 -0.00006 -0.01088 -0.00418 -0.01505 2.07608 D2 -1.80415 -0.00040 -0.01288 -0.00482 -0.01772 -1.82187 D3 0.13983 -0.00024 -0.01147 -0.00445 -0.01593 0.12390 D4 -2.09112 0.00006 0.01088 0.00418 0.01505 -2.07608 D5 1.80415 0.00040 0.01288 0.00482 0.01772 1.82187 D6 -0.13983 0.00024 0.01147 0.00445 0.01593 -0.12390 D7 -2.09112 0.00006 0.01088 0.00418 0.01505 -2.07608 D8 1.80415 0.00040 0.01288 0.00482 0.01772 1.82187 D9 -0.13983 0.00024 0.01147 0.00445 0.01593 -0.12390 D10 2.09112 -0.00006 -0.01088 -0.00418 -0.01505 2.07608 D11 -1.80415 -0.00040 -0.01288 -0.00482 -0.01772 -1.82187 D12 0.13983 -0.00024 -0.01147 -0.00445 -0.01593 0.12390 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.039467 0.001800 NO RMS Displacement 0.018843 0.001200 NO Predicted change in Energy=-1.497320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.006481 -1.215833 -1.362495 2 17 0 -0.561837 -0.724459 2.237878 3 17 0 2.603960 3.311267 -1.876864 4 17 0 2.625977 3.272712 1.783720 5 35 0 -0.498418 2.262593 -0.032188 6 35 0 2.297359 0.028328 -0.072536 7 13 0 1.982599 2.500780 -0.051367 8 13 0 -0.163875 -0.190664 0.254435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.660853 0.000000 3 Cl 5.813304 6.575747 0.000000 4 Cl 6.575747 5.132815 3.660853 0.000000 5 Br 3.758629 3.752293 3.758629 3.752293 0.000000 6 Br 3.758629 3.752293 3.758629 3.752293 3.579098 7 Al 4.946400 4.702868 2.091750 2.092214 2.492498 8 Al 2.091750 2.092214 4.946400 4.702868 2.492498 6 7 8 6 Br 0.000000 7 Al 2.492498 0.000000 8 Al 2.492498 3.456116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.906652 -1.701293 2 17 0 0.000000 2.566407 1.943714 3 17 0 0.000000 -2.906652 -1.701293 4 17 0 0.000000 -2.566407 1.943714 5 35 0 1.789549 0.000000 -0.127704 6 35 0 -1.789549 0.000000 -0.127704 7 13 0 0.000000 -1.728058 0.026808 8 13 0 0.000000 1.728058 0.026808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184823 0.3004774 0.2941445 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.3457634213 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40615396 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3985. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000188305 -0.000230982 -0.000257356 2 17 -0.000212760 -0.000272285 0.000335271 3 17 0.000152108 0.000195859 -0.000305854 4 17 0.000251604 0.000309977 0.000269114 5 35 0.000589426 -0.000431287 0.000341407 6 35 -0.000544490 0.000474890 0.000357772 7 13 -0.000537967 -0.000667806 -0.000296924 8 13 0.000490384 0.000621635 -0.000443430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667806 RMS 0.000393741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427779 RMS 0.000278397 Search for a local minimum. Step number 11 out of a maximum of 50 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 5 6 7 8 9 10 11 DE= -4.06D-05 DEPred=-1.50D-05 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 8.4853D-01 1.7441D-01 Trust test= 2.71D+00 RLast= 5.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00745 0.06238 0.13837 0.14552 0.16797 Eigenvalues --- 0.16797 0.16820 0.16820 0.18740 0.19132 Eigenvalues --- 0.28183 0.29783 0.30020 0.30435 0.59931 Eigenvalues --- 0.87038 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.18372548D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.20889 -9.61221 9.41962 -5.92631 1.91001 Iteration 1 RMS(Cart)= 0.03561055 RMS(Int)= 0.00040321 Iteration 2 RMS(Cart)= 0.00045317 RMS(Int)= 0.00008603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008603 ClnCor: largest displacement from symmetrization is 1.73D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95283 0.00039 -0.00216 0.00027 -0.00189 3.95094 R2 3.95371 0.00043 -0.00293 0.00032 -0.00261 3.95110 R3 3.95283 0.00039 -0.00216 0.00027 -0.00189 3.95094 R4 3.95371 0.00043 -0.00293 0.00032 -0.00261 3.95110 R5 4.71014 -0.00033 0.00380 -0.00083 0.00298 4.71311 R6 4.71014 -0.00033 0.00380 -0.00083 0.00298 4.71311 R7 4.71014 -0.00033 0.00380 -0.00083 0.00298 4.71311 R8 4.71014 -0.00033 0.00380 -0.00083 0.00298 4.71311 A1 1.53213 0.00042 0.00622 -0.00010 0.00592 1.53805 A2 1.53213 0.00042 0.00622 -0.00010 0.00592 1.53805 A3 2.13076 -0.00028 -0.00470 0.00026 -0.00446 2.12630 A4 1.91710 0.00017 0.00166 -0.00027 0.00151 1.91862 A5 1.91710 0.00017 0.00166 -0.00027 0.00151 1.91862 A6 1.91198 0.00016 0.00240 -0.00013 0.00236 1.91434 A7 1.91198 0.00016 0.00240 -0.00013 0.00236 1.91434 A8 1.60178 -0.00040 -0.00324 0.00063 -0.00266 1.59912 A9 2.13076 -0.00028 -0.00470 0.00026 -0.00446 2.12630 A10 1.91710 0.00017 0.00166 -0.00027 0.00151 1.91862 A11 1.91710 0.00017 0.00166 -0.00027 0.00151 1.91862 A12 1.91198 0.00016 0.00240 -0.00013 0.00236 1.91434 A13 1.91198 0.00016 0.00240 -0.00013 0.00236 1.91434 A14 1.60178 -0.00040 -0.00324 0.00063 -0.00266 1.59912 D1 2.07608 -0.00015 -0.02453 -0.00435 -0.02898 2.04710 D2 -1.82187 -0.00024 -0.02744 -0.00434 -0.03170 -1.85357 D3 0.12390 -0.00020 -0.02556 -0.00426 -0.02981 0.09409 D4 -2.07608 0.00015 0.02453 0.00435 0.02898 -2.04710 D5 1.82187 0.00024 0.02744 0.00434 0.03170 1.85357 D6 -0.12390 0.00020 0.02556 0.00426 0.02981 -0.09409 D7 -2.07608 0.00015 0.02453 0.00435 0.02898 -2.04710 D8 1.82187 0.00024 0.02744 0.00434 0.03170 1.85357 D9 -0.12390 0.00020 0.02556 0.00426 0.02981 -0.09409 D10 2.07608 -0.00015 -0.02453 -0.00435 -0.02898 2.04710 D11 -1.82187 -0.00024 -0.02744 -0.00434 -0.03170 -1.85357 D12 0.12390 -0.00020 -0.02556 -0.00426 -0.02981 0.09409 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000278 0.000300 YES Maximum Displacement 0.079690 0.001800 NO RMS Displacement 0.035533 0.001200 NO Predicted change in Energy=-4.301323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.989778 -1.194516 -1.385501 2 17 0 -0.595764 -0.766628 2.222159 3 17 0 2.584630 3.287401 -1.894736 4 17 0 2.657286 3.312341 1.758707 5 35 0 -0.494996 2.264283 0.006700 6 35 0 2.298939 0.031490 -0.033621 7 13 0 1.986699 2.505886 -0.050029 8 13 0 -0.167730 -0.195532 0.256906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.654250 0.000000 3 Cl 5.755283 6.595368 0.000000 4 Cl 6.595368 5.237854 3.654250 0.000000 5 Br 3.761160 3.755641 3.761160 3.755641 0.000000 6 Br 3.761160 3.755641 3.761160 3.755641 3.576739 7 Al 4.933140 4.747768 2.090749 2.090833 2.494073 8 Al 2.090749 2.090833 4.933140 4.747768 2.494073 6 7 8 6 Br 0.000000 7 Al 2.494073 0.000000 8 Al 2.494073 3.468924 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.877641 -1.730295 2 17 0 0.000000 2.618927 1.914785 3 17 0 0.000000 -2.877641 -1.730295 4 17 0 0.000000 -2.618927 1.914785 5 35 0 1.788370 0.000000 -0.097127 6 35 0 -1.788370 0.000000 -0.097127 7 13 0 0.000000 -1.734462 0.020239 8 13 0 0.000000 1.734462 0.020239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198744 0.2993095 0.2928082 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.5656550720 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40621146 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000255498 -0.000308514 -0.000619938 2 17 -0.000209538 -0.000276726 0.000804459 3 17 0.000171898 0.000227394 -0.000680828 4 17 0.000308202 0.000372463 0.000730699 5 35 0.000638715 -0.000480186 0.000257003 6 35 -0.000604527 0.000513360 0.000274945 7 13 -0.000922894 -0.001150225 -0.000255196 8 13 0.000873641 0.001102434 -0.000511143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150225 RMS 0.000595601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874624 RMS 0.000343081 Search for a local minimum. Step number 12 out of a maximum of 50 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 5 6 7 8 9 10 11 12 DE= -5.75D-05 DEPred=-4.30D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1669D-01 Trust test= 1.34D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00284 0.05766 0.12247 0.13845 0.16780 Eigenvalues --- 0.16781 0.16800 0.16800 0.18722 0.19133 Eigenvalues --- 0.20937 0.29794 0.30024 0.30445 0.65549 Eigenvalues --- 0.87112 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.97026736D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40993 -2.23908 1.25721 -0.54783 0.11977 Iteration 1 RMS(Cart)= 0.04621682 RMS(Int)= 0.00069930 Iteration 2 RMS(Cart)= 0.00077136 RMS(Int)= 0.00020193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020193 ClnCor: largest displacement from symmetrization is 4.30D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95094 0.00073 -0.00041 0.00014 -0.00027 3.95067 R2 3.95110 0.00087 -0.00102 0.00023 -0.00080 3.95030 R3 3.95094 0.00073 -0.00041 0.00014 -0.00027 3.95067 R4 3.95110 0.00087 -0.00102 0.00023 -0.00080 3.95030 R5 4.71311 -0.00053 0.00276 -0.00183 0.00093 4.71405 R6 4.71311 -0.00053 0.00276 -0.00183 0.00093 4.71405 R7 4.71311 -0.00053 0.00276 -0.00183 0.00093 4.71405 R8 4.71311 -0.00053 0.00276 -0.00183 0.00093 4.71405 A1 1.53805 0.00008 0.00744 -0.00046 0.00636 1.54440 A2 1.53805 0.00008 0.00744 -0.00046 0.00636 1.54440 A3 2.12630 0.00002 -0.00505 0.00100 -0.00406 2.12224 A4 1.91862 0.00000 0.00195 -0.00070 0.00135 1.91997 A5 1.91862 0.00000 0.00195 -0.00070 0.00135 1.91997 A6 1.91434 0.00001 0.00279 -0.00034 0.00255 1.91689 A7 1.91434 0.00001 0.00279 -0.00034 0.00255 1.91689 A8 1.59912 -0.00007 -0.00399 0.00105 -0.00343 1.59569 A9 2.12630 0.00002 -0.00505 0.00100 -0.00406 2.12224 A10 1.91862 0.00000 0.00195 -0.00070 0.00135 1.91997 A11 1.91862 0.00000 0.00195 -0.00070 0.00135 1.91997 A12 1.91434 0.00001 0.00279 -0.00034 0.00255 1.91689 A13 1.91434 0.00001 0.00279 -0.00034 0.00255 1.91689 A14 1.59912 -0.00007 -0.00399 0.00105 -0.00343 1.59569 D1 2.04710 -0.00016 -0.03217 -0.00672 -0.03898 2.00812 D2 -1.85357 -0.00013 -0.03494 -0.00626 -0.04112 -1.89468 D3 0.09409 -0.00014 -0.03303 -0.00627 -0.03930 0.05479 D4 -2.04710 0.00016 0.03217 0.00672 0.03898 -2.00812 D5 1.85357 0.00013 0.03494 0.00626 0.04112 1.89468 D6 -0.09409 0.00014 0.03303 0.00627 0.03930 -0.05479 D7 -2.04710 0.00016 0.03217 0.00672 0.03898 -2.00812 D8 1.85357 0.00013 0.03494 0.00626 0.04112 1.89468 D9 -0.09409 0.00014 0.03303 0.00627 0.03930 -0.05479 D10 2.04710 -0.00016 -0.03217 -0.00672 -0.03898 2.00812 D11 -1.85357 -0.00013 -0.03494 -0.00626 -0.04112 -1.89468 D12 0.09409 -0.00014 -0.03303 -0.00627 -0.03930 0.05479 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.098252 0.001800 NO RMS Displacement 0.046140 0.001200 NO Predicted change in Energy=-2.663654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.965404 -1.163450 -1.416891 2 17 0 -0.637611 -0.818621 2.201589 3 17 0 2.556700 3.252884 -1.918674 4 17 0 2.695754 3.361055 1.726695 5 35 0 -0.489639 2.265847 0.058066 6 35 0 2.300188 0.036337 0.017804 7 13 0 1.990609 2.510743 -0.048005 8 13 0 -0.171312 -0.200070 0.259998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.649624 0.000000 3 Cl 5.671068 6.614934 0.000000 4 Cl 6.614934 5.367173 3.649624 0.000000 5 Br 3.763234 3.759060 3.763234 3.759060 0.000000 6 Br 3.763234 3.759060 3.763234 3.759060 3.571480 7 Al 4.910352 4.801342 2.090607 2.090411 2.494565 8 Al 2.090607 2.090411 4.910352 4.801342 2.494565 6 7 8 6 Br 0.000000 7 Al 2.494565 0.000000 8 Al 2.494565 3.480988 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.835534 -1.769271 2 17 0 0.000000 2.683586 1.877188 3 17 0 0.000000 -2.835534 -1.769271 4 17 0 0.000000 -2.683586 1.877188 5 35 0 1.785740 0.000000 -0.056728 6 35 0 -1.785740 0.000000 -0.056728 7 13 0 0.000000 -1.740494 0.011606 8 13 0 0.000000 1.740494 0.011606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5214339 0.2980982 0.2916588 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7343737985 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.16D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40625479 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000218342 -0.000259530 -0.000757843 2 17 -0.000163673 -0.000222105 0.000957880 3 17 0.000117851 0.000162019 -0.000805739 4 17 0.000282711 0.000337612 0.000894285 5 35 0.000474758 -0.000364027 0.000128507 6 35 -0.000457376 0.000380894 0.000141959 7 13 -0.001068424 -0.001334593 -0.000129869 8 13 0.001032494 0.001299729 -0.000429180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334593 RMS 0.000645301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991918 RMS 0.000406276 Search for a local minimum. Step number 13 out of a maximum of 50 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 5 6 7 8 9 10 11 12 13 DE= -4.33D-05 DEPred=-2.66D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.4853D-01 4.1564D-01 Trust test= 1.63D+00 RLast= 1.39D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00200 0.05720 0.10419 0.13860 0.16757 Eigenvalues --- 0.16757 0.16771 0.16771 0.18672 0.19138 Eigenvalues --- 0.19704 0.29804 0.30026 0.30454 0.58252 Eigenvalues --- 0.87090 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.30670686D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09232 -1.60586 0.00000 0.82413 -0.31059 Iteration 1 RMS(Cart)= 0.03200367 RMS(Int)= 0.00032605 Iteration 2 RMS(Cart)= 0.00037843 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001936 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95067 0.00081 0.00189 0.00000 0.00189 3.95256 R2 3.95030 0.00099 0.00182 0.00011 0.00193 3.95223 R3 3.95067 0.00081 0.00189 0.00000 0.00189 3.95256 R4 3.95030 0.00099 0.00182 0.00011 0.00193 3.95223 R5 4.71405 -0.00059 0.00002 -0.00256 -0.00254 4.71151 R6 4.71405 -0.00059 0.00002 -0.00256 -0.00254 4.71151 R7 4.71405 -0.00059 0.00002 -0.00256 -0.00254 4.71151 R8 4.71405 -0.00059 0.00002 -0.00256 -0.00254 4.71151 A1 1.54440 -0.00036 0.00313 -0.00160 0.00147 1.54587 A2 1.54440 -0.00036 0.00313 -0.00160 0.00147 1.54587 A3 2.12224 0.00027 -0.00024 -0.00056 -0.00080 2.12144 A4 1.91997 -0.00017 0.00005 -0.00027 -0.00021 1.91976 A5 1.91997 -0.00017 0.00005 -0.00027 -0.00021 1.91976 A6 1.91689 -0.00014 0.00090 -0.00005 0.00086 1.91774 A7 1.91689 -0.00014 0.00090 -0.00005 0.00086 1.91774 A8 1.59569 0.00036 -0.00213 0.00184 -0.00034 1.59535 A9 2.12224 0.00027 -0.00024 -0.00056 -0.00080 2.12144 A10 1.91997 -0.00017 0.00005 -0.00027 -0.00021 1.91976 A11 1.91997 -0.00017 0.00005 -0.00027 -0.00021 1.91976 A12 1.91689 -0.00014 0.00090 -0.00005 0.00086 1.91774 A13 1.91689 -0.00014 0.00090 -0.00005 0.00086 1.91774 A14 1.59569 0.00036 -0.00213 0.00184 -0.00034 1.59535 D1 2.00812 -0.00013 -0.02404 -0.00392 -0.02796 1.98015 D2 -1.89468 -0.00004 -0.02352 -0.00499 -0.02850 -1.92318 D3 0.05479 -0.00006 -0.02325 -0.00432 -0.02757 0.02723 D4 -2.00812 0.00013 0.02404 0.00392 0.02796 -1.98015 D5 1.89468 0.00004 0.02352 0.00499 0.02850 1.92318 D6 -0.05479 0.00006 0.02325 0.00432 0.02757 -0.02723 D7 -2.00812 0.00013 0.02404 0.00392 0.02796 -1.98015 D8 1.89468 0.00004 0.02352 0.00499 0.02850 1.92318 D9 -0.05479 0.00006 0.02325 0.00432 0.02757 -0.02723 D10 2.00812 -0.00013 -0.02404 -0.00392 -0.02796 1.98015 D11 -1.89468 -0.00004 -0.02352 -0.00499 -0.02850 -1.92318 D12 0.05479 -0.00006 -0.02325 -0.00432 -0.02757 0.02723 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.068297 0.001800 NO RMS Displacement 0.032015 0.001200 NO Predicted change in Energy=-6.998724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.944826 -1.137271 -1.440647 2 17 0 -0.663428 -0.850677 2.187756 3 17 0 2.533469 3.224131 -1.936190 4 17 0 2.719341 3.390946 1.705824 5 35 0 -0.486338 2.267318 0.094179 6 35 0 2.301531 0.039372 0.053945 7 13 0 1.990960 2.511149 -0.046176 8 13 0 -0.171424 -0.200244 0.261892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.650566 0.000000 3 Cl 5.600529 6.620509 0.000000 4 Cl 6.620509 5.446719 3.650566 0.000000 5 Br 3.762595 3.759829 3.762595 3.759829 0.000000 6 Br 3.762595 3.759829 3.762595 3.759829 3.568974 7 Al 4.886139 4.830953 2.091605 2.091431 2.493223 8 Al 2.091605 2.091431 4.886139 4.830953 2.493223 6 7 8 6 Br 0.000000 7 Al 2.493223 0.000000 8 Al 2.493223 3.481733 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.800264 -1.797861 2 17 0 0.000000 2.723360 1.851896 3 17 0 0.000000 -2.800264 -1.797861 4 17 0 0.000000 -2.723360 1.851896 5 35 0 1.784487 0.000000 -0.028327 6 35 0 -1.784487 0.000000 -0.028327 7 13 0 0.000000 -1.740867 0.005604 8 13 0 0.000000 1.740867 0.005604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5217330 0.2978594 0.2915743 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.4656297436 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40628290 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000101695 -0.000117797 -0.000523595 2 17 -0.000080133 -0.000111830 0.000640013 3 17 0.000033157 0.000051293 -0.000542807 4 17 0.000160200 0.000189522 0.000605774 5 35 0.000244705 -0.000190492 0.000041056 6 35 -0.000238979 0.000196048 0.000048036 7 13 -0.000769906 -0.000962931 -0.000025782 8 13 0.000752651 0.000946188 -0.000242696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962931 RMS 0.000442100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642977 RMS 0.000319295 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -2.81D-05 DEPred=-7.00D-06 R= 4.02D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 8.4853D-01 2.9186D-01 Trust test= 4.02D+00 RLast= 9.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00152 0.05832 0.09288 0.13860 0.16758 Eigenvalues --- 0.16758 0.16767 0.16767 0.18705 0.19137 Eigenvalues --- 0.20539 0.29806 0.30027 0.30062 0.30458 Eigenvalues --- 0.87022 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.47344510D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05769 1.73006 -6.98934 5.48204 -1.28045 Iteration 1 RMS(Cart)= 0.04063177 RMS(Int)= 0.00063314 Iteration 2 RMS(Cart)= 0.00061047 RMS(Int)= 0.00036058 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00036058 ClnCor: largest displacement from symmetrization is 7.40D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95256 0.00052 0.00320 0.00006 0.00326 3.95582 R2 3.95223 0.00064 0.00373 -0.00004 0.00369 3.95592 R3 3.95256 0.00052 0.00320 0.00006 0.00326 3.95582 R4 3.95223 0.00064 0.00373 -0.00004 0.00369 3.95592 R5 4.71151 -0.00043 -0.00716 0.00011 -0.00705 4.70446 R6 4.71151 -0.00043 -0.00716 0.00011 -0.00705 4.70446 R7 4.71151 -0.00043 -0.00716 0.00011 -0.00705 4.70446 R8 4.71151 -0.00043 -0.00716 0.00011 -0.00705 4.70446 A1 1.54587 -0.00047 -0.00651 0.00003 -0.00537 1.54050 A2 1.54587 -0.00047 -0.00651 0.00003 -0.00537 1.54050 A3 2.12144 0.00029 0.00381 0.00017 0.00399 2.12543 A4 1.91976 -0.00021 -0.00305 -0.00017 -0.00340 1.91636 A5 1.91976 -0.00021 -0.00305 -0.00017 -0.00340 1.91636 A6 1.91774 -0.00016 -0.00120 0.00007 -0.00131 1.91643 A7 1.91774 -0.00016 -0.00120 0.00007 -0.00131 1.91643 A8 1.59535 0.00047 0.00489 -0.00003 0.00572 1.60107 A9 2.12144 0.00029 0.00381 0.00017 0.00399 2.12543 A10 1.91976 -0.00021 -0.00305 -0.00017 -0.00340 1.91636 A11 1.91976 -0.00021 -0.00305 -0.00017 -0.00340 1.91636 A12 1.91774 -0.00016 -0.00120 0.00007 -0.00131 1.91643 A13 1.91774 -0.00016 -0.00120 0.00007 -0.00131 1.91643 A14 1.59535 0.00047 0.00489 -0.00003 0.00572 1.60107 D1 1.98015 -0.00009 -0.03576 -0.00026 -0.03586 1.94429 D2 -1.92318 -0.00001 -0.03427 -0.00011 -0.03455 -1.95773 D3 0.02723 -0.00002 -0.03387 -0.00004 -0.03390 -0.00668 D4 -1.98015 0.00009 0.03576 0.00026 0.03586 -1.94429 D5 1.92318 0.00001 0.03427 0.00011 0.03455 1.95773 D6 -0.02723 0.00002 0.03387 0.00004 0.03390 0.00668 D7 -1.98015 0.00009 0.03576 0.00026 0.03586 -1.94429 D8 1.92318 0.00001 0.03427 0.00011 0.03455 1.95773 D9 -0.02723 0.00002 0.03387 0.00004 0.03390 0.00668 D10 1.98015 -0.00009 -0.03576 -0.00026 -0.03586 1.94429 D11 -1.92318 -0.00001 -0.03427 -0.00011 -0.03455 -1.95773 D12 0.02723 -0.00002 -0.03387 -0.00004 -0.03390 -0.00668 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.087520 0.001800 NO RMS Displacement 0.040767 0.001200 NO Predicted change in Energy=-5.072046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.911041 -1.094404 -1.473350 2 17 0 -0.687909 -0.881016 2.171447 3 17 0 2.496132 3.177818 -1.958759 4 17 0 2.741301 3.418839 1.682898 5 35 0 -0.485260 2.271536 0.138867 6 35 0 2.306194 0.040725 0.098582 7 13 0 1.986532 2.505550 -0.042930 8 13 0 -0.166663 -0.194322 0.263829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657850 0.000000 3 Cl 5.486011 6.608393 0.000000 4 Cl 6.608393 5.521495 3.657850 0.000000 5 Br 3.756339 3.756465 3.756339 3.756465 0.000000 6 Br 3.756339 3.756465 3.756339 3.756465 3.573563 7 Al 4.837530 4.850251 2.093331 2.093384 2.489492 8 Al 2.093331 2.093384 4.837530 4.850251 2.489492 6 7 8 6 Br 0.000000 7 Al 2.489492 0.000000 8 Al 2.489492 3.466938 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.743006 -1.835324 2 17 0 0.000000 2.760748 1.822483 3 17 0 0.000000 -2.743006 -1.835324 4 17 0 0.000000 -2.760748 1.822483 5 35 0 1.786782 0.000000 0.006798 6 35 0 -1.786782 0.000000 0.006798 7 13 0 0.000000 -1.733469 -0.001510 8 13 0 0.000000 1.733469 -0.001510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200505 0.2991651 0.2929181 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0526507473 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822348. 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) = -2352.40630756 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000018387 -0.000022558 -0.000024920 2 17 -0.000008916 -0.000011293 0.000007562 3 17 0.000014879 0.000019154 -0.000029659 4 17 0.000009717 0.000012071 0.000004908 5 35 0.000026330 -0.000023730 -0.000024041 6 35 -0.000029368 0.000020782 -0.000023237 7 13 -0.000033502 -0.000042822 0.000049876 8 13 0.000039247 0.000048397 0.000039511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049876 RMS 0.000027402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036918 RMS 0.000015870 Search for a local minimum. Step number 15 out of a maximum of 50 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 8 9 10 11 12 13 14 15 DE= -2.47D-05 DEPred=-5.07D-06 R= 4.86D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6707D-01 Trust test= 4.86D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00184 0.06338 0.07896 0.13828 0.14515 Eigenvalues --- 0.16811 0.16811 0.16812 0.16812 0.18712 Eigenvalues --- 0.19122 0.22941 0.29801 0.30031 0.30459 Eigenvalues --- 0.87013 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.20053529D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80032 0.69706 -0.88269 0.47913 -0.09381 Iteration 1 RMS(Cart)= 0.00650390 RMS(Int)= 0.00006476 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00006334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006334 ClnCor: largest displacement from symmetrization is 1.54D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95582 0.00004 0.00021 -0.00006 0.00015 3.95598 R2 3.95592 0.00001 0.00028 -0.00008 0.00021 3.95613 R3 3.95582 0.00004 0.00021 -0.00006 0.00015 3.95598 R4 3.95592 0.00001 0.00028 -0.00008 0.00021 3.95613 R5 4.70446 -0.00002 0.00007 -0.00029 -0.00022 4.70424 R6 4.70446 -0.00002 0.00007 -0.00029 -0.00022 4.70424 R7 4.70446 -0.00002 0.00007 -0.00029 -0.00022 4.70424 R8 4.70446 -0.00002 0.00007 -0.00029 -0.00022 4.70424 A1 1.54050 0.00001 -0.00009 -0.00003 0.00007 1.54057 A2 1.54050 0.00001 -0.00009 -0.00003 0.00007 1.54057 A3 2.12543 -0.00002 -0.00005 -0.00023 -0.00028 2.12515 A4 1.91636 0.00000 0.00019 0.00003 0.00019 1.91656 A5 1.91636 0.00000 0.00019 0.00003 0.00019 1.91656 A6 1.91643 0.00002 -0.00007 0.00011 0.00001 1.91643 A7 1.91643 0.00002 -0.00007 0.00011 0.00001 1.91643 A8 1.60107 -0.00001 -0.00024 0.00003 -0.00005 1.60102 A9 2.12543 -0.00002 -0.00005 -0.00023 -0.00028 2.12515 A10 1.91636 0.00000 0.00019 0.00003 0.00019 1.91656 A11 1.91636 0.00000 0.00019 0.00003 0.00019 1.91656 A12 1.91643 0.00002 -0.00007 0.00011 0.00001 1.91643 A13 1.91643 0.00002 -0.00007 0.00011 0.00001 1.91643 A14 1.60107 -0.00001 -0.00024 0.00003 -0.00005 1.60102 D1 1.94429 0.00001 0.00556 0.00026 0.00584 1.95013 D2 -1.95773 0.00000 0.00559 0.00006 0.00563 -1.95210 D3 -0.00668 0.00002 0.00541 0.00021 0.00562 -0.00106 D4 -1.94429 -0.00001 -0.00556 -0.00026 -0.00584 -1.95013 D5 1.95773 0.00000 -0.00559 -0.00006 -0.00563 1.95210 D6 0.00668 -0.00002 -0.00541 -0.00021 -0.00562 0.00106 D7 -1.94429 -0.00001 -0.00556 -0.00026 -0.00584 -1.95013 D8 1.95773 0.00000 -0.00559 -0.00006 -0.00563 1.95210 D9 0.00668 -0.00002 -0.00541 -0.00021 -0.00562 0.00106 D10 1.94429 0.00001 0.00556 0.00026 0.00584 1.95013 D11 -1.95773 0.00000 0.00559 0.00006 0.00563 -1.95210 D12 -0.00668 0.00002 0.00541 0.00021 0.00562 -0.00106 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013883 0.001800 NO RMS Displacement 0.006504 0.001200 NO Predicted change in Energy=-2.989502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.915715 -1.100336 -1.468746 2 17 0 -0.683106 -0.875063 2.174625 3 17 0 2.501307 3.184236 -1.955559 4 17 0 2.736989 3.413363 1.687374 5 35 0 -0.485634 2.270999 0.131521 6 35 0 2.305623 0.040345 0.091238 7 13 0 1.986497 2.505512 -0.043313 8 13 0 -0.166677 -0.194332 0.263443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657732 0.000000 3 Cl 5.501871 6.608844 0.000000 4 Cl 6.608844 5.506820 3.657732 0.000000 5 Br 3.756557 3.756458 3.756557 3.756458 0.000000 6 Br 3.756557 3.756458 3.756557 3.756458 3.573311 7 Al 4.843225 4.845030 2.093413 2.093492 2.489376 8 Al 2.093413 2.093492 4.843225 4.845030 2.489376 6 7 8 6 Br 0.000000 7 Al 2.489376 0.000000 8 Al 2.489376 3.466903 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.750936 -1.829806 2 17 0 0.000000 2.753410 1.827925 3 17 0 0.000000 -2.750936 -1.829806 4 17 0 0.000000 -2.753410 1.827925 5 35 0 1.786656 0.000000 0.001023 6 35 0 -1.786656 0.000000 0.001023 7 13 0 0.000000 -1.733451 -0.000296 8 13 0 0.000000 1.733451 -0.000296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201059 0.2991329 0.2928939 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0312057190 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37822348. 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) = -2352.40630796 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000002806 -0.000003417 -0.000005198 2 17 0.000001592 0.000002297 -0.000016898 3 17 0.000002093 0.000002725 -0.000005896 4 17 -0.000003715 -0.000004357 -0.000016142 5 35 0.000009496 -0.000008523 -0.000008360 6 35 -0.000010552 0.000007498 -0.000008071 7 13 -0.000001779 -0.000002782 0.000030813 8 13 0.000005671 0.000006559 0.000029751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030813 RMS 0.000011302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016566 RMS 0.000006276 Search for a local minimum. Step number 16 out of a maximum of 50 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 8 9 10 11 12 13 14 15 16 DE= -3.99D-07 DEPred=-2.99D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00140 0.06537 0.07291 0.13102 0.13827 Eigenvalues --- 0.16811 0.16811 0.16812 0.16812 0.18578 Eigenvalues --- 0.19122 0.23706 0.29800 0.30031 0.30459 Eigenvalues --- 0.86918 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.06778510D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41252 -0.37486 -0.13024 0.15135 -0.05877 Iteration 1 RMS(Cart)= 0.00147097 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001610 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95598 0.00001 0.00000 0.00000 -0.00001 3.95597 R2 3.95613 -0.00002 0.00000 -0.00003 -0.00003 3.95610 R3 3.95598 0.00001 0.00000 0.00000 -0.00001 3.95597 R4 3.95613 -0.00002 0.00000 -0.00003 -0.00003 3.95610 R5 4.70424 -0.00001 -0.00007 -0.00003 -0.00010 4.70414 R6 4.70424 -0.00001 -0.00007 -0.00003 -0.00010 4.70414 R7 4.70424 -0.00001 -0.00007 -0.00003 -0.00010 4.70414 R8 4.70424 -0.00001 -0.00007 -0.00003 -0.00010 4.70414 A1 1.54057 0.00000 0.00006 0.00003 0.00005 1.54062 A2 1.54057 0.00000 0.00006 0.00003 0.00005 1.54062 A3 2.12515 0.00000 -0.00013 0.00004 -0.00009 2.12507 A4 1.91656 0.00000 0.00005 -0.00003 0.00003 1.91659 A5 1.91656 0.00000 0.00005 -0.00003 0.00003 1.91659 A6 1.91643 0.00001 0.00002 0.00001 0.00004 1.91648 A7 1.91643 0.00001 0.00002 0.00001 0.00004 1.91648 A8 1.60102 0.00000 0.00002 -0.00003 -0.00005 1.60098 A9 2.12515 0.00000 -0.00013 0.00004 -0.00009 2.12507 A10 1.91656 0.00000 0.00005 -0.00003 0.00003 1.91659 A11 1.91656 0.00000 0.00005 -0.00003 0.00003 1.91659 A12 1.91643 0.00001 0.00002 0.00001 0.00004 1.91648 A13 1.91643 0.00001 0.00002 0.00001 0.00004 1.91648 A14 1.60102 0.00000 0.00002 -0.00003 -0.00005 1.60098 D1 1.95013 0.00000 0.00136 -0.00002 0.00133 1.95146 D2 -1.95210 0.00000 0.00124 0.00003 0.00128 -1.95082 D3 -0.00106 0.00001 0.00128 0.00003 0.00131 0.00025 D4 -1.95013 0.00000 -0.00136 0.00002 -0.00133 -1.95146 D5 1.95210 0.00000 -0.00124 -0.00003 -0.00128 1.95082 D6 0.00106 -0.00001 -0.00128 -0.00003 -0.00131 -0.00025 D7 -1.95013 0.00000 -0.00136 0.00002 -0.00133 -1.95146 D8 1.95210 0.00000 -0.00124 -0.00003 -0.00128 1.95082 D9 0.00106 -0.00001 -0.00128 -0.00003 -0.00131 -0.00025 D10 1.95013 0.00000 0.00136 -0.00002 0.00133 1.95146 D11 -1.95210 0.00000 0.00124 0.00003 0.00128 -1.95082 D12 -0.00106 0.00001 0.00128 0.00003 0.00131 0.00025 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003196 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-1.156125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.916765 -1.101669 -1.467658 2 17 0 -0.682040 -0.873742 2.175305 3 17 0 2.502477 3.185686 -1.954787 4 17 0 2.736030 3.412145 1.688343 5 35 0 -0.485682 2.270845 0.129829 6 35 0 2.305454 0.040288 0.089548 7 13 0 1.986495 2.505511 -0.043377 8 13 0 -0.166683 -0.194339 0.263380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657626 0.000000 3 Cl 5.505445 6.608915 0.000000 4 Cl 6.608915 5.503559 3.657626 0.000000 5 Br 3.756548 3.756455 3.756548 3.756455 0.000000 6 Br 3.756548 3.756455 3.756548 3.756455 3.573157 7 Al 4.844507 4.843861 2.093409 2.093476 2.489323 8 Al 2.093409 2.093476 4.844507 4.843861 2.489323 6 7 8 6 Br 0.000000 7 Al 2.489323 0.000000 8 Al 2.489323 3.466911 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752722 -1.828503 2 17 0 0.000000 2.751779 1.829123 3 17 0 0.000000 -2.752722 -1.828503 4 17 0 0.000000 -2.751779 1.829123 5 35 0 1.786578 0.000000 -0.000304 6 35 0 -1.786578 0.000000 -0.000304 7 13 0 0.000000 -1.733455 0.000009 8 13 0 0.000000 1.733455 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201437 0.2991270 0.2928910 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0336546941 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37822348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000002496 -0.000002980 -0.000007915 2 17 0.000001457 0.000001997 -0.000009627 3 17 0.000001442 0.000001958 -0.000008476 4 17 -0.000002657 -0.000003161 -0.000009041 5 35 -0.000000617 0.000000190 -0.000002654 6 35 0.000000275 -0.000000522 -0.000002667 7 13 0.000000964 0.000000841 0.000020237 8 13 0.000001631 0.000001678 0.000020142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020237 RMS 0.000007043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009799 RMS 0.000003579 Search for a local minimum. Step number 17 out of a maximum of 50 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 7 8 9 10 11 12 13 14 15 16 17 DE= -1.30D-08 DEPred=-1.16D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.54D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00144 0.05717 0.07330 0.11890 0.13827 Eigenvalues --- 0.16811 0.16811 0.16811 0.16811 0.17497 Eigenvalues --- 0.19122 0.22814 0.29800 0.30031 0.30459 Eigenvalues --- 0.85117 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.14688960D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16355 -0.22699 0.06438 0.00082 -0.00177 Iteration 1 RMS(Cart)= 0.00028973 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.88D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95597 0.00001 0.00000 0.00001 0.00001 3.95598 R2 3.95610 -0.00001 -0.00001 -0.00001 -0.00002 3.95608 R3 3.95597 0.00001 0.00000 0.00001 0.00001 3.95598 R4 3.95610 -0.00001 -0.00001 -0.00001 -0.00002 3.95608 R5 4.70414 0.00000 -0.00001 0.00001 0.00000 4.70413 R6 4.70414 0.00000 -0.00001 0.00001 0.00000 4.70413 R7 4.70414 0.00000 -0.00001 0.00001 0.00000 4.70413 R8 4.70414 0.00000 -0.00001 0.00001 0.00000 4.70413 A1 1.54062 0.00000 0.00000 -0.00001 -0.00001 1.54061 A2 1.54062 0.00000 0.00000 -0.00001 -0.00001 1.54061 A3 2.12507 0.00000 0.00001 -0.00001 0.00000 2.12506 A4 1.91659 0.00000 -0.00001 -0.00001 -0.00002 1.91656 A5 1.91659 0.00000 -0.00001 -0.00001 -0.00002 1.91656 A6 1.91648 0.00000 0.00001 0.00002 0.00002 1.91650 A7 1.91648 0.00000 0.00001 0.00002 0.00002 1.91650 A8 1.60098 0.00000 0.00000 0.00001 0.00001 1.60098 A9 2.12507 0.00000 0.00001 -0.00001 0.00000 2.12506 A10 1.91659 0.00000 -0.00001 -0.00001 -0.00002 1.91656 A11 1.91659 0.00000 -0.00001 -0.00001 -0.00002 1.91656 A12 1.91648 0.00000 0.00001 0.00002 0.00002 1.91650 A13 1.91648 0.00000 0.00001 0.00002 0.00002 1.91650 A14 1.60098 0.00000 0.00000 0.00001 0.00001 1.60098 D1 1.95146 0.00000 -0.00024 -0.00001 -0.00025 1.95122 D2 -1.95082 0.00000 -0.00023 -0.00002 -0.00025 -1.95107 D3 0.00025 0.00000 -0.00022 0.00000 -0.00022 0.00003 D4 -1.95146 0.00000 0.00024 0.00001 0.00025 -1.95122 D5 1.95082 0.00000 0.00023 0.00002 0.00025 1.95107 D6 -0.00025 0.00000 0.00022 0.00000 0.00022 -0.00003 D7 -1.95146 0.00000 0.00024 0.00001 0.00025 -1.95122 D8 1.95082 0.00000 0.00023 0.00002 0.00025 1.95107 D9 -0.00025 0.00000 0.00022 0.00000 0.00022 -0.00003 D10 1.95146 0.00000 -0.00024 -0.00001 -0.00025 1.95122 D11 -1.95082 0.00000 -0.00023 -0.00002 -0.00025 -1.95107 D12 0.00025 0.00000 -0.00022 0.00000 -0.00022 0.00003 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-8.499644D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0935 -DE/DX = 0.0 ! ! R3 R(3,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(4,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(5,7) 2.4893 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4893 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(7,5,8) 88.2708 -DE/DX = 0.0 ! ! A2 A(7,6,8) 88.2708 -DE/DX = 0.0 ! ! A3 A(3,7,4) 121.7574 -DE/DX = 0.0 ! ! A4 A(3,7,5) 109.8124 -DE/DX = 0.0 ! ! A5 A(3,7,6) 109.8124 -DE/DX = 0.0 ! ! A6 A(4,7,5) 109.806 -DE/DX = 0.0 ! ! A7 A(4,7,6) 109.806 -DE/DX = 0.0 ! ! A8 A(5,7,6) 91.7292 -DE/DX = 0.0 ! ! A9 A(1,8,2) 121.7574 -DE/DX = 0.0 ! ! A10 A(1,8,5) 109.8124 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.8124 -DE/DX = 0.0 ! ! A12 A(2,8,5) 109.806 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.806 -DE/DX = 0.0 ! ! A14 A(5,8,6) 91.7292 -DE/DX = 0.0 ! ! D1 D(8,5,7,3) 111.8107 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) -111.7738 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0144 -DE/DX = 0.0 ! ! D4 D(7,5,8,1) -111.8107 -DE/DX = 0.0 ! ! D5 D(7,5,8,2) 111.7738 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) -0.0144 -DE/DX = 0.0 ! ! D7 D(8,6,7,3) -111.8107 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) 111.7738 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) -0.0144 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) 111.8107 -DE/DX = 0.0 ! ! D11 D(7,6,8,2) -111.7738 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.916765 -1.101669 -1.467658 2 17 0 -0.682040 -0.873742 2.175305 3 17 0 2.502477 3.185686 -1.954787 4 17 0 2.736030 3.412145 1.688343 5 35 0 -0.485682 2.270845 0.129829 6 35 0 2.305454 0.040288 0.089548 7 13 0 1.986495 2.505511 -0.043377 8 13 0 -0.166683 -0.194339 0.263380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657626 0.000000 3 Cl 5.505445 6.608915 0.000000 4 Cl 6.608915 5.503559 3.657626 0.000000 5 Br 3.756548 3.756455 3.756548 3.756455 0.000000 6 Br 3.756548 3.756455 3.756548 3.756455 3.573157 7 Al 4.844507 4.843861 2.093409 2.093476 2.489323 8 Al 2.093409 2.093476 4.844507 4.843861 2.489323 6 7 8 6 Br 0.000000 7 Al 2.489323 0.000000 8 Al 2.489323 3.466911 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752722 -1.828503 2 17 0 0.000000 2.751779 1.829123 3 17 0 0.000000 -2.752722 -1.828503 4 17 0 0.000000 -2.751779 1.829123 5 35 0 1.786578 0.000000 -0.000304 6 35 0 -1.786578 0.000000 -0.000304 7 13 0 0.000000 -1.733455 0.000009 8 13 0 0.000000 1.733455 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201437 0.2991270 0.2928910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53736-101.53734-101.53734-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22587 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27697 19.05612 19.81317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828039 -0.017301 0.000047 -0.000001 -0.017816 -0.017816 2 Cl -0.017301 16.828125 -0.000001 0.000048 -0.017822 -0.017822 3 Cl 0.000047 -0.000001 16.828039 -0.017301 -0.017816 -0.017816 4 Cl -0.000001 0.000048 -0.017301 16.828125 -0.017822 -0.017822 5 Br -0.017816 -0.017822 -0.017816 -0.017822 6.815833 -0.047327 6 Br -0.017816 -0.017822 -0.017816 -0.017822 -0.047327 6.815833 7 Al -0.004219 -0.004221 0.412340 0.412319 0.213347 0.213347 8 Al 0.412340 0.412319 -0.004219 -0.004221 0.213347 0.213347 7 8 1 Cl -0.004219 0.412340 2 Cl -0.004221 0.412319 3 Cl 0.412340 -0.004219 4 Cl 0.412319 -0.004221 5 Br 0.213347 0.213347 6 Br 0.213347 0.213347 7 Al 11.303496 -0.036926 8 Al -0.036926 11.303496 Mulliken charges: 1 1 Cl -0.183272 2 Cl -0.183324 3 Cl -0.183272 4 Cl -0.183324 5 Br -0.123922 6 Br -0.123922 7 Al 0.490518 8 Al 0.490518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183272 2 Cl -0.183324 3 Cl -0.183272 4 Cl -0.183324 5 Br -0.123922 6 Br -0.123922 7 Al 0.490518 8 Al 0.490518 Electronic spatial extent (au): = 3338.5301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0016 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1857 YY= -115.7040 ZZ= -114.1684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1670 YY= -4.3513 ZZ= -2.8157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0280 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0071 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5503 YYYY= -2991.2174 ZZZZ= -1154.9871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.3114 XXZZ= -317.4690 YYZZ= -710.1833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500336546941D+02 E-N=-7.084742445567D+03 KE= 2.329846333087D+03 Symmetry A1 KE= 1.052668408568D+03 Symmetry A2 KE= 1.121264306742D+02 Symmetry B1 KE= 1.143786944384D+02 Symmetry B2 KE= 1.050672799406D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014\ 0\\# b3lyp/gen opt(maxcycle=50) geom=connectivity gfinput pseudo=read\ \Al2Br2Cl4_CN_1\\0,1\Cl,-0.9167647346,-1.1016694461,-1.4676579007\Cl,- 0.6820404639,-0.8737418289,2.1753049927\Cl,2.5024768398,3.1856859254,- 1.9547869157\Cl,2.7360295288,3.412144507,1.6883428895\Br,-0.4856822183 ,2.2708452389,0.129829287\Br,2.3054541454,0.0402880153,0.0895483786\Al ,1.9864952926,2.5055114117,-0.0433773057\Al,-0.166683225,-0.1943392079 ,0.2633795313\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.406308\RMS D=3.833e-09\RMSF=7.043e-06\Dipole=-0.0000395,-0.0000383,-0.000614\Quad rupole=1.9949022,0.1064796,-2.1013818,-4.1712977,-0.0026175,0.1308978\ PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\\@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 6 minutes 26.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:21:21 2014.