Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88963/Gau-4273.inp" -scrdir="/home/scan-user-1/run/88963/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4274. 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.6626697.cx1b/rwf ----------------------------------------------------------------- # opt=maxcycle=50 b3lyp/gen 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 2.40997 3.05965 -1.3854 Al 1.71198 2.16198 -0.04204 Al 0.10302 0.14452 0.18718 Cl 1.98493 0.27291 -0.11289 Cl 2.48518 3.09549 1.84166 Cl -0.19174 2.01242 -0.08147 Br -0.45099 -0.58856 2.39349 Br -1.05997 -1.28324 -1.33631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(2,4) 1.91 estimate D2E/DX2 ! ! R3 R(2,5) 2.24 estimate D2E/DX2 ! ! R4 R(2,6) 1.91 estimate D2E/DX2 ! ! R5 R(3,4) 1.91 estimate D2E/DX2 ! ! R6 R(3,6) 1.91 estimate D2E/DX2 ! ! R7 R(3,7) 2.39 estimate D2E/DX2 ! ! R8 R(3,8) 2.39 estimate D2E/DX2 ! ! A1 A(1,2,4) 114.8006 estimate D2E/DX2 ! ! A2 A(1,2,5) 107.0029 estimate D2E/DX2 ! ! A3 A(1,2,6) 114.8006 estimate D2E/DX2 ! ! A4 A(4,2,5) 113.2061 estimate D2E/DX2 ! ! A5 A(4,2,6) 93.6819 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.2061 estimate D2E/DX2 ! ! A7 A(4,3,6) 93.6819 estimate D2E/DX2 ! ! A8 A(4,3,7) 113.2061 estimate D2E/DX2 ! ! A9 A(4,3,8) 114.8006 estimate D2E/DX2 ! ! A10 A(6,3,7) 113.2061 estimate D2E/DX2 ! ! A11 A(6,3,8) 114.8006 estimate D2E/DX2 ! ! A12 A(7,3,8) 107.0029 estimate D2E/DX2 ! ! A13 A(2,4,3) 85.4033 estimate D2E/DX2 ! ! A14 A(2,6,3) 85.4033 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -129.7474 estimate D2E/DX2 ! ! D2 D(5,2,4,3) 106.9821 estimate D2E/DX2 ! ! D3 D(6,2,4,3) -10.2246 estimate D2E/DX2 ! ! D4 D(1,2,6,3) 129.7474 estimate D2E/DX2 ! ! D5 D(4,2,6,3) 10.2246 estimate D2E/DX2 ! ! D6 D(5,2,6,3) -106.9821 estimate D2E/DX2 ! ! D7 D(6,3,4,2) 10.2246 estimate D2E/DX2 ! ! D8 D(7,3,4,2) -106.9821 estimate D2E/DX2 ! ! D9 D(8,3,4,2) 129.7474 estimate D2E/DX2 ! ! D10 D(4,3,6,2) -10.2246 estimate D2E/DX2 ! ! D11 D(7,3,6,2) 106.9821 estimate D2E/DX2 ! ! D12 D(8,3,6,2) -129.7474 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 2.409969 3.059647 -1.385400 2 13 0 1.711982 2.161984 -0.042040 3 13 0 0.103019 0.144520 0.187184 4 17 0 1.984925 0.272915 -0.112886 5 17 0 2.485182 3.095486 1.841663 6 17 0 -0.191744 2.012416 -0.081473 7 35 0 -0.450987 -0.588560 2.393487 8 35 0 -1.059973 -1.283241 -1.336315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.760000 0.000000 3 Al 4.036460 2.590651 0.000000 4 Cl 3.092867 1.910000 1.910000 0.000000 5 Cl 3.228138 2.240000 4.137657 3.469499 0.000000 6 Cl 3.092867 1.910000 1.910000 2.786529 3.469499 7 Br 5.981176 4.263299 2.390000 3.599682 4.743184 8 Br 5.559099 4.607436 2.390000 3.631777 6.468456 6 7 8 6 Cl 0.000000 7 Br 3.599682 0.000000 8 Br 3.631777 3.842508 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.944345 -3.344867 0.000000 2 13 0 -0.119400 -1.942710 0.000000 3 13 0 0.218549 0.625804 0.000000 4 17 0 0.218549 -0.680685 -1.393264 5 17 0 -2.221857 -2.715547 0.000000 6 17 0 0.218549 -0.680685 1.393264 7 35 0 -1.735053 2.002590 0.000000 8 35 0 2.106428 2.091414 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5682390 0.3096593 0.2246227 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 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 927.9672571129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4404. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.02D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.17535867 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.62614-101.62613-101.54208-101.50352 -56.15020 Alpha occ. eigenvalues -- -56.11994 -9.57527 -9.57523 -9.48642 -9.43574 Alpha occ. eigenvalues -- -7.33168 -7.33167 -7.33129 -7.33128 -7.32803 Alpha occ. eigenvalues -- -7.32799 -7.24454 -7.24085 -7.24041 -7.19529 Alpha occ. eigenvalues -- -7.19106 -7.19066 -4.25357 -4.23667 -2.80766 Alpha occ. eigenvalues -- -2.80698 -2.80314 -2.79166 -2.78908 -2.78540 Alpha occ. eigenvalues -- -1.03040 -0.97130 -0.88926 -0.79408 -0.76232 Alpha occ. eigenvalues -- -0.75022 -0.59575 -0.58648 -0.54819 -0.51874 Alpha occ. eigenvalues -- -0.47739 -0.46249 -0.45347 -0.40303 -0.39259 Alpha occ. eigenvalues -- -0.38835 -0.36029 -0.34582 -0.31783 -0.31475 Alpha occ. eigenvalues -- -0.31137 -0.30954 -0.29888 -0.28934 Alpha virt. eigenvalues -- -0.04036 -0.00397 0.00277 0.01245 0.02475 Alpha virt. eigenvalues -- 0.03684 0.04252 0.06063 0.09488 0.10625 Alpha virt. eigenvalues -- 0.12613 0.13109 0.13590 0.15508 0.19864 Alpha virt. eigenvalues -- 0.20314 0.26656 0.26776 0.27354 0.27805 Alpha virt. eigenvalues -- 0.29346 0.31914 0.35197 0.36644 0.37044 Alpha virt. eigenvalues -- 0.39094 0.41947 0.44749 0.46211 0.46563 Alpha virt. eigenvalues -- 0.48965 0.49166 0.52644 0.55389 0.56604 Alpha virt. eigenvalues -- 0.57167 0.58290 0.60341 0.61254 0.61825 Alpha virt. eigenvalues -- 0.63471 0.64156 0.66578 0.68248 0.69407 Alpha virt. eigenvalues -- 0.71529 0.74731 0.78281 0.79259 0.81198 Alpha virt. eigenvalues -- 0.83065 0.86102 0.86152 0.87587 0.89719 Alpha virt. eigenvalues -- 0.89757 0.92215 0.97938 0.99647 1.03420 Alpha virt. eigenvalues -- 1.10695 1.14204 1.15280 1.24327 1.24591 Alpha virt. eigenvalues -- 1.28747 1.38909 1.49618 19.26066 19.35892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.507798 0.553761 -0.007692 -0.039219 -0.047858 -0.039219 2 Al 0.553761 11.805782 -0.206006 0.284281 0.403119 0.284281 3 Al -0.007692 -0.206006 11.793081 0.258660 -0.013963 0.258660 4 Cl -0.039219 0.284281 0.258660 16.284020 -0.020203 -0.083986 5 Cl -0.047858 0.403119 -0.013963 -0.020203 17.000473 -0.020203 6 Cl -0.039219 0.284281 0.258660 -0.083986 -0.020203 16.284020 7 Br -0.000019 -0.012255 0.433859 -0.021679 -0.000355 -0.021679 8 Br 0.000039 -0.017616 0.442340 -0.021234 -0.000009 -0.021234 7 8 1 Cl -0.000019 0.000039 2 Al -0.012255 -0.017616 3 Al 0.433859 0.442340 4 Cl -0.021679 -0.021234 5 Cl -0.000355 -0.000009 6 Cl -0.021679 -0.021234 7 Br 6.868586 -0.027543 8 Br -0.027543 6.862188 Mulliken charges: 1 1 Cl 0.072410 2 Al -0.095348 3 Al 0.041062 4 Cl 0.359361 5 Cl -0.301001 6 Cl 0.359361 7 Br -0.218914 8 Br -0.216931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.072410 2 Al -0.095348 3 Al 0.041062 4 Cl 0.359361 5 Cl -0.301001 6 Cl 0.359361 7 Br -0.218914 8 Br -0.216931 Electronic spatial extent (au): = 2619.3605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7891 Y= -2.1346 Z= 0.0000 Tot= 3.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5803 YY= -120.4499 ZZ= -96.7111 XY= -7.7261 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9999 YY= -8.8694 ZZ= 14.8693 XY= -7.7261 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.7525 YYY= 138.4746 ZZZ= 0.0000 XYY= 21.6180 XXY= 47.4363 XXZ= 0.0000 XZZ= 7.3532 YZZ= 36.8051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1336.5283 YYYY= -2793.4549 ZZZZ= -382.6292 XXXY= -205.4350 XXXZ= 0.0000 YYYX= -222.6692 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -716.6440 XXZZ= -287.8165 YYZZ= -505.6085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.5710 N-N= 9.279672571129D+02 E-N=-7.439857758876D+03 KE= 2.332619999372D+03 Symmetry A' KE= 1.737300717051D+03 Symmetry A" KE= 5.953192823209D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4404. 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 0.095200268 0.122606818 -0.192763796 2 13 0.051331457 0.060573425 0.202595486 3 13 -0.139305606 -0.175210839 0.049573802 4 17 0.162990991 -0.141887371 -0.021034626 5 17 -0.012642924 -0.015562101 -0.014299004 6 17 -0.174664162 0.127952228 -0.016161753 7 35 0.006141027 0.007959708 -0.015246704 8 35 0.010948951 0.013568132 0.007336594 ------------------------------------------------------------------- Cartesian Forces: Max 0.202595486 RMS 0.103429474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.247413853 RMS 0.067092077 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 --- 0.05324 0.08882 0.08882 0.11599 0.16471 Eigenvalues --- 0.16901 0.16902 0.17088 0.17108 0.17110 Eigenvalues --- 0.17166 0.17806 0.25000 0.42611 0.44650 Eigenvalues --- 0.47154 0.47350 0.87115 RFO step: Lambda=-1.97268474D-01 EMin= 5.32379541D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.04862146 RMS(Int)= 0.00017670 Iteration 2 RMS(Cart)= 0.00019974 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005129 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.24741 0.00000 0.13405 0.13405 3.45996 R2 3.60938 0.15394 0.00000 0.13316 0.13320 3.74257 R3 4.23299 -0.02287 0.00000 -0.03595 -0.03595 4.19703 R4 3.60938 0.15394 0.00000 0.13316 0.13320 3.74257 R5 3.60938 0.14560 0.00000 0.12534 0.12530 3.73468 R6 3.60938 0.14560 0.00000 0.12534 0.12530 3.73468 R7 4.51645 -0.01795 0.00000 -0.03631 -0.03631 4.48013 R8 4.51645 -0.01810 0.00000 -0.03663 -0.03663 4.47981 A1 2.00365 0.00166 0.00000 0.00264 0.00262 2.00627 A2 1.86755 0.01373 0.00000 0.02158 0.02161 1.88916 A3 2.00365 0.00166 0.00000 0.00264 0.00262 2.00627 A4 1.97582 -0.00771 0.00000 -0.01275 -0.01288 1.96294 A5 1.63506 -0.00486 0.00000 -0.00642 -0.00640 1.62866 A6 1.97582 -0.00771 0.00000 -0.01275 -0.01288 1.96294 A7 1.63506 0.00006 0.00000 -0.00180 -0.00191 1.63315 A8 1.97582 -0.00350 0.00000 -0.00450 -0.00448 1.97134 A9 2.00365 -0.00221 0.00000 -0.00341 -0.00341 2.00024 A10 1.97582 -0.00350 0.00000 -0.00450 -0.00448 1.97134 A11 2.00365 -0.00221 0.00000 -0.00341 -0.00341 2.00024 A12 1.86755 0.00941 0.00000 0.01456 0.01456 1.88211 A13 1.49057 0.00315 0.00000 0.00549 0.00550 1.49607 A14 1.49057 0.00315 0.00000 0.00549 0.00550 1.49607 D1 -2.26452 0.00471 0.00000 0.00764 0.00762 -2.25690 D2 1.86719 -0.00903 0.00000 -0.01347 -0.01336 1.85383 D3 -0.17845 0.00443 0.00000 0.00793 0.00788 -0.17058 D4 2.26452 -0.00471 0.00000 -0.00764 -0.00762 2.25690 D5 0.17845 -0.00443 0.00000 -0.00793 -0.00788 0.17058 D6 -1.86719 0.00903 0.00000 0.01347 0.01336 -1.85383 D7 0.17845 -0.00395 0.00000 -0.00749 -0.00747 0.17099 D8 -1.86719 0.00098 0.00000 -0.00017 -0.00016 -1.86735 D9 2.26452 -0.00720 0.00000 -0.01359 -0.01359 2.25093 D10 -0.17845 0.00395 0.00000 0.00749 0.00747 -0.17099 D11 1.86719 -0.00098 0.00000 0.00017 0.00016 1.86735 D12 -2.26452 0.00720 0.00000 0.01359 0.01359 -2.25093 Item Value Threshold Converged? Maximum Force 0.247414 0.000450 NO RMS Force 0.067092 0.000300 NO Maximum Displacement 0.122814 0.001800 NO RMS Displacement 0.048671 0.001200 NO Predicted change in Energy=-9.012221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.461068 3.124637 -1.443502 2 13 0 1.740216 2.197259 -0.038987 3 13 0 0.068938 0.101585 0.203179 4 17 0 2.016805 0.237200 -0.102131 5 17 0 2.488663 3.099740 1.847302 6 17 0 -0.233411 2.035476 -0.069657 7 35 0 -0.475207 -0.618900 2.395306 8 35 0 -1.074699 -1.301831 -1.327290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.830934 0.000000 3 Al 4.191979 2.691405 0.000000 4 Cl 3.214644 1.980484 1.976307 0.000000 5 Cl 3.291013 2.220975 4.188930 3.495292 0.000000 6 Cl 3.214644 1.980484 1.976307 2.880681 3.495292 7 Br 6.113283 4.331817 2.370783 3.630457 4.786764 8 Br 5.666461 4.671948 2.370615 3.664291 6.492257 6 7 8 6 Cl 0.000000 7 Br 3.630457 0.000000 8 Br 3.664291 3.831906 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.996560 -3.440741 0.000000 2 13 0 -0.124710 -1.993305 0.000000 3 13 0 0.211336 0.677039 0.000000 4 17 0 0.211336 -0.676183 -1.440340 5 17 0 -2.218002 -2.735504 0.000000 6 17 0 0.211336 -0.676183 1.440340 7 35 0 -1.737508 2.027083 0.000000 8 35 0 2.093306 2.118569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5589157 0.2999404 0.2198292 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 906.3852567594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.58D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001912 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.27112936 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0088 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4359. 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 0.061220230 0.078953306 -0.129985426 2 13 0.043063670 0.051333076 0.141389517 3 13 -0.102105169 -0.128419009 0.036158876 4 17 0.113209047 -0.096379524 -0.014706645 5 17 -0.011461619 -0.014079681 -0.014533347 6 17 -0.119200805 0.089352519 -0.011352620 7 35 0.005623420 0.007268372 -0.012829779 8 35 0.009651226 0.011970941 0.005859423 ------------------------------------------------------------------- Cartesian Forces: Max 0.141389517 RMS 0.072251447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163799486 RMS 0.045948597 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= -9.58D-02 DEPred=-9.01D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0536D-01 Trust test= 1.06D+00 RLast= 3.02D-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)= 0.07393397 RMS(Int)= 0.02328064 Iteration 2 RMS(Cart)= 0.02509388 RMS(Int)= 0.00029597 Iteration 3 RMS(Cart)= 0.00001562 RMS(Int)= 0.00029580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029580 ClnCor: largest displacement from symmetrization is 7.94D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45996 0.16380 0.26809 0.00000 0.26809 3.72805 R2 3.74257 0.10588 0.26639 0.00000 0.26658 4.00916 R3 4.19703 -0.02192 -0.07190 0.00000 -0.07190 4.12513 R4 3.74257 0.10588 0.26639 0.00000 0.26658 4.00916 R5 3.73468 0.10219 0.25060 0.00000 0.25041 3.98509 R6 3.73468 0.10219 0.25060 0.00000 0.25041 3.98509 R7 4.48013 -0.01537 -0.07263 0.00000 -0.07263 4.40750 R8 4.47981 -0.01552 -0.07326 0.00000 -0.07326 4.40655 A1 2.00627 -0.00043 0.00524 0.00000 0.00512 2.01139 A2 1.88916 0.01309 0.04322 0.00000 0.04334 1.93251 A3 2.00627 -0.00043 0.00524 0.00000 0.00512 2.01139 A4 1.96294 -0.00577 -0.02576 0.00000 -0.02653 1.93641 A5 1.62866 -0.00393 -0.01279 0.00000 -0.01265 1.61601 A6 1.96294 -0.00577 -0.02576 0.00000 -0.02653 1.93641 A7 1.63315 -0.00198 -0.00382 0.00000 -0.00446 1.62869 A8 1.97134 -0.00249 -0.00897 0.00000 -0.00886 1.96247 A9 2.00024 -0.00232 -0.00681 0.00000 -0.00679 1.99345 A10 1.97134 -0.00249 -0.00897 0.00000 -0.00886 1.96247 A11 2.00024 -0.00232 -0.00681 0.00000 -0.00679 1.99345 A12 1.88211 0.00949 0.02912 0.00000 0.02913 1.91125 A13 1.49607 0.00339 0.01100 0.00000 0.01103 1.50710 A14 1.49607 0.00339 0.01100 0.00000 0.01103 1.50710 D1 -2.25690 0.00548 0.01523 0.00000 0.01507 -2.24183 D2 1.85383 -0.00727 -0.02672 0.00000 -0.02606 1.82777 D3 -0.17058 0.00261 0.01576 0.00000 0.01544 -0.15513 D4 2.25690 -0.00548 -0.01523 0.00000 -0.01507 2.24183 D5 0.17058 -0.00261 -0.01576 0.00000 -0.01544 0.15513 D6 -1.85383 0.00727 0.02672 0.00000 0.02606 -1.82777 D7 0.17099 -0.00244 -0.01494 0.00000 -0.01480 0.15618 D8 -1.86735 0.00207 -0.00032 0.00000 -0.00025 -1.86760 D9 2.25093 -0.00696 -0.02718 0.00000 -0.02719 2.22375 D10 -0.17099 0.00244 0.01494 0.00000 0.01480 -0.15618 D11 1.86735 -0.00207 0.00032 0.00000 0.00025 1.86760 D12 -2.25093 0.00696 0.02718 0.00000 0.02719 -2.22375 Item Value Threshold Converged? Maximum Force 0.163799 0.000450 NO RMS Force 0.045949 0.000300 NO Maximum Displacement 0.245622 0.001800 NO RMS Displacement 0.097635 0.001200 NO Predicted change in Energy=-8.722333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.563254 3.254615 -1.560410 2 13 0 1.797393 2.268694 -0.032876 3 13 0 0.000446 0.015305 0.235009 4 17 0 2.080212 0.166589 -0.079321 5 17 0 2.495870 3.108582 1.857066 6 17 0 -0.315846 2.081416 -0.044742 7 35 0 -0.524762 -0.680960 2.398161 8 35 0 -1.104194 -1.339075 -1.308666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.972802 0.000000 3 Al 4.503848 2.894571 0.000000 4 Cl 3.458737 2.121554 2.108819 0.000000 5 Cl 3.421258 2.182925 4.292618 3.546504 0.000000 6 Cl 3.458737 2.121554 2.108819 3.067386 3.546504 7 Br 6.379254 4.472449 2.332350 3.693528 4.876231 8 Br 5.883497 4.802379 2.331846 3.730785 6.539417 6 7 8 6 Cl 0.000000 7 Br 3.693528 0.000000 8 Br 3.730785 3.809124 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.105184 -3.631351 0.000000 2 13 0 -0.133724 -2.096081 0.000000 3 13 0 0.195609 0.779694 0.000000 4 17 0 0.195609 -0.667685 -1.533693 5 17 0 -2.207705 -2.777082 0.000000 6 17 0 0.195609 -0.667685 1.533693 7 35 0 -1.742700 2.076927 0.000000 8 35 0 2.065205 2.173293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416394 0.2811951 0.2104614 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 867.2305022491 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4313. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.99D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003977 Ang= -0.46 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.37704216 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4313. 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 0.017515930 0.022748423 -0.045985427 2 13 0.028693908 0.034833911 0.059323798 3 13 -0.049572798 -0.062351520 0.017730542 4 17 0.045802487 -0.035581967 -0.006936986 5 17 -0.008741443 -0.010694961 -0.013476480 6 17 -0.044916860 0.036917067 -0.005627769 7 35 0.004446724 0.005694321 -0.007201954 8 35 0.006772051 0.008434726 0.002174276 ------------------------------------------------------------------- Cartesian Forces: Max 0.062351520 RMS 0.030670902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053769154 RMS 0.018068782 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 0.865 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.44070. Iteration 1 RMS(Cart)= 0.07540064 RMS(Int)= 0.06716626 Iteration 2 RMS(Cart)= 0.07219636 RMS(Int)= 0.00064466 Iteration 3 RMS(Cart)= 0.00009515 RMS(Int)= 0.00064235 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064235 ClnCor: largest displacement from symmetrization is 5.53D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72805 0.05377 0.38624 0.00000 0.38624 4.11429 R2 4.00916 0.04127 0.38407 0.00000 0.38441 4.39357 R3 4.12513 -0.01857 -0.10359 0.00000 -0.10359 4.02154 R4 4.00916 0.04127 0.38407 0.00000 0.38441 4.39357 R5 3.98509 0.04316 0.36077 0.00000 0.36042 4.34551 R6 3.98509 0.04316 0.36077 0.00000 0.36042 4.34551 R7 4.40750 -0.00939 -0.10464 0.00000 -0.10464 4.30287 R8 4.40655 -0.00954 -0.10555 0.00000 -0.10555 4.30100 A1 2.01139 -0.00291 0.00737 0.00000 0.00709 2.01848 A2 1.93251 0.01104 0.06245 0.00000 0.06271 1.99521 A3 2.01139 -0.00291 0.00737 0.00000 0.00709 2.01848 A4 1.93641 -0.00244 -0.03822 0.00000 -0.03986 1.89656 A5 1.61601 -0.00322 -0.01823 0.00000 -0.01795 1.59806 A6 1.93641 -0.00244 -0.03822 0.00000 -0.03986 1.89656 A7 1.62869 -0.00440 -0.00642 0.00000 -0.00776 1.62093 A8 1.96247 -0.00126 -0.01277 0.00000 -0.01256 1.94991 A9 1.99345 -0.00270 -0.00978 0.00000 -0.00979 1.98366 A10 1.96247 -0.00126 -0.01277 0.00000 -0.01256 1.94991 A11 1.99345 -0.00270 -0.00978 0.00000 -0.00979 1.98366 A12 1.91125 0.00981 0.04197 0.00000 0.04201 1.95325 A13 1.50710 0.00384 0.01589 0.00000 0.01595 1.52305 A14 1.50710 0.00384 0.01589 0.00000 0.01595 1.52305 D1 -2.24183 0.00623 0.02172 0.00000 0.02138 -2.22045 D2 1.82777 -0.00449 -0.03754 0.00000 -0.03604 1.79173 D3 -0.15513 0.00012 0.02225 0.00000 0.02156 -0.13357 D4 2.24183 -0.00623 -0.02172 0.00000 -0.02138 2.22045 D5 0.15513 -0.00012 -0.02225 0.00000 -0.02156 0.13357 D6 -1.82777 0.00449 0.03754 0.00000 0.03604 -1.79173 D7 0.15618 -0.00022 -0.02133 0.00000 -0.02100 0.13518 D8 -1.86760 0.00366 -0.00036 0.00000 -0.00023 -1.86782 D9 2.22375 -0.00652 -0.03917 0.00000 -0.03914 2.18461 D10 -0.15618 0.00022 0.02133 0.00000 0.02100 -0.13518 D11 1.86760 -0.00366 0.00036 0.00000 0.00023 1.86782 D12 -2.22375 0.00652 0.03917 0.00000 0.03914 -2.18461 Item Value Threshold Converged? Maximum Force 0.053769 0.000450 NO RMS Force 0.018069 0.000300 NO Maximum Displacement 0.354103 0.001800 NO RMS Displacement 0.141361 0.001200 NO Predicted change in Energy=-8.604329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.710554 3.441999 -1.730066 2 13 0 1.881351 2.373590 -0.023877 3 13 0 -0.099080 -0.110051 0.280300 4 17 0 2.170672 0.066770 -0.043528 5 17 0 2.507035 3.122368 1.867335 6 17 0 -0.432499 2.147112 -0.005960 7 35 0 -0.598680 -0.773496 2.400411 8 35 0 -1.146980 -1.393125 -1.280394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.177190 0.000000 3 Al 4.955065 3.191097 0.000000 4 Cl 3.811568 2.324976 2.299543 0.000000 5 Cl 3.617303 2.128106 4.445115 3.619561 0.000000 6 Cl 3.811568 2.324976 2.299543 3.332526 3.619561 7 Br 6.766259 4.683148 2.276979 3.787901 5.010728 8 Br 6.201709 4.993772 2.275992 3.829875 6.606792 6 7 8 6 Cl 0.000000 7 Br 3.787901 0.000000 8 Br 3.829875 3.772652 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.271065 -3.903174 0.000000 2 13 0 -0.143005 -2.247711 0.000000 3 13 0 0.169970 0.928001 0.000000 4 17 0 0.169970 -0.656760 -1.666263 5 17 0 -2.186756 -2.840936 0.000000 6 17 0 0.169970 -0.656760 1.666263 7 35 0 -1.750815 2.150792 0.000000 8 35 0 2.020449 2.253092 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194584 0.2559680 0.1974966 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 818.6383678750 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.74D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.006055 Ang= -0.69 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.40908890 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4191. 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 -0.012093595 -0.015413256 0.015523097 2 13 0.012797370 0.016083641 -0.003879680 3 13 -0.005464704 -0.006891893 0.002979828 4 17 -0.004574828 0.008512112 -0.002156219 5 17 -0.004134151 -0.005028177 -0.008027366 6 17 0.009271654 -0.002553406 -0.002356044 7 35 0.002366819 0.002906637 0.003046070 8 35 0.001831435 0.002384342 -0.005129686 ------------------------------------------------------------------- Cartesian Forces: Max 0.016083641 RMS 0.007932270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024337867 RMS 0.006201342 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. Eigenvalues --- 0.05300 0.08882 0.09056 0.12167 0.12992 Eigenvalues --- 0.16032 0.16568 0.16763 0.16787 0.16933 Eigenvalues --- 0.17346 0.18218 0.18792 0.25004 0.44194 Eigenvalues --- 0.45355 0.47277 0.74953 RFO step: Lambda=-3.82547871D-03 EMin= 5.29966588D-02 Quartic linear search produced a step of -0.17765. Iteration 1 RMS(Cart)= 0.04854671 RMS(Int)= 0.00085249 Iteration 2 RMS(Cart)= 0.00077332 RMS(Int)= 0.00028430 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00028430 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11429 -0.02434 -0.06862 -0.01452 -0.08314 4.03115 R2 4.39357 -0.00617 -0.06829 -0.00097 -0.06929 4.32428 R3 4.02154 -0.01011 0.01840 -0.06226 -0.04386 3.97768 R4 4.39357 -0.00617 -0.06829 -0.00097 -0.06929 4.32428 R5 4.34551 -0.00138 -0.06403 0.00913 -0.05487 4.29063 R6 4.34551 -0.00138 -0.06403 0.00913 -0.05487 4.29063 R7 4.30287 0.00147 0.01859 0.00321 0.02180 4.32467 R8 4.30100 0.00133 0.01875 0.00181 0.02057 4.32157 A1 2.01848 -0.00416 -0.00126 -0.02478 -0.02666 1.99182 A2 1.99521 0.00741 -0.01114 0.04467 0.03361 2.02882 A3 2.01848 -0.00416 -0.00126 -0.02478 -0.02666 1.99182 A4 1.89656 0.00116 0.00708 0.00684 0.01411 1.91066 A5 1.59806 -0.00346 0.00319 -0.02124 -0.01834 1.57972 A6 1.89656 0.00116 0.00708 0.00684 0.01411 1.91066 A7 1.62093 -0.00582 0.00138 -0.02661 -0.02532 1.59561 A8 1.94991 -0.00059 0.00223 -0.00554 -0.00357 1.94634 A9 1.98366 -0.00329 0.00174 -0.01868 -0.01734 1.96632 A10 1.94991 -0.00059 0.00223 -0.00554 -0.00357 1.94634 A11 1.98366 -0.00329 0.00174 -0.01868 -0.01734 1.96632 A12 1.95325 0.01047 -0.00746 0.05831 0.05085 2.00410 A13 1.52305 0.00441 -0.00283 0.02314 0.02054 1.54359 A14 1.52305 0.00441 -0.00283 0.02314 0.02054 1.54359 D1 -2.22045 0.00624 -0.00380 0.04216 0.03786 -2.18259 D2 1.79173 -0.00163 0.00640 -0.00544 0.00086 1.79260 D3 -0.13357 -0.00177 -0.00383 -0.00593 -0.00942 -0.14299 D4 2.22045 -0.00624 0.00380 -0.04216 -0.03786 2.18259 D5 0.13357 0.00177 0.00383 0.00593 0.00942 0.14299 D6 -1.79173 0.00163 -0.00640 0.00544 -0.00086 -1.79260 D7 0.13518 0.00161 0.00373 0.00558 0.00898 0.14416 D8 -1.86782 0.00509 0.00004 0.02530 0.02513 -1.84269 D9 2.18461 -0.00606 0.00695 -0.03462 -0.02736 2.15725 D10 -0.13518 -0.00161 -0.00373 -0.00558 -0.00898 -0.14416 D11 1.86782 -0.00509 -0.00004 -0.02530 -0.02513 1.84269 D12 -2.18461 0.00606 -0.00695 0.03462 0.02736 -2.15725 Item Value Threshold Converged? Maximum Force 0.024338 0.000450 NO RMS Force 0.006201 0.000300 NO Maximum Displacement 0.145308 0.001800 NO RMS Displacement 0.048752 0.001200 NO Predicted change in Energy=-2.679416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.649181 3.365105 -1.724731 2 13 0 1.878845 2.370064 -0.002234 3 13 0 -0.095412 -0.105548 0.285059 4 17 0 2.142682 0.097312 -0.038946 5 17 0 2.504314 3.119044 1.862814 6 17 0 -0.396463 2.126489 -0.002303 7 35 0 -0.578475 -0.748703 2.427558 8 35 0 -1.112300 -1.348597 -1.342997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.133195 0.000000 3 Al 4.859782 3.179447 0.000000 4 Cl 3.711722 2.288309 2.270505 0.000000 5 Cl 3.598891 2.104896 4.432367 3.588640 0.000000 6 Cl 3.711722 2.288309 2.270505 3.250562 3.588640 7 Br 6.677027 4.654999 2.288515 3.768830 4.978151 8 Br 6.042636 4.957120 2.286875 3.792902 6.581561 6 7 8 6 Cl 0.000000 7 Br 3.768830 0.000000 8 Br 3.792902 3.855116 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.280943 -3.795661 0.000000 2 13 0 -0.166729 -2.228892 0.000000 3 13 0 0.161896 0.933526 0.000000 4 17 0 0.161896 -0.651925 -1.625281 5 17 0 -2.185003 -2.826520 0.000000 6 17 0 0.161896 -0.651925 1.625281 7 35 0 -1.785507 2.135575 0.000000 8 35 0 2.069146 2.195348 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112954 0.2651019 0.2001263 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.9447273280 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.48D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001112 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41337327 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4221. 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 -0.006808177 -0.008659566 0.007773218 2 13 0.009625488 0.012107456 -0.003483705 3 13 -0.008636604 -0.010868323 0.003388134 4 17 0.002995842 0.000950651 -0.001841930 5 17 -0.001775373 -0.002186421 -0.001945630 6 17 0.000234528 0.003157375 -0.001802081 7 35 0.002030851 0.002555488 -0.000788987 8 35 0.002333445 0.002943340 -0.001299019 ------------------------------------------------------------------- Cartesian Forces: Max 0.012107456 RMS 0.005410883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012778772 RMS 0.003493841 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 DE= -4.28D-03 DEPred=-2.68D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9480D-01 Trust test= 1.60D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05249 0.08441 0.08884 0.09797 0.13149 Eigenvalues --- 0.13797 0.15890 0.16251 0.16340 0.16368 Eigenvalues --- 0.17694 0.18398 0.18730 0.25307 0.44054 Eigenvalues --- 0.45215 0.47265 0.71092 RFO step: Lambda=-1.49096929D-03 EMin= 5.24883564D-02 Quartic linear search produced a step of 0.52719. Iteration 1 RMS(Cart)= 0.04752884 RMS(Int)= 0.00141973 Iteration 2 RMS(Cart)= 0.00116857 RMS(Int)= 0.00049732 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049732 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03115 -0.01278 -0.04383 -0.00166 -0.04549 3.98566 R2 4.32428 0.00046 -0.03653 0.01588 -0.02064 4.30364 R3 3.97768 -0.00302 -0.02312 -0.00510 -0.02822 3.94946 R4 4.32428 0.00046 -0.03653 0.01588 -0.02064 4.30364 R5 4.29063 0.00383 -0.02893 0.02272 -0.00621 4.28442 R6 4.29063 0.00383 -0.02893 0.02272 -0.00621 4.28442 R7 4.32467 -0.00189 0.01149 -0.03658 -0.02509 4.29958 R8 4.32157 -0.00171 0.01084 -0.03291 -0.02207 4.29950 A1 1.99182 -0.00351 -0.01406 -0.02083 -0.03600 1.95582 A2 2.02882 0.00558 0.01772 0.03236 0.05029 2.07911 A3 1.99182 -0.00351 -0.01406 -0.02083 -0.03600 1.95582 A4 1.91066 0.00039 0.00744 0.00283 0.01026 1.92093 A5 1.57972 -0.00094 -0.00967 -0.00555 -0.01568 1.56404 A6 1.91066 0.00039 0.00744 0.00283 0.01026 1.92093 A7 1.59561 -0.00257 -0.01335 -0.00897 -0.02263 1.57297 A8 1.94634 -0.00065 -0.00188 -0.00536 -0.00769 1.93864 A9 1.96632 -0.00239 -0.00914 -0.01256 -0.02236 1.94396 A10 1.94634 -0.00065 -0.00188 -0.00536 -0.00769 1.93864 A11 1.96632 -0.00239 -0.00914 -0.01256 -0.02236 1.94396 A12 2.00410 0.00650 0.02681 0.03417 0.06101 2.06511 A13 1.54359 0.00163 0.01083 0.00743 0.01869 1.56228 A14 1.54359 0.00163 0.01083 0.00743 0.01869 1.56228 D1 -2.18259 0.00430 0.01996 0.03214 0.05109 -2.13150 D2 1.79260 -0.00082 0.00045 0.00237 0.00296 1.79555 D3 -0.14299 -0.00094 -0.00497 0.00105 -0.00343 -0.14643 D4 2.18259 -0.00430 -0.01996 -0.03214 -0.05109 2.13150 D5 0.14299 0.00094 0.00497 -0.00105 0.00343 0.14643 D6 -1.79260 0.00082 -0.00045 -0.00237 -0.00296 -1.79555 D7 0.14416 0.00082 0.00474 -0.00132 0.00293 0.14709 D8 -1.84269 0.00280 0.01325 0.00958 0.02244 -1.82025 D9 2.15725 -0.00358 -0.01442 -0.02230 -0.03617 2.12108 D10 -0.14416 -0.00082 -0.00474 0.00132 -0.00293 -0.14709 D11 1.84269 -0.00280 -0.01325 -0.00958 -0.02244 1.82025 D12 -2.15725 0.00358 0.01442 0.02230 0.03617 -2.12108 Item Value Threshold Converged? Maximum Force 0.012779 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.148733 0.001800 NO RMS Displacement 0.047627 0.001200 NO Predicted change in Energy=-1.417947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.585982 3.286399 -1.745600 2 13 0 1.883914 2.375958 0.022616 3 13 0 -0.104102 -0.116588 0.294264 4 17 0 2.128759 0.112280 -0.025462 5 17 0 2.509699 3.125646 1.870399 6 17 0 -0.378560 2.116023 0.010723 7 35 0 -0.565169 -0.732197 2.435560 8 35 0 -1.068150 -1.292354 -1.398280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.109120 0.000000 3 Al 4.793529 3.199811 0.000000 4 Cl 3.639087 2.277388 2.267218 0.000000 5 Cl 3.620374 2.089962 4.452891 3.580472 0.000000 6 Cl 3.639087 2.277388 2.267218 3.209820 3.580472 7 Br 6.600073 4.634753 2.275237 3.745266 4.965599 8 Br 5.868414 4.918347 2.275197 3.752047 6.557743 6 7 8 6 Cl 0.000000 7 Br 3.745266 0.000000 8 Br 3.752047 3.907057 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.333684 -3.683336 0.000000 2 13 0 -0.186458 -2.221297 0.000000 3 13 0 0.147299 0.961060 0.000000 4 17 0 0.147299 -0.640358 -1.604910 5 17 0 -2.185185 -2.832060 0.000000 6 17 0 0.147299 -0.640358 1.604910 7 35 0 -1.810992 2.119420 0.000000 8 35 0 2.096033 2.135350 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5028415 0.2736906 0.2028577 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 834.1443603964 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.51D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000833 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41511232 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4248. 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 -0.002861975 -0.003642240 0.003377872 2 13 0.005109619 0.006467849 -0.004102885 3 13 -0.005218872 -0.006553019 0.001248736 4 17 0.006109560 -0.002665628 -0.000881187 5 17 0.000065989 0.000055244 0.001513389 6 17 -0.003961501 0.005382735 -0.000735846 7 35 0.000486890 0.000584454 0.001373387 8 35 0.000270290 0.000370605 -0.001793465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553019 RMS 0.003464023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360690 RMS 0.002090391 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 4 5 6 DE= -1.74D-03 DEPred=-1.42D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.0003D+00 4.7852D-01 Trust test= 1.23D+00 RLast= 1.60D-01 DXMaxT set to 5.95D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04748 0.07517 0.08883 0.09813 0.12955 Eigenvalues --- 0.14511 0.15760 0.15935 0.15948 0.15976 Eigenvalues --- 0.18137 0.18752 0.20428 0.26800 0.43945 Eigenvalues --- 0.45125 0.47262 0.67487 RFO step: Lambda=-6.75109515D-04 EMin= 4.74756448D-02 Quartic linear search produced a step of 0.36104. Iteration 1 RMS(Cart)= 0.03347417 RMS(Int)= 0.00074248 Iteration 2 RMS(Cart)= 0.00062330 RMS(Int)= 0.00023864 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023864 ClnCor: largest displacement from symmetrization is 6.80D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98566 -0.00536 -0.01643 0.00346 -0.01297 3.97269 R2 4.30364 0.00310 -0.00745 0.01757 0.01012 4.31376 R3 3.94946 0.00138 -0.01019 0.00443 -0.00576 3.94369 R4 4.30364 0.00310 -0.00745 0.01757 0.01012 4.31376 R5 4.28442 0.00531 -0.00224 0.02301 0.02077 4.30519 R6 4.28442 0.00531 -0.00224 0.02301 0.02077 4.30519 R7 4.29958 0.00103 -0.00906 0.02214 0.01308 4.31265 R8 4.29950 0.00103 -0.00797 0.02145 0.01348 4.31298 A1 1.95582 -0.00194 -0.01300 -0.01206 -0.02557 1.93025 A2 2.07911 0.00256 0.01816 0.01718 0.03546 2.11457 A3 1.95582 -0.00194 -0.01300 -0.01206 -0.02557 1.93025 A4 1.92093 -0.00016 0.00371 0.00025 0.00394 1.92487 A5 1.56404 0.00116 -0.00566 0.00174 -0.00415 1.55990 A6 1.92093 -0.00016 0.00371 0.00025 0.00394 1.92487 A7 1.57297 0.00012 -0.00817 -0.00083 -0.00914 1.56384 A8 1.93864 -0.00068 -0.00278 -0.00526 -0.00826 1.93038 A9 1.94396 -0.00119 -0.00807 -0.00758 -0.01596 1.92800 A10 1.93864 -0.00068 -0.00278 -0.00526 -0.00826 1.93038 A11 1.94396 -0.00119 -0.00807 -0.00758 -0.01596 1.92800 A12 2.06511 0.00280 0.02203 0.02024 0.04231 2.10742 A13 1.56228 -0.00065 0.00675 0.00034 0.00729 1.56957 A14 1.56228 -0.00065 0.00675 0.00034 0.00729 1.56957 D1 -2.13150 0.00184 0.01844 0.01977 0.03771 -2.09378 D2 1.79555 0.00015 0.00107 0.00627 0.00743 1.80298 D3 -0.14643 -0.00010 -0.00124 0.00530 0.00429 -0.14214 D4 2.13150 -0.00184 -0.01844 -0.01977 -0.03771 2.09378 D5 0.14643 0.00010 0.00124 -0.00530 -0.00429 0.14214 D6 -1.79555 -0.00015 -0.00107 -0.00627 -0.00743 -1.80298 D7 0.14709 0.00002 0.00106 -0.00551 -0.00467 0.14242 D8 -1.82025 0.00083 0.00810 0.00140 0.00928 -1.81096 D9 2.12108 -0.00142 -0.01306 -0.01539 -0.02818 2.09290 D10 -0.14709 -0.00002 -0.00106 0.00551 0.00467 -0.14242 D11 1.82025 -0.00083 -0.00810 -0.00140 -0.00928 1.81096 D12 -2.12108 0.00142 0.01306 0.01539 0.02818 -2.09290 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.096939 0.001800 NO RMS Displacement 0.033537 0.001200 NO Predicted change in Energy=-4.848901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.545588 3.236281 -1.769259 2 13 0 1.890735 2.384223 0.037577 3 13 0 -0.112450 -0.127132 0.299738 4 17 0 2.131450 0.114729 -0.011135 5 17 0 2.520757 3.139341 1.878248 6 17 0 -0.376513 2.118986 0.025059 7 35 0 -0.564259 -0.731384 2.453570 8 35 0 -1.042936 -1.259877 -1.449578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.102259 0.000000 3 Al 4.760091 3.223101 0.000000 4 Cl 3.606467 2.282744 2.278206 0.000000 5 Cl 3.648880 2.086912 4.482781 3.587423 0.000000 6 Cl 3.606467 2.282744 2.278206 3.210643 3.587423 7 Br 6.576154 4.644462 2.282158 3.749336 4.983055 8 Br 5.761523 4.908923 2.282329 3.746384 6.567150 6 7 8 6 Cl 0.000000 7 Br 3.749336 0.000000 8 Br 3.746384 3.967745 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.392483 -3.609006 0.000000 2 13 0 -0.189972 -2.225053 0.000000 3 13 0 0.134037 0.981721 0.000000 4 17 0 0.134037 -0.634808 -1.605322 5 17 0 -2.178398 -2.858587 0.000000 6 17 0 0.134037 -0.634808 1.605322 7 35 0 -1.847720 2.113483 0.000000 8 35 0 2.120019 2.106398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4910294 0.2775132 0.2029752 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 833.6704522069 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.67D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002475 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41573041 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4246. 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 -0.001219167 -0.001569545 0.002435382 2 13 0.002214244 0.002850242 -0.004403393 3 13 -0.003577858 -0.004483252 0.000344111 4 17 0.004786233 -0.002660186 0.000103317 5 17 0.000557282 0.000667730 0.001639521 6 17 -0.003647246 0.004079491 0.000225025 7 35 0.000312631 0.000411083 -0.001100978 8 35 0.000573880 0.000704436 0.000757015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786233 RMS 0.002429241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649989 RMS 0.001396647 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.18D-04 DEPred=-4.85D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.0003D+00 3.2389D-01 Trust test= 1.27D+00 RLast= 1.08D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03720 0.07707 0.08883 0.10901 0.12592 Eigenvalues --- 0.14736 0.15731 0.15757 0.15791 0.15803 Eigenvalues --- 0.18194 0.18873 0.19981 0.26570 0.43350 Eigenvalues --- 0.45114 0.47269 0.63269 RFO step: Lambda=-2.73914313D-04 EMin= 3.71991792D-02 Quartic linear search produced a step of 0.42973. Iteration 1 RMS(Cart)= 0.02247899 RMS(Int)= 0.00028480 Iteration 2 RMS(Cart)= 0.00025285 RMS(Int)= 0.00006051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006051 ClnCor: largest displacement from symmetrization is 3.83D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97269 -0.00311 -0.00557 0.00130 -0.00428 3.96842 R2 4.31376 0.00254 0.00435 0.01094 0.01529 4.32905 R3 3.94369 0.00186 -0.00248 0.00575 0.00327 3.94697 R4 4.31376 0.00254 0.00435 0.01094 0.01529 4.32905 R5 4.30519 0.00365 0.00892 0.01351 0.02244 4.32762 R6 4.30519 0.00365 0.00892 0.01351 0.02244 4.32762 R7 4.31265 -0.00121 0.00562 -0.01887 -0.01325 4.29940 R8 4.31298 -0.00116 0.00579 -0.01826 -0.01247 4.30051 A1 1.93025 -0.00055 -0.01099 -0.00300 -0.01410 1.91615 A2 2.11457 0.00047 0.01524 0.00365 0.01893 2.13350 A3 1.93025 -0.00055 -0.01099 -0.00300 -0.01410 1.91615 A4 1.92487 -0.00036 0.00169 -0.00138 0.00031 1.92518 A5 1.55990 0.00162 -0.00178 0.00534 0.00348 1.56337 A6 1.92487 -0.00036 0.00169 -0.00138 0.00031 1.92518 A7 1.56384 0.00111 -0.00393 0.00417 0.00018 1.56402 A8 1.93038 -0.00046 -0.00355 -0.00297 -0.00658 1.92380 A9 1.92800 -0.00019 -0.00686 -0.00135 -0.00828 1.91972 A10 1.93038 -0.00046 -0.00355 -0.00297 -0.00658 1.92380 A11 1.92800 -0.00019 -0.00686 -0.00135 -0.00828 1.91972 A12 2.10742 0.00037 0.01818 0.00420 0.02241 2.12983 A13 1.56957 -0.00131 0.00313 -0.00363 -0.00047 1.56910 A14 1.56957 -0.00131 0.00313 -0.00363 -0.00047 1.56910 D1 -2.09378 0.00039 0.01621 0.00929 0.02537 -2.06842 D2 1.80298 0.00057 0.00319 0.00821 0.01144 1.81442 D3 -0.14214 0.00037 0.00184 0.00778 0.00969 -0.13245 D4 2.09378 -0.00039 -0.01621 -0.00929 -0.02537 2.06842 D5 0.14214 -0.00037 -0.00184 -0.00778 -0.00969 0.13245 D6 -1.80298 -0.00057 -0.00319 -0.00821 -0.01144 -1.81442 D7 0.14242 -0.00041 -0.00201 -0.00788 -0.00993 0.13249 D8 -1.81096 -0.00029 0.00399 -0.00593 -0.00200 -1.81296 D9 2.09290 -0.00020 -0.01211 -0.00786 -0.01989 2.07301 D10 -0.14242 0.00041 0.00201 0.00788 0.00993 -0.13249 D11 1.81096 0.00029 -0.00399 0.00593 0.00200 1.81296 D12 -2.09290 0.00020 0.01211 0.00786 0.01989 -2.07301 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.062753 0.001800 NO RMS Displacement 0.022496 0.001200 NO Predicted change in Energy=-1.994164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.518802 3.203074 -1.786460 2 13 0 1.893583 2.387653 0.044980 3 13 0 -0.118234 -0.134418 0.302413 4 17 0 2.139099 0.110382 0.004108 5 17 0 2.531362 3.152564 1.880897 6 17 0 -0.382169 2.125272 0.040494 7 35 0 -0.567219 -0.735031 2.450428 8 35 0 -1.022851 -1.234328 -1.472639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.099996 0.000000 3 Al 4.738798 3.236437 0.000000 4 Cl 3.593752 2.290832 2.290079 0.000000 5 Cl 3.667726 2.088646 4.507352 3.595980 0.000000 6 Cl 3.593752 2.290832 2.290079 3.227677 3.595980 7 Br 6.556174 4.646815 2.275146 3.744777 5.003895 8 Br 5.686153 4.891575 2.275730 3.739914 6.566845 6 7 8 6 Cl 0.000000 7 Br 3.744777 0.000000 8 Br 3.739914 3.980873 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.446162 -3.553813 0.000000 2 13 0 -0.180849 -2.226102 0.000000 3 13 0 0.121776 0.996155 0.000000 4 17 0 0.121776 -0.628649 -1.613838 5 17 0 -2.161056 -2.890346 0.000000 6 17 0 0.121776 -0.628649 1.613838 7 35 0 -1.864988 2.104782 0.000000 8 35 0 2.115867 2.092764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4865391 0.2796890 0.2036708 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 832.6292257573 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003456 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41598367 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4245. 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 -0.000504779 -0.000671970 0.002233329 2 13 0.000562880 0.000774759 -0.003899424 3 13 -0.000763928 -0.000944413 -0.000637045 4 17 0.002679519 -0.001296459 0.000648491 5 17 0.000466468 0.000570421 0.000735290 6 17 -0.001843422 0.002318083 0.000713763 7 35 -0.000288951 -0.000366259 0.000259695 8 35 -0.000307787 -0.000384163 -0.000054099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899424 RMS 0.001352071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361377 RMS 0.000857859 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 Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.53D-04 DEPred=-1.99D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 1.0003D+00 2.3358D-01 Trust test= 1.27D+00 RLast= 7.79D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02887 0.08882 0.09950 0.11152 0.11687 Eigenvalues --- 0.14192 0.15731 0.15754 0.15773 0.15774 Eigenvalues --- 0.17430 0.18827 0.18992 0.24146 0.42513 Eigenvalues --- 0.45142 0.47281 0.59394 RFO step: Lambda=-1.05363304D-04 EMin= 2.88711695D-02 Quartic linear search produced a step of 0.35948. Iteration 1 RMS(Cart)= 0.01249797 RMS(Int)= 0.00005474 Iteration 2 RMS(Cart)= 0.00006861 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96842 -0.00236 -0.00154 0.00022 -0.00132 3.96710 R2 4.32905 0.00116 0.00549 0.00498 0.01047 4.33952 R3 3.94697 0.00100 0.00118 0.00389 0.00507 3.95203 R4 4.32905 0.00116 0.00549 0.00498 0.01047 4.33952 R5 4.32762 0.00192 0.00807 0.00650 0.01456 4.34219 R6 4.32762 0.00192 0.00807 0.00650 0.01456 4.34219 R7 4.29940 0.00040 -0.00476 0.00772 0.00296 4.30236 R8 4.30051 0.00035 -0.00448 0.00700 0.00252 4.30302 A1 1.91615 0.00031 -0.00507 0.00295 -0.00211 1.91404 A2 2.13350 -0.00061 0.00681 -0.00420 0.00261 2.13611 A3 1.91615 0.00031 -0.00507 0.00295 -0.00211 1.91404 A4 1.92518 -0.00032 0.00011 -0.00186 -0.00175 1.92343 A5 1.56337 0.00114 0.00125 0.00469 0.00590 1.56927 A6 1.92518 -0.00032 0.00011 -0.00186 -0.00175 1.92343 A7 1.56402 0.00079 0.00007 0.00400 0.00402 1.56805 A8 1.92380 -0.00018 -0.00236 -0.00068 -0.00303 1.92077 A9 1.91972 0.00036 -0.00298 0.00230 -0.00068 1.91904 A10 1.92380 -0.00018 -0.00236 -0.00068 -0.00303 1.92077 A11 1.91972 0.00036 -0.00298 0.00230 -0.00068 1.91904 A12 2.12983 -0.00072 0.00806 -0.00464 0.00341 2.13325 A13 1.56910 -0.00089 -0.00017 -0.00330 -0.00351 1.56558 A14 1.56910 -0.00089 -0.00017 -0.00330 -0.00351 1.56558 D1 -2.06842 -0.00027 0.00912 0.00248 0.01160 -2.05682 D2 1.81442 0.00060 0.00411 0.00741 0.01152 1.82594 D3 -0.13245 0.00055 0.00348 0.00781 0.01131 -0.12114 D4 2.06842 0.00027 -0.00912 -0.00248 -0.01160 2.05682 D5 0.13245 -0.00055 -0.00348 -0.00781 -0.01131 0.12114 D6 -1.81442 -0.00060 -0.00411 -0.00741 -0.01152 -1.82594 D7 0.13249 -0.00057 -0.00357 -0.00786 -0.01143 0.12106 D8 -1.81296 -0.00066 -0.00072 -0.00861 -0.00933 -1.82229 D9 2.07301 0.00018 -0.00715 -0.00354 -0.01069 2.06231 D10 -0.13249 0.00057 0.00357 0.00786 0.01143 -0.12106 D11 1.81296 0.00066 0.00072 0.00861 0.00933 1.82229 D12 -2.07301 -0.00018 0.00715 0.00354 0.01069 -2.06231 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.024409 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-7.302036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.508718 3.190607 -1.794901 2 13 0 1.894394 2.388661 0.045354 3 13 0 -0.119711 -0.136272 0.302661 4 17 0 2.147272 0.106431 0.016829 5 17 0 2.540546 3.164127 1.876961 6 17 0 -0.387600 2.132192 0.053411 7 35 0 -0.575194 -0.744980 2.448687 8 35 0 -1.016051 -1.225600 -1.484781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.099298 0.000000 3 Al 4.730384 3.240079 0.000000 4 Cl 3.595157 2.296375 2.297786 0.000000 5 Cl 3.672096 2.091327 4.521949 3.600592 0.000000 6 Cl 3.595157 2.296375 2.297786 3.245092 3.600592 7 Br 6.558003 4.657744 2.276712 3.748421 5.031483 8 Br 5.658892 4.886193 2.277061 3.746432 6.574222 6 7 8 6 Cl 0.000000 7 Br 3.748421 0.000000 8 Br 3.746432 3.987170 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.484235 -3.527494 0.000000 2 13 0 -0.164991 -2.228608 0.000000 3 13 0 0.112329 0.999581 0.000000 4 17 0 0.112329 -0.627429 -1.622546 5 17 0 -2.137734 -2.922821 0.000000 6 17 0 0.112329 -0.627429 1.622546 7 35 0 -1.879656 2.102039 0.000000 8 35 0 2.107510 2.096969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4841986 0.2794654 0.2034637 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.2988932479 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.75D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003417 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41608532 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. 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 -0.000408091 -0.000549401 0.002145776 2 13 0.000145117 0.000235779 -0.003000891 3 13 -0.000139527 -0.000162919 -0.000646437 4 17 0.000861435 -0.000118892 0.000739547 5 17 0.000186640 0.000235310 -0.000097659 6 17 -0.000292752 0.000803485 0.000756204 7 35 -0.000230009 -0.000283783 -0.000223278 8 35 -0.000122813 -0.000159579 0.000326740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000891 RMS 0.000857692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212381 RMS 0.000549863 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 4 5 6 7 8 9 DE= -1.02D-04 DEPred=-7.30D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 1.0003D+00 1.4289D-01 Trust test= 1.39D+00 RLast= 4.76D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01986 0.08183 0.08884 0.12049 0.13445 Eigenvalues --- 0.14078 0.15788 0.15797 0.15805 0.15832 Eigenvalues --- 0.17885 0.18878 0.20398 0.23655 0.41231 Eigenvalues --- 0.45178 0.47292 0.55880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.49235764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65231 -0.65231 Iteration 1 RMS(Cart)= 0.01434008 RMS(Int)= 0.00007388 Iteration 2 RMS(Cart)= 0.00008008 RMS(Int)= 0.00002854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002854 ClnCor: largest displacement from symmetrization is 4.47D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96710 -0.00221 -0.00086 -0.00500 -0.00586 3.96124 R2 4.33952 0.00012 0.00683 -0.00142 0.00541 4.34493 R3 3.95203 0.00006 0.00330 0.00006 0.00336 3.95540 R4 4.33952 0.00012 0.00683 -0.00142 0.00541 4.34493 R5 4.34219 0.00061 0.00950 0.00012 0.00962 4.35180 R6 4.34219 0.00061 0.00950 0.00012 0.00962 4.35180 R7 4.30236 -0.00009 0.00193 -0.00329 -0.00136 4.30100 R8 4.30302 -0.00013 0.00164 -0.00370 -0.00206 4.30096 A1 1.91404 0.00048 -0.00138 0.00251 0.00114 1.91518 A2 2.13611 -0.00070 0.00170 -0.00364 -0.00194 2.13417 A3 1.91404 0.00048 -0.00138 0.00251 0.00114 1.91518 A4 1.92343 -0.00016 -0.00114 -0.00077 -0.00190 1.92153 A5 1.56927 0.00039 0.00385 0.00185 0.00564 1.57491 A6 1.92343 -0.00016 -0.00114 -0.00077 -0.00190 1.92153 A7 1.56805 0.00017 0.00263 0.00114 0.00369 1.57174 A8 1.92077 0.00003 -0.00198 0.00028 -0.00168 1.91910 A9 1.91904 0.00044 -0.00044 0.00201 0.00157 1.92061 A10 1.92077 0.00003 -0.00198 0.00028 -0.00168 1.91910 A11 1.91904 0.00044 -0.00044 0.00201 0.00157 1.92061 A12 2.13325 -0.00080 0.00223 -0.00410 -0.00188 2.13137 A13 1.56558 -0.00022 -0.00229 -0.00057 -0.00295 1.56263 A14 1.56558 -0.00022 -0.00229 -0.00057 -0.00295 1.56263 D1 -2.05682 -0.00025 0.00757 0.00384 0.01142 -2.04540 D2 1.82594 0.00045 0.00751 0.00736 0.01487 1.84080 D3 -0.12114 0.00049 0.00738 0.00757 0.01496 -0.10617 D4 2.05682 0.00025 -0.00757 -0.00384 -0.01142 2.04540 D5 0.12114 -0.00049 -0.00738 -0.00757 -0.01496 0.10617 D6 -1.82594 -0.00045 -0.00751 -0.00736 -0.01487 -1.84080 D7 0.12106 -0.00050 -0.00746 -0.00761 -0.01506 0.10600 D8 -1.82229 -0.00061 -0.00608 -0.00840 -0.01447 -1.83676 D9 2.06231 0.00009 -0.00697 -0.00473 -0.01171 2.05060 D10 -0.12106 0.00050 0.00746 0.00761 0.01506 -0.10600 D11 1.82229 0.00061 0.00608 0.00840 0.01447 1.83676 D12 -2.06231 -0.00009 0.00697 0.00473 0.01171 -2.05060 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.030945 0.001800 NO RMS Displacement 0.014359 0.001200 NO Predicted change in Energy=-4.471746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.498942 3.178488 -1.801176 2 13 0 1.894348 2.388628 0.043989 3 13 0 -0.120163 -0.136839 0.302806 4 17 0 2.154127 0.104141 0.033055 5 17 0 2.551874 3.178474 1.867418 6 17 0 -0.391058 2.138144 0.069786 7 35 0 -0.587051 -0.759687 2.441548 8 35 0 -1.008646 -1.216181 -1.493207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.096198 0.000000 3 Al 4.719941 3.240868 0.000000 4 Cl 3.596514 2.299237 2.302875 0.000000 5 Cl 3.668976 2.093105 4.536419 3.602030 0.000000 6 Cl 3.596514 2.299237 2.302875 3.258295 3.602030 7 Br 6.559975 4.670923 2.275992 3.749813 5.068687 8 Br 5.631264 4.876987 2.275971 3.751781 6.579065 6 7 8 6 Cl 0.000000 7 Br 3.749813 0.000000 8 Br 3.751781 3.983519 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.526676 -3.498355 0.000000 2 13 0 -0.142854 -2.230792 0.000000 3 13 0 0.100407 1.000934 0.000000 4 17 0 0.100407 -0.626675 -1.629148 5 17 0 -2.103224 -2.964303 0.000000 6 17 0 0.100407 -0.626675 1.629148 7 35 0 -1.892626 2.100007 0.000000 8 35 0 2.090891 2.104573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4839458 0.2789677 0.2034008 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6305688796 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004308 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41615045 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4242. 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 -0.000181032 -0.000249366 0.001264651 2 13 -0.000131350 -0.000135943 -0.001573641 3 13 0.000395003 0.000503648 -0.000519047 4 17 -0.000408412 0.000615154 0.000654660 5 17 -0.000007024 0.000000325 -0.000504692 6 17 0.000701462 -0.000271810 0.000638642 7 35 -0.000232778 -0.000290535 -0.000041183 8 35 -0.000135869 -0.000171471 0.000080609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573641 RMS 0.000550851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261178 RMS 0.000397343 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 4 5 6 7 8 9 10 DE= -6.51D-05 DEPred=-4.47D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.0003D+00 1.5538D-01 Trust test= 1.46D+00 RLast= 5.18D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01266 0.06357 0.08884 0.12444 0.13025 Eigenvalues --- 0.14766 0.15839 0.15847 0.15857 0.15887 Eigenvalues --- 0.18141 0.18885 0.21133 0.31014 0.39655 Eigenvalues --- 0.45207 0.47306 0.54076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.50376526D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41586 -2.00948 0.59362 Iteration 1 RMS(Cart)= 0.01999824 RMS(Int)= 0.00014454 Iteration 2 RMS(Cart)= 0.00015147 RMS(Int)= 0.00004270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004270 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96124 -0.00126 -0.00751 -0.00211 -0.00962 3.95162 R2 4.34493 -0.00047 0.00144 -0.00113 0.00031 4.34524 R3 3.95540 -0.00044 0.00175 -0.00053 0.00122 3.95662 R4 4.34493 -0.00047 0.00144 -0.00113 0.00031 4.34524 R5 4.35180 -0.00025 0.00497 -0.00031 0.00466 4.35646 R6 4.35180 -0.00025 0.00497 -0.00031 0.00466 4.35646 R7 4.30100 0.00009 -0.00368 0.00483 0.00114 4.30214 R8 4.30096 0.00007 -0.00441 0.00503 0.00062 4.30159 A1 1.91518 0.00047 0.00287 0.00173 0.00461 1.91979 A2 2.13417 -0.00055 -0.00430 -0.00177 -0.00607 2.12810 A3 1.91518 0.00047 0.00287 0.00173 0.00461 1.91979 A4 1.92153 -0.00001 -0.00166 -0.00033 -0.00197 1.91956 A5 1.57491 -0.00025 0.00448 -0.00066 0.00370 1.57862 A6 1.92153 -0.00001 -0.00166 -0.00033 -0.00197 1.91956 A7 1.57174 -0.00035 0.00284 -0.00104 0.00169 1.57343 A8 1.91910 0.00018 -0.00057 0.00080 0.00024 1.91934 A9 1.92061 0.00035 0.00263 0.00092 0.00356 1.92416 A10 1.91910 0.00018 -0.00057 0.00080 0.00024 1.91934 A11 1.92061 0.00035 0.00263 0.00092 0.00356 1.92416 A12 2.13137 -0.00061 -0.00468 -0.00204 -0.00672 2.12465 A13 1.56263 0.00034 -0.00209 0.00154 -0.00068 1.56195 A14 1.56263 0.00034 -0.00209 0.00154 -0.00068 1.56195 D1 -2.04540 -0.00010 0.00928 0.00469 0.01397 -2.03143 D2 1.84080 0.00026 0.01421 0.00589 0.02009 1.86089 D3 -0.10617 0.00037 0.01447 0.00655 0.02104 -0.08513 D4 2.04540 0.00010 -0.00928 -0.00469 -0.01397 2.03143 D5 0.10617 -0.00037 -0.01447 -0.00655 -0.02104 0.08513 D6 -1.84080 -0.00026 -0.01421 -0.00589 -0.02009 -1.86089 D7 0.10600 -0.00038 -0.01454 -0.00655 -0.02110 0.08491 D8 -1.83676 -0.00046 -0.01494 -0.00712 -0.02205 -1.85881 D9 2.05060 -0.00009 -0.01023 -0.00584 -0.01608 2.03452 D10 -0.10600 0.00038 0.01454 0.00655 0.02110 -0.08491 D11 1.83676 0.00046 0.01494 0.00712 0.02205 1.85881 D12 -2.05060 0.00009 0.01023 0.00584 0.01608 -2.03452 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.045837 0.001800 NO RMS Displacement 0.019997 0.001200 NO Predicted change in Energy=-2.894748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.488307 3.165300 -1.807814 2 13 0 1.894586 2.388983 0.040851 3 13 0 -0.120146 -0.136837 0.303855 4 17 0 2.159051 0.104892 0.056011 5 17 0 2.568261 3.199292 1.850094 6 17 0 -0.391006 2.142788 0.092812 7 35 0 -0.606578 -0.783943 2.431654 8 35 0 -1.000101 -1.205308 -1.503241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.091109 0.000000 3 Al 4.708214 3.241617 0.000000 4 Cl 3.598382 2.299401 2.305341 0.000000 5 Cl 3.658940 2.093752 4.555013 3.600208 0.000000 6 Cl 3.598382 2.299401 2.305341 3.264532 3.600208 7 Br 6.568707 4.694594 2.276596 3.752653 5.126789 8 Br 5.600354 4.866452 2.276301 3.758741 6.586240 6 7 8 6 Cl 0.000000 7 Br 3.752653 0.000000 8 Br 3.758741 3.976909 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.580910 -3.462922 0.000000 2 13 0 -0.111697 -2.234989 0.000000 3 13 0 0.083297 1.000758 0.000000 4 17 0 0.083297 -0.627218 -1.632266 5 17 0 -2.051490 -3.023025 0.000000 6 17 0 0.083297 -0.627218 1.632266 7 35 0 -1.909342 2.101794 0.000000 8 35 0 2.067541 2.116250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4848160 0.2778649 0.2030826 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.3884340519 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.69D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005771 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41621107 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. 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 0.000135663 0.000175179 -0.000300272 2 13 -0.000320035 -0.000405215 0.000263008 3 13 0.000432885 0.000545615 -0.000218126 4 17 -0.001086228 0.000770792 0.000412260 5 17 -0.000087867 -0.000101763 -0.000453366 6 17 0.000998344 -0.000895109 0.000382177 7 35 -0.000108245 -0.000133390 -0.000113997 8 35 0.000035485 0.000043891 0.000028315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086228 RMS 0.000463940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719411 RMS 0.000353555 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 4 5 6 7 8 9 10 11 DE= -6.06D-05 DEPred=-2.89D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 1.0003D+00 2.0736D-01 Trust test= 2.09D+00 RLast= 6.91D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00744 0.05657 0.08883 0.12230 0.12748 Eigenvalues --- 0.14530 0.15860 0.15883 0.15919 0.15921 Eigenvalues --- 0.18028 0.18884 0.19571 0.29508 0.42519 Eigenvalues --- 0.45225 0.47322 0.60772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.02687817D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00493 -1.27884 0.08861 0.18531 Iteration 1 RMS(Cart)= 0.02188365 RMS(Int)= 0.00016307 Iteration 2 RMS(Cart)= 0.00017927 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95162 0.00037 -0.00782 -0.00006 -0.00788 3.94375 R2 4.34524 -0.00059 -0.00311 0.00034 -0.00277 4.34247 R3 3.95662 -0.00046 -0.00063 -0.00010 -0.00073 3.95589 R4 4.34524 -0.00059 -0.00311 0.00034 -0.00277 4.34247 R5 4.35646 -0.00072 -0.00065 0.00076 0.00011 4.35658 R6 4.35646 -0.00072 -0.00065 0.00076 0.00011 4.35658 R7 4.30214 -0.00005 0.00097 -0.00102 -0.00005 4.30210 R8 4.30159 -0.00006 0.00072 -0.00128 -0.00055 4.30103 A1 1.91979 0.00023 0.00471 -0.00034 0.00438 1.92416 A2 2.12810 -0.00017 -0.00605 0.00114 -0.00491 2.12319 A3 1.91979 0.00023 0.00471 -0.00034 0.00438 1.92416 A4 1.91956 0.00010 -0.00114 0.00005 -0.00107 1.91848 A5 1.57862 -0.00060 0.00108 -0.00122 -0.00025 1.57837 A6 1.91956 0.00010 -0.00114 0.00005 -0.00107 1.91848 A7 1.57343 -0.00054 -0.00006 -0.00141 -0.00158 1.57185 A8 1.91934 0.00022 0.00127 0.00041 0.00169 1.92103 A9 1.92416 0.00010 0.00327 -0.00073 0.00256 1.92672 A10 1.91934 0.00022 0.00127 0.00041 0.00169 1.92103 A11 1.92416 0.00010 0.00327 -0.00073 0.00256 1.92672 A12 2.12465 -0.00019 -0.00687 0.00128 -0.00559 2.11906 A13 1.56195 0.00059 0.00078 0.00185 0.00250 1.56445 A14 1.56195 0.00059 0.00078 0.00185 0.00250 1.56445 D1 -2.03143 0.00015 0.00877 0.00721 0.01598 -2.01545 D2 1.86089 0.00008 0.01398 0.00588 0.01985 1.88074 D3 -0.08513 0.00020 0.01495 0.00630 0.02126 -0.06387 D4 2.03143 -0.00015 -0.00877 -0.00721 -0.01598 2.01545 D5 0.08513 -0.00020 -0.01495 -0.00630 -0.02126 0.06387 D6 -1.86089 -0.00008 -0.01398 -0.00588 -0.01985 -1.88074 D7 0.08491 -0.00020 -0.01496 -0.00629 -0.02125 0.06366 D8 -1.85881 -0.00025 -0.01647 -0.00624 -0.02269 -1.88150 D9 2.03452 -0.00028 -0.01097 -0.00775 -0.01874 2.01578 D10 -0.08491 0.00020 0.01496 0.00629 0.02125 -0.06366 D11 1.85881 0.00025 0.01647 0.00624 0.02269 1.88150 D12 -2.03452 0.00028 0.01097 0.00775 0.01874 -2.01578 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.050580 0.001800 NO RMS Displacement 0.021850 0.001200 NO Predicted change in Energy=-2.057319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.476444 3.150611 -1.816408 2 13 0 1.895608 2.390308 0.038286 3 13 0 -0.120748 -0.137639 0.306500 4 17 0 2.160347 0.108064 0.080422 5 17 0 2.585846 3.221638 1.831230 6 17 0 -0.387768 2.144408 0.117195 7 35 0 -0.628117 -0.810708 2.421288 8 35 0 -0.989238 -1.191515 -1.514294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.086941 0.000000 3 Al 4.697311 3.244710 0.000000 4 Cl 3.599302 2.297934 2.305401 0.000000 5 Cl 3.649970 2.093367 4.575500 3.597322 0.000000 6 Cl 3.599302 2.297934 2.305401 3.262046 3.597322 7 Br 6.579393 4.721693 2.276571 3.754907 5.190139 8 Br 5.563836 4.854100 2.276009 3.761901 6.591637 6 7 8 6 Cl 0.000000 7 Br 3.754907 0.000000 8 Br 3.761901 3.970419 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.636181 -3.425033 0.000000 2 13 0 -0.081556 -2.239832 0.000000 3 13 0 0.064623 1.001583 0.000000 4 17 0 0.064623 -0.627723 -1.631023 5 17 0 -1.997706 -3.082776 0.000000 6 17 0 0.064623 -0.627723 1.631023 7 35 0 -1.925636 2.106863 0.000000 8 35 0 2.044747 2.123782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4860691 0.2769015 0.2027398 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5060387925 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.68D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005604 Ang= -0.64 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41625107 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4239. 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 0.000398447 0.000527943 -0.001625803 2 13 -0.000493671 -0.000646395 0.001586823 3 13 0.000444850 0.000556586 0.000003501 4 17 -0.001028798 0.000441724 0.000189551 5 17 -0.000043817 -0.000052174 -0.000147005 6 17 0.000660839 -0.000908563 0.000165167 7 35 -0.000023905 -0.000029211 -0.000038860 8 35 0.000086055 0.000110090 -0.000133373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625803 RMS 0.000626279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747333 RMS 0.000409318 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 4 5 6 7 8 9 10 11 12 DE= -4.00D-05 DEPred=-2.06D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.0003D+00 2.1312D-01 Trust test= 1.94D+00 RLast= 7.10D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00482 0.05801 0.08885 0.10873 0.12892 Eigenvalues --- 0.13953 0.15850 0.15877 0.15912 0.15939 Eigenvalues --- 0.17321 0.18706 0.18914 0.24689 0.44024 Eigenvalues --- 0.45225 0.47334 0.71561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.13320231D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82439 -2.91771 0.85721 0.65353 -0.41743 Iteration 1 RMS(Cart)= 0.02413852 RMS(Int)= 0.00018354 Iteration 2 RMS(Cart)= 0.00021208 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 ClnCor: largest displacement from symmetrization is 8.11D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94375 0.00175 -0.00302 0.00259 -0.00043 3.94332 R2 4.34247 -0.00037 -0.00230 0.00000 -0.00230 4.34016 R3 3.95589 -0.00016 -0.00134 0.00047 -0.00087 3.95502 R4 4.34247 -0.00037 -0.00230 0.00000 -0.00230 4.34016 R5 4.35658 -0.00076 -0.00108 -0.00101 -0.00209 4.35449 R6 4.35658 -0.00076 -0.00108 -0.00101 -0.00209 4.35449 R7 4.30210 -0.00002 0.00022 -0.00063 -0.00040 4.30169 R8 4.30103 0.00002 -0.00015 0.00071 0.00056 4.30159 A1 1.92416 -0.00002 0.00180 0.00068 0.00252 1.92668 A2 2.12319 0.00013 -0.00077 -0.00106 -0.00184 2.12135 A3 1.92416 -0.00002 0.00180 0.00068 0.00252 1.92668 A4 1.91848 0.00012 -0.00008 -0.00011 -0.00019 1.91829 A5 1.57837 -0.00048 -0.00337 0.00032 -0.00306 1.57531 A6 1.91848 0.00012 -0.00008 -0.00011 -0.00019 1.91829 A7 1.57185 -0.00030 -0.00392 0.00078 -0.00314 1.56871 A8 1.92103 0.00014 0.00195 0.00052 0.00249 1.92352 A9 1.92672 -0.00012 0.00013 0.00003 0.00017 1.92690 A10 1.92103 0.00014 0.00195 0.00052 0.00249 1.92352 A11 1.92672 -0.00012 0.00013 0.00003 0.00017 1.92690 A12 2.11906 0.00014 -0.00099 -0.00129 -0.00228 2.11678 A13 1.56445 0.00039 0.00453 -0.00029 0.00422 1.56867 A14 1.56445 0.00039 0.00453 -0.00029 0.00422 1.56867 D1 -2.01545 0.00029 0.01602 0.00317 0.01922 -1.99623 D2 1.88074 0.00002 0.01555 0.00413 0.01967 1.90041 D3 -0.06387 0.00006 0.01697 0.00414 0.02110 -0.04277 D4 2.01545 -0.00029 -0.01602 -0.00317 -0.01922 1.99623 D5 0.06387 -0.00006 -0.01697 -0.00414 -0.02110 0.04277 D6 -1.88074 -0.00002 -0.01555 -0.00413 -0.01967 -1.90041 D7 0.06366 -0.00006 -0.01692 -0.00411 -0.02103 0.04263 D8 -1.88150 -0.00011 -0.01777 -0.00506 -0.02282 -1.90433 D9 2.01578 -0.00033 -0.01830 -0.00376 -0.02207 1.99371 D10 -0.06366 0.00006 0.01692 0.00411 0.02103 -0.04263 D11 1.88150 0.00011 0.01777 0.00506 0.02282 1.90433 D12 -2.01578 0.00033 0.01830 0.00376 0.02207 -1.99371 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.053360 0.001800 NO RMS Displacement 0.024105 0.001200 NO Predicted change in Energy=-3.685584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.462118 3.132931 -1.830001 2 13 0 1.897320 2.392467 0.037373 3 13 0 -0.121977 -0.139261 0.311157 4 17 0 2.159441 0.111807 0.106518 5 17 0 2.604515 3.245328 1.812975 6 17 0 -0.383458 2.143983 0.143216 7 35 0 -0.650820 -0.838945 2.411770 8 35 0 -0.974765 -1.173143 -1.528788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.086713 0.000000 3 Al 4.687147 3.249949 0.000000 4 Cl 3.601238 2.296715 2.304296 0.000000 5 Cl 3.647490 2.092907 4.598332 3.595697 0.000000 6 Cl 3.601238 2.296715 2.304296 3.255368 3.595697 7 Br 6.592329 4.751085 2.276358 3.757084 5.257095 8 Br 5.517715 4.838937 2.276304 3.761459 6.595568 6 7 8 6 Cl 0.000000 7 Br 3.757084 0.000000 8 Br 3.761459 3.967949 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.695020 -3.382925 0.000000 2 13 0 -0.053908 -2.244671 0.000000 3 13 0 0.043971 1.003804 0.000000 4 17 0 0.043971 -0.627277 -1.627684 5 17 0 -1.944528 -3.142343 0.000000 6 17 0 0.043971 -0.627277 1.627684 7 35 0 -1.942886 2.114752 0.000000 8 35 0 2.025051 2.124911 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4866130 0.2762368 0.2023541 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4985786820 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.70D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005331 Ang= -0.61 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41628591 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4239. 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 0.000354642 0.000474875 -0.001722469 2 13 -0.000506560 -0.000665131 0.001731228 3 13 0.000418671 0.000525054 -0.000064440 4 17 -0.000576096 0.000033113 0.000050140 5 17 0.000014343 0.000017149 0.000044203 6 17 0.000160125 -0.000555243 0.000039515 7 35 0.000025133 0.000030936 0.000028389 8 35 0.000109742 0.000139246 -0.000106566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731228 RMS 0.000584098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806030 RMS 0.000366750 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 4 5 6 7 8 9 10 11 12 13 DE= -3.48D-05 DEPred=-3.69D-06 R= 9.45D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 1.0003D+00 2.2070D-01 Trust test= 9.45D+00 RLast= 7.36D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00293 0.06296 0.08871 0.09769 0.13011 Eigenvalues --- 0.13325 0.15827 0.15843 0.15877 0.15917 Eigenvalues --- 0.16726 0.18775 0.19155 0.21895 0.43694 Eigenvalues --- 0.45214 0.47343 0.59545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.11386966D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72670 -2.54372 0.73596 0.39589 -0.31483 Iteration 1 RMS(Cart)= 0.03144567 RMS(Int)= 0.00032173 Iteration 2 RMS(Cart)= 0.00035848 RMS(Int)= 0.00007206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007206 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94332 0.00181 0.00462 0.00005 0.00467 3.94799 R2 4.34016 -0.00015 -0.00003 -0.00117 -0.00121 4.33895 R3 3.95502 0.00005 0.00005 -0.00033 -0.00028 3.95474 R4 4.34016 -0.00015 -0.00003 -0.00117 -0.00121 4.33895 R5 4.35449 -0.00058 -0.00105 -0.00165 -0.00270 4.35179 R6 4.35449 -0.00058 -0.00105 -0.00165 -0.00270 4.35179 R7 4.30169 0.00001 -0.00118 0.00116 -0.00002 4.30168 R8 4.30159 -0.00002 0.00071 -0.00089 -0.00018 4.30141 A1 1.92668 -0.00021 0.00075 -0.00127 -0.00049 1.92619 A2 2.12135 0.00023 0.00071 0.00048 0.00119 2.12254 A3 1.92668 -0.00021 0.00075 -0.00127 -0.00049 1.92619 A4 1.91829 0.00008 0.00011 0.00047 0.00062 1.91891 A5 1.57531 -0.00004 -0.00360 0.00131 -0.00247 1.57284 A6 1.91829 0.00008 0.00011 0.00047 0.00062 1.91891 A7 1.56871 0.00016 -0.00310 0.00152 -0.00177 1.56694 A8 1.92352 -0.00001 0.00236 -0.00029 0.00210 1.92562 A9 1.92690 -0.00022 -0.00159 -0.00069 -0.00225 1.92464 A10 1.92352 -0.00001 0.00236 -0.00029 0.00210 1.92562 A11 1.92690 -0.00022 -0.00159 -0.00069 -0.00225 1.92464 A12 2.11678 0.00027 0.00059 0.00064 0.00123 2.11801 A13 1.56867 -0.00006 0.00437 -0.00126 0.00288 1.57155 A14 1.56867 -0.00006 0.00437 -0.00126 0.00288 1.57155 D1 -1.99623 0.00027 0.02260 0.00452 0.02714 -1.96909 D2 1.90041 0.00007 0.02080 0.00457 0.02534 1.92574 D3 -0.04277 -0.00001 0.02206 0.00348 0.02554 -0.01723 D4 1.99623 -0.00027 -0.02260 -0.00452 -0.02714 1.96909 D5 0.04277 0.00001 -0.02206 -0.00348 -0.02554 0.01723 D6 -1.90041 -0.00007 -0.02080 -0.00457 -0.02534 -1.92574 D7 0.04263 0.00001 -0.02198 -0.00347 -0.02545 0.01718 D8 -1.90433 -0.00004 -0.02363 -0.00371 -0.02731 -1.93164 D9 1.99371 -0.00020 -0.02518 -0.00370 -0.02891 1.96480 D10 -0.04263 -0.00001 0.02198 0.00347 0.02545 -0.01718 D11 1.90433 0.00004 0.02363 0.00371 0.02731 1.93164 D12 -1.99371 0.00020 0.02518 0.00370 0.02891 -1.96480 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.062364 0.001800 NO RMS Displacement 0.031445 0.001200 NO Predicted change in Energy=-1.031293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.439147 3.104546 -1.849893 2 13 0 1.898378 2.393765 0.038770 3 13 0 -0.122659 -0.140221 0.317141 4 17 0 2.159147 0.114771 0.139520 5 17 0 2.627047 3.273900 1.792063 6 17 0 -0.379922 2.143886 0.176163 7 35 0 -0.676940 -0.871424 2.400380 8 35 0 -0.951825 -1.144055 -1.549923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.089184 0.000000 3 Al 4.667697 3.253178 0.000000 4 Cl 3.602071 2.296076 2.302869 0.000000 5 Cl 3.650730 2.092757 4.625202 3.595820 0.000000 6 Cl 3.602071 2.296076 2.302869 3.250465 3.595820 7 Br 6.601754 4.782355 2.276350 3.758651 5.335737 8 Br 5.444197 4.812876 2.276209 3.757260 6.595113 6 7 8 6 Cl 0.000000 7 Br 3.758651 0.000000 8 Br 3.757260 3.969229 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.770749 -3.319957 0.000000 2 13 0 -0.021825 -2.246939 0.000000 3 13 0 0.017610 1.006000 0.000000 4 17 0 0.017610 -0.625511 -1.625232 5 17 0 -1.878406 -3.212723 0.000000 6 17 0 0.017610 -0.625511 1.625232 7 35 0 -1.966240 2.122291 0.000000 8 35 0 2.002988 2.119284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4862487 0.2762113 0.2021871 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4420113889 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.72D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 -0.006566 Ang= -0.75 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41631505 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 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 0.000156650 0.000213505 -0.000968309 2 13 -0.000357359 -0.000467415 0.001121127 3 13 0.000391682 0.000491806 -0.000093447 4 17 -0.000123827 -0.000204283 -0.000003582 5 17 0.000030377 0.000037452 0.000030942 6 17 -0.000172006 -0.000165781 -0.000002887 7 35 0.000053604 0.000066902 0.000009605 8 35 0.000020880 0.000027815 -0.000093450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121127 RMS 0.000362267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989083 RMS 0.000249101 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 5 6 7 8 9 10 11 12 13 14 DE= -2.91D-05 DEPred=-1.03D-05 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 1.0003D+00 2.7835D-01 Trust test= 2.83D+00 RLast= 9.28D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.06025 0.08877 0.10002 0.13120 Eigenvalues --- 0.13220 0.15812 0.15817 0.15852 0.15887 Eigenvalues --- 0.16393 0.18852 0.19716 0.21146 0.37933 Eigenvalues --- 0.45206 0.47349 0.49056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.01092417D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35713 -2.62610 1.53078 -0.22412 -0.03769 Iteration 1 RMS(Cart)= 0.01967245 RMS(Int)= 0.00012543 Iteration 2 RMS(Cart)= 0.00014419 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 ClnCor: largest displacement from symmetrization is 3.03D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94799 0.00099 0.00446 0.00054 0.00500 3.95298 R2 4.33895 -0.00003 0.00057 -0.00094 -0.00037 4.33858 R3 3.95474 0.00005 0.00058 -0.00071 -0.00013 3.95461 R4 4.33895 -0.00003 0.00057 -0.00094 -0.00037 4.33858 R5 4.35179 -0.00032 -0.00080 -0.00166 -0.00247 4.34932 R6 4.35179 -0.00032 -0.00080 -0.00166 -0.00247 4.34932 R7 4.30168 -0.00003 0.00052 -0.00141 -0.00089 4.30078 R8 4.30141 0.00006 -0.00107 0.00242 0.00135 4.30276 A1 1.92619 -0.00024 -0.00254 -0.00023 -0.00278 1.92341 A2 2.12254 0.00015 0.00244 -0.00062 0.00182 2.12436 A3 1.92619 -0.00024 -0.00254 -0.00023 -0.00278 1.92341 A4 1.91891 0.00002 0.00072 0.00039 0.00111 1.92002 A5 1.57284 0.00031 0.00060 0.00069 0.00130 1.57415 A6 1.91891 0.00002 0.00072 0.00039 0.00111 1.92002 A7 1.56694 0.00045 0.00123 0.00101 0.00226 1.56920 A8 1.92562 -0.00013 0.00015 -0.00033 -0.00019 1.92543 A9 1.92464 -0.00015 -0.00247 0.00045 -0.00202 1.92263 A10 1.92562 -0.00013 0.00015 -0.00033 -0.00019 1.92543 A11 1.92464 -0.00015 -0.00247 0.00045 -0.00202 1.92263 A12 2.11801 0.00018 0.00284 -0.00075 0.00209 2.12010 A13 1.57155 -0.00038 -0.00081 -0.00084 -0.00163 1.56992 A14 1.57155 -0.00038 -0.00081 -0.00084 -0.00163 1.56992 D1 -1.96909 0.00015 0.01715 0.00077 0.01791 -1.95118 D2 1.92574 0.00013 0.01538 0.00151 0.01689 1.94263 D3 -0.01723 -0.00002 0.01426 0.00076 0.01502 -0.00221 D4 1.96909 -0.00015 -0.01715 -0.00077 -0.01791 1.95118 D5 0.01723 0.00002 -0.01426 -0.00076 -0.01502 0.00221 D6 -1.92574 -0.00013 -0.01538 -0.00151 -0.01689 -1.94263 D7 0.01718 0.00002 -0.01422 -0.00076 -0.01497 0.00220 D8 -1.93164 0.00000 -0.01488 -0.00075 -0.01564 -1.94727 D9 1.96480 0.00002 -0.01674 0.00020 -0.01654 1.94826 D10 -0.01718 -0.00002 0.01422 0.00076 0.01497 -0.00220 D11 1.93164 0.00000 0.01488 0.00075 0.01564 1.94727 D12 -1.96480 -0.00002 0.01674 -0.00020 0.01654 -1.94826 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.041321 0.001800 NO RMS Displacement 0.019700 0.001200 NO Predicted change in Energy=-2.752696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.421497 3.082679 -1.862017 2 13 0 1.897354 2.392429 0.041815 3 13 0 -0.121368 -0.138656 0.319912 4 17 0 2.160584 0.114738 0.159664 5 17 0 2.639710 3.289956 1.780405 6 17 0 -0.379916 2.144998 0.196327 7 35 0 -0.689757 -0.887322 2.392603 8 35 0 -0.935732 -1.123655 -1.564490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.091829 0.000000 3 Al 4.648008 3.249456 0.000000 4 Cl 3.600548 2.295878 2.301563 0.000000 5 Cl 3.654835 2.092688 4.638100 3.596995 0.000000 6 Cl 3.600548 2.295878 2.301563 3.252298 3.596995 7 Br 6.598682 4.793341 2.275877 3.756939 5.376783 8 Br 5.390061 4.792644 2.276924 3.754131 6.591819 6 7 8 6 Cl 0.000000 7 Br 3.756939 0.000000 8 Br 3.754131 3.971769 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.817682 -3.273323 0.000000 2 13 0 -0.003531 -2.244276 0.000000 3 13 0 0.001524 1.005176 0.000000 4 17 0 0.001524 -0.623576 -1.626149 5 17 0 -1.837097 -3.252928 0.000000 6 17 0 0.001524 -0.623576 1.626149 7 35 0 -1.981533 2.121914 0.000000 8 35 0 1.990228 2.113976 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4854938 0.2768267 0.2024194 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5326104902 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.68D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004202 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41632690 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4237. 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 0.000006363 0.000011133 -0.000175546 2 13 -0.000101036 -0.000132304 0.000325383 3 13 0.000179247 0.000230297 -0.000332388 4 17 -0.000028004 -0.000102231 0.000006484 5 17 0.000014032 0.000018024 -0.000025783 6 17 -0.000093417 -0.000049956 0.000007428 7 35 0.000002421 0.000001040 0.000110197 8 35 0.000020394 0.000023999 0.000084225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332388 RMS 0.000129774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219373 RMS 0.000094457 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 6 7 8 9 10 11 12 13 14 15 DE= -1.18D-05 DEPred=-2.75D-06 R= 4.30D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 1.0003D+00 1.7060D-01 Trust test= 4.30D+00 RLast= 5.69D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.05553 0.09044 0.09428 0.13194 Eigenvalues --- 0.13877 0.15412 0.15828 0.15841 0.15872 Eigenvalues --- 0.15888 0.18860 0.19723 0.20847 0.23575 Eigenvalues --- 0.45212 0.47350 0.48525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.10914739D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29544 -0.08524 -0.71396 0.68940 -0.18564 Iteration 1 RMS(Cart)= 0.00410482 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 ClnCor: largest displacement from symmetrization is 2.24D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95298 0.00017 0.00121 0.00018 0.00140 3.95438 R2 4.33858 -0.00001 0.00028 -0.00059 -0.00031 4.33827 R3 3.95461 -0.00001 0.00021 -0.00031 -0.00010 3.95451 R4 4.33858 -0.00001 0.00028 -0.00059 -0.00031 4.33827 R5 4.34932 -0.00013 -0.00022 -0.00105 -0.00127 4.34805 R6 4.34932 -0.00013 -0.00022 -0.00105 -0.00127 4.34805 R7 4.30078 0.00010 -0.00007 0.00120 0.00113 4.30191 R8 4.30276 -0.00009 -0.00002 -0.00084 -0.00086 4.30190 A1 1.92341 -0.00010 -0.00138 -0.00013 -0.00151 1.92190 A2 2.12436 0.00003 0.00080 -0.00030 0.00051 2.12486 A3 1.92341 -0.00010 -0.00138 -0.00013 -0.00151 1.92190 A4 1.92002 0.00002 0.00035 0.00032 0.00067 1.92069 A5 1.57415 0.00016 0.00136 0.00001 0.00140 1.57554 A6 1.92002 0.00002 0.00035 0.00032 0.00067 1.92069 A7 1.56920 0.00022 0.00158 0.00022 0.00183 1.57103 A8 1.92543 -0.00010 -0.00055 -0.00024 -0.00080 1.92463 A9 1.92263 -0.00001 -0.00068 0.00045 -0.00024 1.92239 A10 1.92543 -0.00010 -0.00055 -0.00024 -0.00080 1.92463 A11 1.92263 -0.00001 -0.00068 0.00045 -0.00024 1.92239 A12 2.12010 0.00003 0.00099 -0.00043 0.00056 2.12065 A13 1.56992 -0.00019 -0.00154 -0.00011 -0.00161 1.56831 A14 1.56992 -0.00019 -0.00154 -0.00011 -0.00161 1.56831 D1 -1.95118 0.00005 0.00428 -0.00032 0.00396 -1.94722 D2 1.94263 0.00009 0.00409 -0.00007 0.00403 1.94665 D3 -0.00221 0.00000 0.00313 -0.00047 0.00266 0.00045 D4 1.95118 -0.00005 -0.00428 0.00032 -0.00396 1.94722 D5 0.00221 0.00000 -0.00313 0.00047 -0.00266 -0.00045 D6 -1.94263 -0.00009 -0.00409 0.00007 -0.00403 -1.94665 D7 0.00220 0.00000 -0.00313 0.00047 -0.00265 -0.00045 D8 -1.94727 0.00003 -0.00308 0.00068 -0.00240 -1.94968 D9 1.94826 0.00008 -0.00332 0.00110 -0.00222 1.94604 D10 -0.00220 0.00000 0.00313 -0.00047 0.00265 0.00045 D11 1.94727 -0.00003 0.00308 -0.00068 0.00240 1.94968 D12 -1.94826 -0.00008 0.00332 -0.00110 0.00222 -1.94604 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.010896 0.001800 NO RMS Displacement 0.004108 0.001200 NO Predicted change in Energy=-1.101289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.416861 3.076913 -1.864030 2 13 0 1.896459 2.391282 0.043308 3 13 0 -0.120370 -0.137399 0.319461 4 17 0 2.161397 0.114065 0.163248 5 17 0 2.641776 3.292573 1.778616 6 17 0 -0.380688 2.145591 0.199934 7 35 0 -0.691106 -0.888982 2.391107 8 35 0 -0.931956 -1.118878 -1.567424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092569 0.000000 3 Al 4.640795 3.246243 0.000000 4 Cl 3.599109 2.295712 2.300891 0.000000 5 Cl 3.655950 2.092634 4.639321 3.597651 0.000000 6 Cl 3.599109 2.295712 2.300891 3.254327 3.597651 7 Br 6.594996 4.792472 2.276475 3.755827 5.382253 8 Br 5.376543 4.787026 2.276467 3.752893 6.590026 6 7 8 6 Cl 0.000000 7 Br 3.755827 0.000000 8 Br 3.752893 3.972509 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.825571 -3.262465 0.000000 2 13 0 -0.001439 -2.242231 0.000000 3 13 0 -0.000396 1.004012 0.000000 4 17 0 -0.001439 -0.622776 -1.627163 5 17 0 -1.830377 -3.259140 0.000000 6 17 0 -0.001439 -0.622776 1.627163 7 35 0 -1.984042 2.120919 0.000000 8 35 0 1.988456 2.111610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852118 0.2771815 0.2025974 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6449049855 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.65D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000685 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41632859 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 -0.000018549 -0.000023798 0.000032510 2 13 0.000025792 0.000031438 0.000046337 3 13 0.000050563 0.000064661 -0.000076966 4 17 -0.000041755 -0.000015009 0.000023463 5 17 0.000001281 0.000002173 -0.000031547 6 17 -0.000005023 -0.000044363 0.000022933 7 35 0.000020374 0.000025703 -0.000011574 8 35 -0.000032683 -0.000040804 -0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076966 RMS 0.000034423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056565 RMS 0.000031119 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.69D-06 DEPred=-1.10D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.0003D+00 3.5335D-02 Trust test= 1.54D+00 RLast= 1.18D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00215 0.05492 0.07237 0.09575 0.12616 Eigenvalues --- 0.13270 0.15848 0.15858 0.15891 0.15897 Eigenvalues --- 0.16438 0.18868 0.19274 0.19744 0.23349 Eigenvalues --- 0.45217 0.47350 0.49006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.46283545D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10283 0.02385 -0.32376 0.31756 -0.12048 Iteration 1 RMS(Cart)= 0.00098625 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95438 -0.00004 -0.00020 0.00008 -0.00012 3.95426 R2 4.33827 0.00001 -0.00012 -0.00006 -0.00018 4.33809 R3 3.95451 -0.00002 -0.00008 -0.00004 -0.00012 3.95438 R4 4.33827 0.00001 -0.00012 -0.00006 -0.00018 4.33809 R5 4.34805 -0.00004 -0.00016 -0.00024 -0.00041 4.34765 R6 4.34805 -0.00004 -0.00016 -0.00024 -0.00041 4.34765 R7 4.30191 -0.00002 -0.00004 -0.00006 -0.00010 4.30181 R8 4.30190 0.00003 0.00018 0.00006 0.00025 4.30215 A1 1.92190 -0.00001 -0.00011 -0.00019 -0.00029 1.92160 A2 2.12486 -0.00001 -0.00017 0.00010 -0.00007 2.12479 A3 1.92190 -0.00001 -0.00011 -0.00019 -0.00029 1.92160 A4 1.92069 0.00002 0.00006 0.00019 0.00025 1.92094 A5 1.57554 -0.00001 0.00043 -0.00018 0.00025 1.57579 A6 1.92069 0.00002 0.00006 0.00019 0.00025 1.92094 A7 1.57103 0.00002 0.00044 -0.00009 0.00035 1.57138 A8 1.92463 -0.00005 -0.00022 -0.00026 -0.00048 1.92414 A9 1.92239 0.00005 0.00019 0.00028 0.00046 1.92285 A10 1.92463 -0.00005 -0.00022 -0.00026 -0.00048 1.92414 A11 1.92239 0.00005 0.00019 0.00028 0.00046 1.92285 A12 2.12065 -0.00002 -0.00019 0.00004 -0.00016 2.12049 A13 1.56831 0.00000 -0.00043 0.00014 -0.00030 1.56801 A14 1.56831 0.00000 -0.00043 0.00014 -0.00030 1.56801 D1 -1.94722 0.00003 -0.00036 0.00005 -0.00030 -1.94752 D2 1.94665 0.00003 -0.00007 -0.00009 -0.00016 1.94649 D3 0.00045 0.00001 -0.00032 -0.00025 -0.00056 -0.00011 D4 1.94722 -0.00003 0.00036 -0.00005 0.00030 1.94752 D5 -0.00045 -0.00001 0.00032 0.00025 0.00056 0.00011 D6 -1.94665 -0.00003 0.00007 0.00009 0.00016 -1.94649 D7 -0.00045 -0.00001 0.00031 0.00025 0.00056 0.00011 D8 -1.94968 0.00004 0.00040 0.00061 0.00101 -1.94866 D9 1.94604 0.00006 0.00071 0.00055 0.00126 1.94730 D10 0.00045 0.00001 -0.00031 -0.00025 -0.00056 -0.00011 D11 1.94968 -0.00004 -0.00040 -0.00061 -0.00101 1.94866 D12 -1.94604 -0.00006 -0.00071 -0.00055 -0.00126 -1.94730 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.443551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.417095 3.077192 -1.863258 2 13 0 1.896301 2.391076 0.043729 3 13 0 -0.120156 -0.137119 0.318796 4 17 0 2.161435 0.113914 0.162489 5 17 0 2.641309 3.291977 1.779295 6 17 0 -0.380857 2.145606 0.199178 7 35 0 -0.689942 -0.887525 2.391070 8 35 0 -0.932812 -1.119955 -1.567079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092506 0.000000 3 Al 4.640129 3.245540 0.000000 4 Cl 3.598615 2.295619 2.300675 0.000000 5 Cl 3.655763 2.092570 4.638690 3.597836 0.000000 6 Cl 3.598615 2.295619 2.300675 3.254591 3.597836 7 Br 6.593328 4.790396 2.276420 3.754971 5.379567 8 Br 5.378256 4.788102 2.276598 3.753425 6.590728 6 7 8 6 Cl 0.000000 7 Br 3.754971 0.000000 8 Br 3.753425 3.972399 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.826647 -3.261689 0.000000 2 13 0 -0.000534 -2.241889 0.000000 3 13 0 -0.000283 1.003651 0.000000 4 17 0 -0.000283 -0.622699 -1.627296 5 17 0 -1.829115 -3.259308 0.000000 6 17 0 -0.000283 -0.622699 1.627296 7 35 0 -1.985310 2.117991 0.000000 8 35 0 1.987087 2.114174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852242 0.2772272 0.2026288 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6885369147 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.65D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000340 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41632882 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 -0.000007700 -0.000009739 0.000005732 2 13 0.000041163 0.000051025 0.000026799 3 13 0.000005094 0.000007827 -0.000080438 4 17 -0.000032388 -0.000011165 0.000016195 5 17 0.000001396 0.000001983 -0.000013104 6 17 -0.000003466 -0.000034278 0.000015777 7 35 0.000005824 0.000007082 0.000011430 8 35 -0.000009923 -0.000012735 0.000017609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080438 RMS 0.000025491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037534 RMS 0.000019790 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.24D-07 DEPred=-1.44D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.97D-03 DXMaxT set to 5.95D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00227 0.04292 0.06484 0.10099 0.10809 Eigenvalues --- 0.13312 0.15807 0.15854 0.15860 0.15895 Eigenvalues --- 0.15898 0.18136 0.18908 0.21070 0.22869 Eigenvalues --- 0.45218 0.47350 0.47832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.03878997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80306 -0.72769 -0.17910 0.17068 -0.06695 Iteration 1 RMS(Cart)= 0.00057858 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000653 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95426 -0.00001 -0.00020 0.00013 -0.00007 3.95420 R2 4.33809 0.00002 -0.00021 0.00022 0.00002 4.33811 R3 3.95438 -0.00001 -0.00011 -0.00002 -0.00013 3.95426 R4 4.33809 0.00002 -0.00021 0.00022 0.00002 4.33811 R5 4.34765 -0.00002 -0.00035 0.00013 -0.00022 4.34743 R6 4.34765 -0.00002 -0.00035 0.00013 -0.00022 4.34743 R7 4.30181 0.00001 0.00009 0.00007 0.00017 4.30198 R8 4.30215 -0.00001 -0.00002 -0.00008 -0.00010 4.30205 A1 1.92160 0.00000 -0.00009 -0.00012 -0.00021 1.92140 A2 2.12479 0.00000 -0.00013 0.00012 -0.00001 2.12478 A3 1.92160 0.00000 -0.00009 -0.00012 -0.00021 1.92140 A4 1.92094 0.00001 0.00018 0.00008 0.00026 1.92120 A5 1.57579 -0.00004 0.00000 -0.00010 -0.00012 1.57567 A6 1.92094 0.00001 0.00018 0.00008 0.00026 1.92120 A7 1.57138 -0.00002 0.00007 -0.00006 -0.00001 1.57137 A8 1.92414 -0.00002 -0.00029 -0.00016 -0.00045 1.92369 A9 1.92285 0.00004 0.00041 0.00013 0.00054 1.92339 A10 1.92414 -0.00002 -0.00029 -0.00016 -0.00045 1.92369 A11 1.92285 0.00004 0.00041 0.00013 0.00054 1.92339 A12 2.12049 -0.00001 -0.00022 0.00008 -0.00014 2.12035 A13 1.56801 0.00003 0.00000 0.00008 0.00007 1.56807 A14 1.56801 0.00003 0.00000 0.00008 0.00007 1.56807 D1 -1.94752 0.00002 0.00001 0.00016 0.00018 -1.94735 D2 1.94649 0.00001 0.00012 0.00003 0.00014 1.94664 D3 -0.00011 0.00001 -0.00010 -0.00002 -0.00012 -0.00023 D4 1.94752 -0.00002 -0.00001 -0.00016 -0.00018 1.94735 D5 0.00011 -0.00001 0.00010 0.00002 0.00012 0.00023 D6 -1.94649 -0.00001 -0.00012 -0.00003 -0.00014 -1.94664 D7 0.00011 -0.00001 0.00010 0.00002 0.00012 0.00023 D8 -1.94866 0.00002 0.00043 0.00025 0.00068 -1.94799 D9 1.94730 0.00003 0.00063 0.00016 0.00078 1.94808 D10 -0.00011 0.00001 -0.00010 -0.00002 -0.00012 -0.00023 D11 1.94866 -0.00002 -0.00043 -0.00025 -0.00068 1.94799 D12 -1.94730 -0.00003 -0.00063 -0.00016 -0.00078 -1.94808 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-7.058482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0925 -DE/DX = 0.0 ! ! R2 R(2,4) 2.2956 -DE/DX = 0.0 ! ! R3 R(2,5) 2.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 2.2956 -DE/DX = 0.0 ! ! R5 R(3,4) 2.3007 -DE/DX = 0.0 ! ! R6 R(3,6) 2.3007 -DE/DX = 0.0 ! ! R7 R(3,7) 2.2764 -DE/DX = 0.0 ! ! R8 R(3,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(1,2,4) 110.0999 -DE/DX = 0.0 ! ! A2 A(1,2,5) 121.7414 -DE/DX = 0.0 ! ! A3 A(1,2,6) 110.0999 -DE/DX = 0.0 ! ! A4 A(4,2,5) 110.0619 -DE/DX = 0.0 ! ! A5 A(4,2,6) 90.2861 -DE/DX = 0.0 ! ! A6 A(5,2,6) 110.0619 -DE/DX = 0.0 ! ! A7 A(4,3,6) 90.0333 -DE/DX = 0.0 ! ! A8 A(4,3,7) 110.2452 -DE/DX = 0.0 ! ! A9 A(4,3,8) 110.1712 -DE/DX = 0.0 ! ! A10 A(6,3,7) 110.2452 -DE/DX = 0.0 ! ! A11 A(6,3,8) 110.1712 -DE/DX = 0.0 ! ! A12 A(7,3,8) 121.4953 -DE/DX = 0.0 ! ! A13 A(2,4,3) 89.8403 -DE/DX = 0.0 ! ! A14 A(2,6,3) 89.8403 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) -111.5849 -DE/DX = 0.0 ! ! D2 D(5,2,4,3) 111.5258 -DE/DX = 0.0 ! ! D3 D(6,2,4,3) -0.0063 -DE/DX = 0.0 ! ! D4 D(1,2,6,3) 111.5849 -DE/DX = 0.0 ! ! D5 D(4,2,6,3) 0.0063 -DE/DX = 0.0 ! ! D6 D(5,2,6,3) -111.5258 -DE/DX = 0.0 ! ! D7 D(6,3,4,2) 0.0063 -DE/DX = 0.0 ! ! D8 D(7,3,4,2) -111.6501 -DE/DX = 0.0 ! ! D9 D(8,3,4,2) 111.5721 -DE/DX = 0.0 ! ! D10 D(4,3,6,2) -0.0063 -DE/DX = 0.0 ! ! D11 D(7,3,6,2) 111.6501 -DE/DX = 0.0 ! ! D12 D(8,3,6,2) -111.5721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.417095 3.077192 -1.863258 2 13 0 1.896301 2.391076 0.043729 3 13 0 -0.120156 -0.137119 0.318796 4 17 0 2.161435 0.113914 0.162489 5 17 0 2.641309 3.291977 1.779295 6 17 0 -0.380857 2.145606 0.199178 7 35 0 -0.689942 -0.887525 2.391070 8 35 0 -0.932812 -1.119955 -1.567079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092506 0.000000 3 Al 4.640129 3.245540 0.000000 4 Cl 3.598615 2.295619 2.300675 0.000000 5 Cl 3.655763 2.092570 4.638690 3.597836 0.000000 6 Cl 3.598615 2.295619 2.300675 3.254591 3.597836 7 Br 6.593328 4.790396 2.276420 3.754971 5.379567 8 Br 5.378256 4.788102 2.276598 3.753425 6.590728 6 7 8 6 Cl 0.000000 7 Br 3.754971 0.000000 8 Br 3.753425 3.972399 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.826647 -3.261689 0.000000 2 13 0 -0.000534 -2.241889 0.000000 3 13 0 -0.000283 1.003651 0.000000 4 17 0 -0.000283 -0.622699 -1.627296 5 17 0 -1.829115 -3.259308 0.000000 6 17 0 -0.000283 -0.622699 1.627296 7 35 0 -1.985310 2.117991 0.000000 8 35 0 1.987087 2.114174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852242 0.2772272 0.2026288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53679-101.53676 -56.16368 Alpha occ. eigenvalues -- -56.16304 -9.52747 -9.52742 -9.47055 -9.47051 Alpha occ. eigenvalues -- -7.28545 -7.28543 -7.28456 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23017 -7.23013 -7.22552 -7.22548 Alpha occ. eigenvalues -- -7.22530 -7.22526 -4.25259 -4.24981 -2.80634 Alpha occ. eigenvalues -- -2.80561 -2.80424 -2.80406 -2.80311 -2.80120 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84027 -0.83103 -0.78530 Alpha occ. eigenvalues -- -0.77561 -0.51171 -0.50781 -0.46387 -0.43366 Alpha occ. eigenvalues -- -0.43027 -0.41228 -0.40215 -0.40135 -0.39692 Alpha occ. eigenvalues -- -0.36822 -0.35839 -0.35682 -0.34650 -0.33993 Alpha occ. eigenvalues -- -0.33073 -0.32877 -0.31900 -0.31307 Alpha virt. eigenvalues -- -0.06637 -0.04450 -0.03246 0.01248 0.02153 Alpha virt. eigenvalues -- 0.02848 0.02957 0.05101 0.08385 0.11548 Alpha virt. eigenvalues -- 0.13460 0.14632 0.14969 0.17044 0.18288 Alpha virt. eigenvalues -- 0.19594 0.27891 0.32452 0.32608 0.33290 Alpha virt. eigenvalues -- 0.34199 0.36330 0.36671 0.37535 0.37802 Alpha virt. eigenvalues -- 0.41403 0.43044 0.43276 0.47050 0.48980 Alpha virt. eigenvalues -- 0.51585 0.51792 0.52025 0.53838 0.54725 Alpha virt. eigenvalues -- 0.54976 0.55363 0.55510 0.57967 0.60433 Alpha virt. eigenvalues -- 0.62337 0.62496 0.63292 0.64101 0.65909 Alpha virt. eigenvalues -- 0.66315 0.69522 0.75099 0.79520 0.80654 Alpha virt. eigenvalues -- 0.81895 0.82488 0.84962 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85259 0.85683 0.89877 0.92669 0.96404 Alpha virt. eigenvalues -- 0.98027 1.01107 1.05242 1.06965 1.09208 Alpha virt. eigenvalues -- 1.14479 1.24646 1.27718 19.30652 19.39591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817346 0.423966 -0.003779 -0.018326 -0.017265 -0.018326 2 Al 0.423966 11.269316 -0.045357 0.204388 0.423939 0.204388 3 Al -0.003779 -0.045357 11.316448 0.193766 -0.003770 0.193766 4 Cl -0.018326 0.204388 0.193766 16.883948 -0.018369 -0.050064 5 Cl -0.017265 0.423939 -0.003770 -0.018369 16.817573 -0.018369 6 Cl -0.018326 0.204388 0.193766 -0.050064 -0.018369 16.883948 7 Br -0.000002 -0.002445 0.443919 -0.018217 -0.000004 -0.018217 8 Br -0.000004 -0.002413 0.443816 -0.018288 -0.000002 -0.018288 7 8 1 Cl -0.000002 -0.000004 2 Al -0.002445 -0.002413 3 Al 0.443919 0.443816 4 Cl -0.018217 -0.018288 5 Cl -0.000004 -0.000002 6 Cl -0.018217 -0.018288 7 Br 6.762718 -0.017702 8 Br -0.017702 6.763230 Mulliken charges: 1 1 Cl -0.183608 2 Al 0.524220 3 Al 0.461191 4 Cl -0.158837 5 Cl -0.183732 6 Cl -0.158837 7 Br -0.150049 8 Br -0.150349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183608 2 Al 0.524220 3 Al 0.461191 4 Cl -0.158837 5 Cl -0.183732 6 Cl -0.158837 7 Br -0.150049 8 Br -0.150349 Electronic spatial extent (au): = 3014.6747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.1893 Z= 0.0000 Tot= 0.1893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6652 YY= -116.6141 ZZ= -102.9038 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2708 YY= -5.2197 ZZ= 8.4906 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0607 YYY= 159.6511 ZZZ= 0.0000 XYY= 0.0252 XXY= 52.6439 XXZ= 0.0000 XZZ= 0.0194 YZZ= 45.4357 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1366.0822 YYYY= -3215.2765 ZZZZ= -521.3787 XXXY= -0.1036 XXXZ= 0.0000 YYYX= -0.1135 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -778.4365 XXZZ= -322.9852 YYZZ= -587.9380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0099 N-N= 8.306885369147D+02 E-N=-7.244820781456D+03 KE= 2.329924947123D+03 Symmetry A' KE= 1.735906764715D+03 Symmetry A" KE= 5.940181824078D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014 \0\\# opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read\ \Al2Br2Cl4_CN_1\\0,1\Cl,2.4170947355,3.077192407,-1.8632580693\Al,1.89 63007952,2.3910764204,0.0437288271\Al,-0.1201556806,-0.1371191683,0.31 8795551\Cl,2.161435126,0.1139143365,0.1624888775\Cl,2.6413091188,3.291 9771933,1.7792953606\Cl,-0.3808568617,2.145605681,0.1991779863\Br,-0.6 899422552,-0.8875253528,2.3910701097\Br,-0.9328118021,-1.1199545339,-1 .5670785786\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4163288\RMSD =7.800e-09\RMSF=2.549e-05\Dipole=0.0463229,0.058061,-0.0053351\Quadrup ole=2.3438448,0.0957952,-2.4396401,-4.9659657,-0.0059103,0.1506544\PG= CS [SG(Al2Br2Cl2),X(Cl2)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 9 minutes 53.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:48:25 2014.