Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66435/Gau-4719.inp -scrdir=/home/scan-user-1/run/66435/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967046.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- lm2510_dimer4_transBr --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -4.81611 1.18073 -0.2774 Al -1.66218 2.21687 -0.03424 Cl -5.72818 0.8984 -2.30373 Cl -3.89066 3.23019 -0.13666 Cl -2.65906 0.09985 -0.08964 Br -6.13029 0.68 1.65503 Cl -0.44919 2.63701 1.80145 Br -0.19059 2.53758 -1.88995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.2531 estimate D2E/DX2 ! ! R3 R(1,5) 2.42 estimate D2E/DX2 ! ! R4 R(1,6) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.4502 estimate D2E/DX2 ! ! R6 R(2,5) 2.3406 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.7795 estimate D2E/DX2 ! ! A2 A(3,1,5) 112.137 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.7588 estimate D2E/DX2 ! ! A4 A(4,1,5) 92.0241 estimate D2E/DX2 ! ! A5 A(4,1,6) 111.4641 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.5 estimate D2E/DX2 ! ! A7 A(4,2,5) 89.1809 estimate D2E/DX2 ! ! A8 A(4,2,7) 116.6924 estimate D2E/DX2 ! ! A9 A(4,2,8) 118.1685 estimate D2E/DX2 ! ! A10 A(5,2,7) 114.8137 estimate D2E/DX2 ! ! A11 A(5,2,8) 111.4215 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.1233 estimate D2E/DX2 ! ! A13 A(1,4,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,5,2) 88.7097 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -112.2309 estimate D2E/DX2 ! ! D2 D(5,1,4,2) 2.1882 estimate D2E/DX2 ! ! D3 D(6,1,4,2) 114.0767 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 110.0385 estimate D2E/DX2 ! ! D5 D(4,1,5,2) -2.2912 estimate D2E/DX2 ! ! D6 D(6,1,5,2) -115.9282 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -2.2612 estimate D2E/DX2 ! ! D8 D(7,2,4,1) -119.8154 estimate D2E/DX2 ! ! D9 D(8,2,4,1) 111.7352 estimate D2E/DX2 ! ! D10 D(4,2,5,1) 2.1058 estimate D2E/DX2 ! ! D11 D(7,2,5,1) 121.3367 estimate D2E/DX2 ! ! D12 D(8,2,5,1) -117.9961 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.816106 1.180735 -0.277401 2 13 0 -1.662185 2.216874 -0.034238 3 17 0 -5.728182 0.898401 -2.303729 4 17 0 -3.890664 3.230189 -0.136656 5 17 0 -2.659062 0.099850 -0.089639 6 35 0 -6.130285 0.680003 1.655033 7 17 0 -0.449193 2.637010 1.801447 8 35 0 -0.190589 2.537576 -1.889947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.328653 0.000000 3 Cl 2.240000 4.839555 0.000000 4 Cl 2.253112 2.450188 3.675583 0.000000 5 Cl 2.420001 2.340646 3.867734 3.364235 0.000000 6 Br 2.390000 5.017921 3.985120 3.837903 3.928085 7 Cl 5.050967 2.240000 6.909627 3.993974 3.859652 8 Br 5.082985 2.390000 5.789909 4.152626 3.908577 6 7 8 6 Br 0.000000 7 Cl 6.010501 0.000000 8 Br 7.162224 3.701776 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.614289 0.563839 0.021749 2 13 0 1.529069 -0.530106 0.071894 3 17 0 -2.012257 2.768180 0.031792 4 17 0 -0.210192 0.034885 1.702591 5 17 0 0.017642 -0.060570 -1.652562 6 35 0 -3.470035 -0.939246 -0.073357 7 17 0 2.293425 -2.635405 0.104693 8 35 0 3.458645 0.874702 -0.052017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5916794 0.1978814 0.1677916 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 784.0515831582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38893401 A.U. after 12 cycles Convg = 0.9153D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.61106-101.60431-101.53804-101.53668 -56.19470 Alpha occ. eigenvalues -- -56.18859 -9.54540 -9.53796 -9.46939 -9.46808 Alpha occ. eigenvalues -- -7.30357 -7.30267 -7.29906 -7.29610 -7.29537 Alpha occ. eigenvalues -- -7.29167 -7.22970 -7.22849 -7.22430 -7.22410 Alpha occ. eigenvalues -- -7.22304 -7.22264 -4.27654 -4.27160 -2.83096 Alpha occ. eigenvalues -- -2.82942 -2.82826 -2.82599 -2.82488 -2.82301 Alpha occ. eigenvalues -- -0.91578 -0.89513 -0.82355 -0.82228 -0.77419 Alpha occ. eigenvalues -- -0.77115 -0.51485 -0.51159 -0.46622 -0.43405 Alpha occ. eigenvalues -- -0.42491 -0.42210 -0.40839 -0.40629 -0.38007 Alpha occ. eigenvalues -- -0.36944 -0.34718 -0.34429 -0.34245 -0.34228 Alpha occ. eigenvalues -- -0.32182 -0.31812 -0.31780 -0.31161 Alpha virt. eigenvalues -- -0.11407 -0.09381 -0.04917 -0.01289 -0.00310 Alpha virt. eigenvalues -- 0.00456 0.01401 0.01789 0.07688 0.11197 Alpha virt. eigenvalues -- 0.12525 0.13556 0.14367 0.15696 0.17016 Alpha virt. eigenvalues -- 0.18861 0.28308 0.31319 0.33293 0.34042 Alpha virt. eigenvalues -- 0.34311 0.35887 0.36465 0.37620 0.39061 Alpha virt. eigenvalues -- 0.42909 0.44078 0.45880 0.48096 0.48566 Alpha virt. eigenvalues -- 0.48895 0.50315 0.50925 0.51616 0.52291 Alpha virt. eigenvalues -- 0.53032 0.53527 0.54862 0.56534 0.58722 Alpha virt. eigenvalues -- 0.59546 0.60421 0.60980 0.62422 0.64093 Alpha virt. eigenvalues -- 0.64412 0.67465 0.72098 0.78955 0.79505 Alpha virt. eigenvalues -- 0.80467 0.83213 0.84322 0.84886 0.85905 Alpha virt. eigenvalues -- 0.85985 0.86176 0.86857 0.91567 0.91736 Alpha virt. eigenvalues -- 0.92408 0.93773 0.99701 1.02201 1.06045 Alpha virt. eigenvalues -- 1.10559 1.16770 1.17994 19.04420 19.20765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287704 -0.049383 0.369345 0.211122 0.165831 0.410381 2 Al -0.049383 11.295493 -0.004263 0.158398 0.193631 -0.003585 3 Cl 0.369345 -0.004263 16.931799 -0.016342 -0.010596 -0.013866 4 Cl 0.211122 0.158398 -0.016342 16.894140 -0.040538 -0.016137 5 Cl 0.165831 0.193631 -0.010596 -0.040538 16.930700 -0.013402 6 Br 0.410381 -0.003585 -0.013866 -0.016137 -0.013402 6.824761 7 Cl -0.004151 0.365743 0.000000 -0.007607 -0.010519 0.000004 8 Br -0.004192 0.408019 0.000011 -0.007941 -0.014135 -0.000001 7 8 1 Al -0.004151 -0.004192 2 Al 0.365743 0.408019 3 Cl 0.000000 0.000011 4 Cl -0.007607 -0.007941 5 Cl -0.010519 -0.014135 6 Br 0.000004 -0.000001 7 Cl 16.931262 -0.027207 8 Br -0.027207 6.826900 Mulliken atomic charges: 1 1 Al 0.613343 2 Al 0.635947 3 Cl -0.256089 4 Cl -0.175095 5 Cl -0.200972 6 Br -0.188156 7 Cl -0.247525 8 Br -0.181454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.613343 2 Al 0.635947 3 Cl -0.256089 4 Cl -0.175095 5 Cl -0.200972 6 Br -0.188156 7 Cl -0.247525 8 Br -0.181454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2952.8858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3586 Y= -0.0513 Z= 0.3799 Tot= 0.5249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.2833 YY= -118.1346 ZZ= -103.4955 XY= 2.5484 XZ= 0.0553 YZ= 0.0172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3121 YY= -3.1635 ZZ= 11.4756 XY= 2.5484 XZ= 0.0553 YZ= 0.0172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7772 YYY= -4.5552 ZZZ= -3.3781 XYY= 0.0899 XXY= 1.7558 XXZ= -0.9406 XZZ= -0.1306 YZZ= -0.7761 YYZ= -2.3561 XYZ= 0.5544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3623.2938 YYYY= -1505.8198 ZZZZ= -547.7769 XXXY= 244.5359 XXXZ= -5.5648 YYYX= 264.4896 YYYZ= 2.9909 ZZZX= 2.2024 ZZZY= 0.8836 XXYY= -858.5251 XXZZ= -661.6816 YYZZ= -341.0969 XXYZ= 1.0372 YYXZ= -1.6057 ZZXY= 67.5185 N-N= 7.840515831582D+02 E-N=-7.150263473157D+03 KE= 2.329224649837D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.021227369 -0.015984451 -0.010577286 2 13 0.027621684 0.003637884 0.008286087 3 17 0.016604090 0.003696839 0.032253166 4 17 0.017452475 -0.005556934 0.000892745 5 17 -0.008419307 0.018656497 -0.000813630 6 35 0.014522872 0.004818751 -0.019684142 7 17 -0.026288266 -0.006722870 -0.024206592 8 35 -0.020266179 -0.002545715 0.013849653 ------------------------------------------------------------------- Cartesian Forces: Max 0.032253166 RMS 0.016203369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036402718 RMS 0.012157786 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00354 0.08882 0.08882 0.09263 0.10578 Eigenvalues --- 0.11846 0.13426 0.13751 0.13980 0.14155 Eigenvalues --- 0.14225 0.15510 0.15963 0.16296 0.17088 Eigenvalues --- 0.17088 0.17883 0.25000 RFO step: Lambda=-3.03795984D-02 EMin= 3.53619583D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.06389063 RMS(Int)= 0.00067573 Iteration 2 RMS(Cart)= 0.00104144 RMS(Int)= 0.00009880 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00009880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03640 0.00000 -0.12517 -0.12517 4.10782 R2 4.25776 0.00119 0.00000 0.00128 0.00123 4.25899 R3 4.57314 -0.01383 0.00000 -0.07153 -0.07154 4.50160 R4 4.51645 -0.02491 0.00000 -0.14462 -0.14462 4.37182 R5 4.63018 -0.01663 0.00000 -0.08276 -0.08275 4.54743 R6 4.42318 -0.01201 0.00000 -0.04741 -0.04736 4.37582 R7 4.23299 -0.03533 0.00000 -0.12149 -0.12149 4.11149 R8 4.51645 -0.02357 0.00000 -0.13686 -0.13686 4.37959 A1 1.91601 0.00169 0.00000 0.00589 0.00575 1.92177 A2 1.95716 -0.00283 0.00000 -0.01190 -0.01190 1.94526 A3 2.07273 0.00237 0.00000 0.01028 0.01019 2.08292 A4 1.60612 -0.00314 0.00000 -0.01392 -0.01400 1.59212 A5 1.94541 0.00132 0.00000 0.00609 0.00605 1.95146 A6 1.91114 -0.00075 0.00000 -0.00227 -0.00224 1.90889 A7 1.55650 0.00035 0.00000 -0.00091 -0.00093 1.55557 A8 2.03667 -0.00857 0.00000 -0.03165 -0.03182 2.00485 A9 2.06243 -0.00846 0.00000 -0.02912 -0.02918 2.03325 A10 2.00388 -0.00227 0.00000 -0.00841 -0.00874 1.99514 A11 1.94467 -0.00009 0.00000 0.00319 0.00301 1.94768 A12 1.85220 0.01581 0.00000 0.05562 0.05546 1.90766 A13 1.57080 0.00037 0.00000 0.00385 0.00381 1.57460 A14 1.54828 0.00243 0.00000 0.01103 0.01118 1.55946 D1 -1.95880 0.00403 0.00000 0.01664 0.01672 -1.94208 D2 0.03819 0.00003 0.00000 -0.00075 -0.00077 0.03742 D3 1.99101 -0.00191 0.00000 -0.00813 -0.00822 1.98280 D4 1.92053 -0.00014 0.00000 -0.00120 -0.00113 1.91941 D5 -0.03999 0.00001 0.00000 0.00109 0.00110 -0.03889 D6 -2.02333 -0.00001 0.00000 0.00056 0.00057 -2.02276 D7 -0.03947 -0.00002 0.00000 0.00095 0.00098 -0.03849 D8 -2.09117 0.00450 0.00000 0.01889 0.01870 -2.07247 D9 1.95015 -0.00181 0.00000 -0.00237 -0.00231 1.94784 D10 0.03675 0.00014 0.00000 -0.00031 -0.00034 0.03642 D11 2.11772 -0.00990 0.00000 -0.03853 -0.03853 2.07919 D12 -2.05942 0.00927 0.00000 0.03130 0.03138 -2.02804 Item Value Threshold Converged? Maximum Force 0.036403 0.000450 NO RMS Force 0.012158 0.000300 NO Maximum Displacement 0.179417 0.001800 NO RMS Displacement 0.063661 0.001200 NO Predicted change in Energy=-1.516369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.796809 1.187786 -0.272688 2 13 0 -1.662289 2.203587 -0.039414 3 17 0 -5.665238 0.901084 -2.244712 4 17 0 -3.839661 3.223623 -0.136037 5 17 0 -2.674307 0.121523 -0.091898 6 35 0 -6.060670 0.704476 1.603799 7 17 0 -0.541762 2.609308 1.780893 8 35 0 -0.285532 2.529251 -1.875073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.303253 0.000000 3 Cl 2.173763 4.752205 0.000000 4 Cl 2.253761 2.406399 3.629522 0.000000 5 Cl 2.382145 2.315583 3.766695 3.314065 0.000000 6 Br 2.313469 4.928817 3.873766 3.782329 3.831799 7 Cl 4.933897 2.175709 6.735988 3.863695 3.774145 8 Br 4.971799 2.317577 5.632832 4.017242 3.831855 6 7 8 6 Br 0.000000 7 Cl 5.841069 0.000000 8 Br 6.984596 3.665809 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.592196 0.555099 0.028453 2 13 0 1.526238 -0.534150 0.048238 3 17 0 -1.957544 2.697939 0.030424 4 17 0 -0.156814 0.012263 1.679043 5 17 0 0.004880 -0.054982 -1.630392 6 35 0 -3.387658 -0.900972 -0.062697 7 17 0 2.197913 -2.603267 0.084550 8 35 0 3.369203 0.867956 -0.045263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6144537 0.2079759 0.1762300 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0634056565 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4145. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40586450 A.U. after 11 cycles Convg = 0.5024D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4145. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010536874 -0.011326233 -0.010697100 2 13 0.014600538 0.002719627 0.008966039 3 17 0.010610882 0.002427532 0.019927674 4 17 0.013912938 -0.002212597 0.000722105 5 17 -0.005881271 0.011838854 -0.000605681 6 35 0.006048173 0.002008257 -0.007656680 7 17 -0.017822623 -0.004513015 -0.014720728 8 35 -0.010931764 -0.000942425 0.004064370 ------------------------------------------------------------------- Cartesian Forces: Max 0.019927674 RMS 0.009864200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022637700 RMS 0.007629819 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-02 DEPred=-1.52D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1557D-01 Trust test= 1.12D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.07936 0.08887 0.09581 0.10928 Eigenvalues --- 0.11814 0.12580 0.13665 0.13778 0.13826 Eigenvalues --- 0.13986 0.14064 0.16166 0.16311 0.16381 Eigenvalues --- 0.17090 0.18182 0.25045 RFO step: Lambda=-4.06004773D-03 EMin= 3.53619005D-03 Quartic linear search produced a step of 1.07227. Iteration 1 RMS(Cart)= 0.09874569 RMS(Int)= 0.00278345 Iteration 2 RMS(Cart)= 0.00332210 RMS(Int)= 0.00048862 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00048860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10782 -0.02264 -0.13422 -0.04928 -0.18350 3.92432 R2 4.25899 0.00280 0.00132 0.02441 0.02550 4.28449 R3 4.50160 -0.00945 -0.07671 -0.04099 -0.11773 4.38387 R4 4.37182 -0.00993 -0.15508 0.08616 -0.06891 4.30291 R5 4.54743 -0.01267 -0.08873 -0.06641 -0.15510 4.39233 R6 4.37582 -0.00740 -0.05078 -0.01407 -0.06463 4.31119 R7 4.11149 -0.02234 -0.13027 -0.05214 -0.18241 3.92908 R8 4.37959 -0.00985 -0.14675 0.07163 -0.07512 4.30447 A1 1.92177 0.00082 0.00617 -0.00007 0.00545 1.92722 A2 1.94526 -0.00232 -0.01276 -0.01194 -0.02475 1.92051 A3 2.08292 0.00209 0.01093 0.01185 0.02250 2.10542 A4 1.59212 -0.00197 -0.01501 -0.00951 -0.02493 1.56719 A5 1.95146 0.00054 0.00649 0.00009 0.00651 1.95798 A6 1.90889 -0.00027 -0.00240 0.00379 0.00150 1.91040 A7 1.55557 0.00099 -0.00100 0.00472 0.00363 1.55920 A8 2.00485 -0.00721 -0.03412 -0.03455 -0.06963 1.93522 A9 2.03325 -0.00719 -0.03129 -0.03315 -0.06480 1.96844 A10 1.99514 -0.00263 -0.00937 -0.01643 -0.02748 1.96766 A11 1.94768 -0.00051 0.00322 0.00041 0.00275 1.95043 A12 1.90766 0.01340 0.05947 0.06391 0.12242 2.03008 A13 1.57460 -0.00023 0.00408 0.00137 0.00528 1.57988 A14 1.55946 0.00121 0.01199 0.00362 0.01628 1.57574 D1 -1.94208 0.00315 0.01793 0.01419 0.03231 -1.90977 D2 0.03742 0.00000 -0.00083 -0.00260 -0.00355 0.03387 D3 1.98280 -0.00107 -0.00881 -0.00262 -0.01171 1.97108 D4 1.91941 -0.00034 -0.00121 -0.00324 -0.00401 1.91540 D5 -0.03889 0.00005 0.00118 0.00315 0.00438 -0.03451 D6 -2.02276 0.00029 0.00061 0.00612 0.00683 -2.01593 D7 -0.03849 0.00002 0.00105 0.00290 0.00405 -0.03444 D8 -2.07247 0.00401 0.02006 0.02634 0.04554 -2.02693 D9 1.94784 -0.00149 -0.00248 -0.00084 -0.00313 1.94471 D10 0.03642 0.00008 -0.00036 -0.00220 -0.00276 0.03366 D11 2.07919 -0.00805 -0.04131 -0.04197 -0.08320 1.99600 D12 -2.02804 0.00760 0.03365 0.03187 0.06588 -1.96216 Item Value Threshold Converged? Maximum Force 0.022638 0.000450 NO RMS Force 0.007630 0.000300 NO Maximum Displacement 0.343000 0.001800 NO RMS Displacement 0.097960 0.001200 NO Predicted change in Energy=-1.074021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.758945 1.196115 -0.269840 2 13 0 -1.657363 2.180016 -0.044365 3 17 0 -5.548575 0.906440 -2.168549 4 17 0 -3.736270 3.215322 -0.137971 5 17 0 -2.695750 0.149375 -0.098846 6 35 0 -5.998236 0.737315 1.584452 7 17 0 -0.723270 2.556460 1.774633 8 35 0 -0.407857 2.539594 -1.914642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.261703 0.000000 3 Cl 2.076661 4.612557 0.000000 4 Cl 2.267257 2.324322 3.569123 0.000000 5 Cl 2.319843 2.281385 3.604917 3.237938 0.000000 6 Br 2.277003 4.855678 3.783625 3.771439 3.753076 7 Cl 4.724096 2.079181 6.446303 3.629094 3.632446 8 Br 4.841722 2.277827 5.399874 3.832949 3.774217 6 7 8 6 Br 0.000000 7 Cl 5.583076 0.000000 8 Br 6.836974 3.702771 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.534371 0.582025 0.035300 2 13 0 1.511884 -0.583210 -0.000298 3 17 0 -1.783937 2.643622 0.027913 4 17 0 -0.046229 -0.028976 1.632975 5 17 0 -0.016520 -0.040757 -1.604805 6 35 0 -3.338590 -0.805282 -0.034796 7 17 0 1.941765 -2.616954 0.045344 8 35 0 3.300761 0.826640 -0.027470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6396729 0.2204603 0.1861261 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2568629369 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523815. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41531098 A.U. after 11 cycles Convg = 0.6572D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001623270 -0.003295845 0.005413048 2 13 -0.000337187 0.000928448 -0.004582881 3 17 -0.001845771 -0.000751331 -0.005497699 4 17 0.003593265 0.002844490 0.000217894 5 17 -0.000835454 -0.000313489 -0.000130273 6 35 0.000437948 0.000660016 0.000007591 7 17 -0.000240896 0.000153643 0.006035000 8 35 -0.002395176 -0.000225933 -0.001462680 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035000 RMS 0.002629118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005831736 RMS 0.002181114 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.45D-03 DEPred=-1.07D-02 R= 8.80D-01 SS= 1.41D+00 RLast= 4.02D-01 DXNew= 8.4853D-01 1.2061D+00 Trust test= 8.80D-01 RLast= 4.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.08439 0.08884 0.10065 0.11043 Eigenvalues --- 0.11870 0.12656 0.13519 0.13575 0.13648 Eigenvalues --- 0.13789 0.14067 0.16434 0.16667 0.17078 Eigenvalues --- 0.17210 0.20202 0.25325 RFO step: Lambda=-9.46101714D-04 EMin= 3.53770324D-03 Quartic linear search produced a step of 0.00870. Iteration 1 RMS(Cart)= 0.02959524 RMS(Int)= 0.00035284 Iteration 2 RMS(Cart)= 0.00038130 RMS(Int)= 0.00004077 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92432 0.00583 -0.00160 0.02500 0.02340 3.94772 R2 4.28449 0.00325 0.00022 0.01885 0.01906 4.30355 R3 4.38387 -0.00112 -0.00102 -0.01804 -0.01907 4.36480 R4 4.30291 -0.00036 -0.00060 -0.01164 -0.01224 4.29067 R5 4.39233 -0.00254 -0.00135 -0.02867 -0.03001 4.36232 R6 4.31119 0.00034 -0.00056 0.00109 0.00054 4.31173 R7 3.92908 0.00520 -0.00159 0.02146 0.01987 3.94896 R8 4.30447 -0.00015 -0.00065 -0.00899 -0.00965 4.29482 A1 1.92722 -0.00026 0.00005 0.00001 0.00010 1.92731 A2 1.92051 -0.00044 -0.00022 -0.00309 -0.00331 1.91719 A3 2.10542 0.00094 0.00020 0.00621 0.00640 2.11182 A4 1.56719 0.00068 -0.00022 -0.00098 -0.00128 1.56591 A5 1.95798 -0.00122 0.00006 -0.00733 -0.00730 1.95068 A6 1.91040 0.00021 0.00001 0.00317 0.00321 1.91360 A7 1.55920 0.00165 0.00003 0.00544 0.00542 1.56462 A8 1.93522 -0.00228 -0.00061 -0.01496 -0.01555 1.91967 A9 1.96844 -0.00306 -0.00056 -0.02098 -0.02160 1.94684 A10 1.96766 -0.00218 -0.00024 -0.01241 -0.01270 1.95496 A11 1.95043 -0.00132 0.00002 -0.00500 -0.00497 1.94546 A12 2.03008 0.00575 0.00107 0.03742 0.03846 2.06855 A13 1.57988 -0.00133 0.00005 -0.00246 -0.00249 1.57739 A14 1.57574 -0.00100 0.00014 -0.00090 -0.00081 1.57493 D1 -1.90977 0.00021 0.00028 -0.01212 -0.01184 -1.92161 D2 0.03387 -0.00003 -0.00003 -0.01584 -0.01590 0.01796 D3 1.97108 0.00031 -0.00010 -0.01393 -0.01406 1.95702 D4 1.91540 -0.00002 -0.00003 0.01556 0.01547 1.93087 D5 -0.03451 0.00005 0.00004 0.01637 0.01633 -0.01818 D6 -2.01593 0.00107 0.00006 0.02413 0.02417 -1.99176 D7 -0.03444 0.00004 0.00004 0.01626 0.01626 -0.01819 D8 -2.02693 0.00208 0.00040 0.02981 0.03017 -1.99676 D9 1.94471 -0.00117 -0.00003 0.00969 0.00964 1.95435 D10 0.03366 -0.00001 -0.00002 -0.01560 -0.01573 0.01793 D11 1.99600 -0.00211 -0.00072 -0.03156 -0.03232 1.96368 D12 -1.96216 0.00284 0.00057 0.00574 0.00627 -1.95589 Item Value Threshold Converged? Maximum Force 0.005832 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.087324 0.001800 NO RMS Displacement 0.029692 0.001200 NO Predicted change in Energy=-4.803575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.747531 1.192866 -0.269639 2 13 0 -1.654620 2.177077 -0.046570 3 17 0 -5.557705 0.893682 -2.171799 4 17 0 -3.712106 3.218040 -0.156273 5 17 0 -2.693671 0.147004 -0.118694 6 35 0 -5.962324 0.762546 1.599689 7 17 0 -0.769480 2.538264 1.811630 8 35 0 -0.428830 2.551159 -1.923472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253388 0.000000 3 Cl 2.089044 4.625773 0.000000 4 Cl 2.277343 2.308439 3.587649 0.000000 5 Cl 2.309752 2.281671 3.602147 3.235720 0.000000 6 Br 2.270525 4.823627 3.795396 3.765147 3.743771 7 Cl 4.686862 2.089697 6.442007 3.604690 3.625849 8 Br 4.819887 2.272721 5.395764 3.787826 3.763867 6 7 8 6 Br 0.000000 7 Cl 5.492151 0.000000 8 Br 6.799364 3.750626 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.522982 0.591360 0.028478 2 13 0 1.507772 -0.590806 -0.010859 3 17 0 -1.778275 2.664737 0.022467 4 17 0 -0.017879 -0.019517 1.624655 5 17 0 -0.014392 -0.017755 -1.611063 6 35 0 -3.310989 -0.807127 -0.021986 7 17 0 1.862569 -2.649738 0.031030 8 35 0 3.291370 0.817740 -0.017144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6323818 0.2236148 0.1876772 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8653041607 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41598226 A.U. after 10 cycles Convg = 0.7806D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000866166 -0.002093113 0.000557988 2 13 0.000603138 0.001463872 -0.000716040 3 17 -0.000401437 -0.000045120 -0.001565157 4 17 0.001020560 0.002418640 0.000001416 5 17 -0.000129958 -0.001354508 -0.000024542 6 35 -0.000591879 0.000265076 0.001096635 7 17 -0.000662897 -0.000511774 0.002197205 8 35 -0.000703692 -0.000143074 -0.001547504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418640 RMS 0.001115819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003141318 RMS 0.001101062 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.71D-04 DEPred=-4.80D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 9.81D-02 DXNew= 1.4270D+00 2.9425D-01 Trust test= 1.40D+00 RLast= 9.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.06180 0.08895 0.10164 0.10966 Eigenvalues --- 0.11912 0.12519 0.13523 0.13558 0.13669 Eigenvalues --- 0.13876 0.14407 0.16368 0.16734 0.17013 Eigenvalues --- 0.17212 0.17562 0.24122 RFO step: Lambda=-1.92639716D-04 EMin= 3.48362587D-03 Quartic linear search produced a step of 0.70252. Iteration 1 RMS(Cart)= 0.03251068 RMS(Int)= 0.00049589 Iteration 2 RMS(Cart)= 0.00051605 RMS(Int)= 0.00008032 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94772 0.00159 0.01644 -0.00743 0.00900 3.95673 R2 4.30355 0.00206 0.01339 0.01103 0.02440 4.32796 R3 4.36480 -0.00010 -0.01340 -0.00054 -0.01395 4.35085 R4 4.29067 0.00117 -0.00860 0.01671 0.00811 4.29878 R5 4.36232 -0.00046 -0.02109 0.00133 -0.01975 4.34257 R6 4.31173 0.00093 0.00038 0.00874 0.00914 4.32087 R7 3.94896 0.00158 0.01396 -0.00542 0.00854 3.95750 R8 4.29482 0.00088 -0.00678 0.01031 0.00354 4.29836 A1 1.92731 -0.00051 0.00007 -0.00406 -0.00391 1.92340 A2 1.91719 -0.00022 -0.00233 -0.00073 -0.00308 1.91412 A3 2.11182 0.00054 0.00450 0.00217 0.00662 2.11844 A4 1.56591 0.00088 -0.00090 0.00384 0.00279 1.56871 A5 1.95068 -0.00097 -0.00513 -0.00598 -0.01116 1.93952 A6 1.91360 0.00038 0.00225 0.00544 0.00776 1.92136 A7 1.56462 0.00122 0.00381 0.00392 0.00762 1.57225 A8 1.91967 -0.00084 -0.01092 -0.00140 -0.01224 1.90743 A9 1.94684 -0.00139 -0.01518 -0.00491 -0.02017 1.92668 A10 1.95496 -0.00178 -0.00893 -0.01246 -0.02144 1.93352 A11 1.94546 -0.00103 -0.00349 -0.00519 -0.00862 1.93683 A12 2.06855 0.00314 0.02702 0.01612 0.04317 2.11172 A13 1.57739 -0.00114 -0.00175 -0.00423 -0.00614 1.57126 A14 1.57493 -0.00096 -0.00057 -0.00325 -0.00395 1.57097 D1 -1.92161 -0.00008 -0.00832 -0.00772 -0.01603 -1.93764 D2 0.01796 -0.00003 -0.01117 -0.00754 -0.01878 -0.00081 D3 1.95702 0.00061 -0.00988 -0.00088 -0.01086 1.94616 D4 1.93087 -0.00019 0.01087 0.00469 0.01545 1.94632 D5 -0.01818 0.00004 0.01147 0.00766 0.01899 0.00082 D6 -1.99176 0.00069 0.01698 0.01179 0.02874 -1.96302 D7 -0.01819 0.00004 0.01142 0.00767 0.01901 0.00082 D8 -1.99676 0.00160 0.02119 0.01973 0.04084 -1.95592 D9 1.95435 -0.00079 0.00677 0.00291 0.00964 1.96399 D10 0.01793 -0.00003 -0.01105 -0.00752 -0.01875 -0.00082 D11 1.96368 -0.00069 -0.02270 -0.00925 -0.03201 1.93167 D12 -1.95589 0.00113 0.00440 -0.00301 0.00129 -1.95460 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.106401 0.001800 NO RMS Displacement 0.032666 0.001200 NO Predicted change in Energy=-2.347817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.733264 1.186366 -0.270076 2 13 0 -1.651819 2.179730 -0.049133 3 17 0 -5.562041 0.881188 -2.168504 4 17 0 -3.694055 3.225253 -0.179177 5 17 0 -2.685308 0.142212 -0.141505 6 35 0 -5.931580 0.791770 1.622838 7 17 0 -0.825784 2.508662 1.846975 8 35 0 -0.442415 2.565455 -1.936546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245133 0.000000 3 Cl 2.093809 4.633335 0.000000 4 Cl 2.290257 2.297990 3.597421 0.000000 5 Cl 2.302370 2.286507 3.595887 3.244092 0.000000 6 Br 2.274817 4.799820 3.810359 3.765051 3.751414 7 Cl 4.636676 2.094219 6.419102 3.584100 3.607210 8 Br 4.805246 2.274592 5.394547 3.754576 3.758304 6 7 8 6 Br 0.000000 7 Cl 5.391391 0.000000 8 Br 6.778356 3.803318 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.507430 0.607682 0.015181 2 13 0 1.502658 -0.604490 -0.014827 3 17 0 -1.758873 2.686334 0.011210 4 17 0 0.006092 -0.002865 1.621968 5 17 0 -0.004834 0.005649 -1.622095 6 35 0 -3.293113 -0.801446 -0.006875 7 17 0 1.759359 -2.682736 0.012583 8 35 0 3.294038 0.797161 -0.004751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6256156 0.2260439 0.1888913 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3846797371 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625074 A.U. after 10 cycles Convg = 0.8002D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000092204 -0.000810955 0.000005073 2 13 0.000824879 0.001348956 0.000165519 3 17 0.000024202 0.000156690 0.000010078 4 17 -0.000723919 0.001063881 -0.000079839 5 17 0.000018718 -0.001293698 0.000056612 6 35 -0.000003635 0.000259365 -0.000035575 7 17 -0.000050618 -0.000493305 0.000096880 8 35 0.000002577 -0.000230934 -0.000218748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348956 RMS 0.000539422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000967575 RMS 0.000415576 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.68D-04 DEPred=-2.35D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0706D-01 Trust test= 1.14D+00 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.05631 0.08901 0.10227 0.10563 Eigenvalues --- 0.11902 0.12639 0.13254 0.13569 0.13587 Eigenvalues --- 0.13693 0.13976 0.16392 0.16800 0.17079 Eigenvalues --- 0.17260 0.19300 0.23958 RFO step: Lambda=-3.96677311D-05 EMin= 3.49174406D-03 Quartic linear search produced a step of 0.16705. Iteration 1 RMS(Cart)= 0.00673521 RMS(Int)= 0.00003208 Iteration 2 RMS(Cart)= 0.00003168 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95673 -0.00004 0.00150 0.00058 0.00208 3.95880 R2 4.32796 0.00056 0.00408 0.00323 0.00731 4.33527 R3 4.35085 0.00025 -0.00233 0.00227 -0.00006 4.35079 R4 4.29878 -0.00007 0.00136 -0.00358 -0.00223 4.29655 R5 4.34257 0.00077 -0.00330 0.00723 0.00393 4.34650 R6 4.32087 0.00097 0.00153 0.00719 0.00871 4.32959 R7 3.95750 -0.00001 0.00143 0.00056 0.00199 3.95949 R8 4.29836 0.00015 0.00059 -0.00017 0.00042 4.29877 A1 1.92340 -0.00033 -0.00065 -0.00187 -0.00253 1.92088 A2 1.91412 0.00006 -0.00051 0.00102 0.00050 1.91462 A3 2.11844 0.00012 0.00111 0.00015 0.00123 2.11967 A4 1.56871 0.00057 0.00047 0.00278 0.00323 1.57193 A5 1.93952 -0.00052 -0.00186 -0.00330 -0.00519 1.93433 A6 1.92136 0.00023 0.00130 0.00205 0.00336 1.92472 A7 1.57225 0.00035 0.00127 0.00072 0.00199 1.57423 A8 1.90743 0.00043 -0.00205 0.00410 0.00207 1.90950 A9 1.92668 0.00015 -0.00337 0.00191 -0.00147 1.92521 A10 1.93352 -0.00084 -0.00358 -0.00540 -0.00900 1.92452 A11 1.93683 -0.00051 -0.00144 -0.00315 -0.00458 1.93225 A12 2.11172 0.00042 0.00721 0.00175 0.00895 2.12066 A13 1.57126 -0.00047 -0.00102 -0.00187 -0.00291 1.56835 A14 1.57097 -0.00045 -0.00066 -0.00163 -0.00231 1.56866 D1 -1.93764 -0.00024 -0.00268 -0.00091 -0.00358 -1.94122 D2 -0.00081 0.00001 -0.00314 0.00101 -0.00213 -0.00294 D3 1.94616 0.00041 -0.00181 0.00389 0.00205 1.94821 D4 1.94632 -0.00014 0.00258 -0.00182 0.00074 1.94707 D5 0.00082 -0.00001 0.00317 -0.00102 0.00214 0.00296 D6 -1.96302 0.00029 0.00480 0.00113 0.00593 -1.95709 D7 0.00082 -0.00001 0.00317 -0.00102 0.00214 0.00296 D8 -1.95592 0.00070 0.00682 0.00389 0.01071 -1.94521 D9 1.96399 -0.00039 0.00161 -0.00383 -0.00223 1.96176 D10 -0.00082 0.00001 -0.00313 0.00102 -0.00213 -0.00295 D11 1.93167 0.00049 -0.00535 0.00496 -0.00041 1.93126 D12 -1.95460 -0.00022 0.00022 -0.00086 -0.00065 -1.95524 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.019508 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-2.551631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.729835 1.182849 -0.269784 2 13 0 -1.651774 2.185053 -0.049323 3 17 0 -5.561219 0.878318 -2.168390 4 17 0 -3.696793 3.229350 -0.182217 5 17 0 -2.680974 0.140275 -0.143408 6 35 0 -5.927082 0.799853 1.624772 7 17 0 -0.832434 2.498339 1.853492 8 35 0 -0.446155 2.566600 -1.940270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244607 0.000000 3 Cl 2.094909 4.634842 0.000000 4 Cl 2.294125 2.300070 3.598377 0.000000 5 Cl 2.302338 2.291118 3.597370 3.252042 0.000000 6 Br 2.273637 4.795793 3.811573 3.760565 3.754825 7 Cl 4.629098 2.095273 6.415715 3.589294 3.600718 8 Br 4.801583 2.274813 5.391309 3.754549 3.756352 6 7 8 6 Br 0.000000 7 Cl 5.375184 0.000000 8 Br 6.772848 3.813988 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504654 0.609584 0.008586 2 13 0 1.502835 -0.607858 -0.009459 3 17 0 -1.754240 2.689568 0.004879 4 17 0 0.004391 0.001069 1.625837 5 17 0 -0.000203 0.005539 -1.626198 6 35 0 -3.289132 -0.799289 -0.003267 7 17 0 1.742808 -2.689284 0.006289 8 35 0 3.293326 0.795301 -0.001658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237689 0.2264859 0.1891560 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0459374102 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41628444 A.U. after 8 cycles Convg = 0.3660D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000107925 -0.000417630 -0.000517417 2 13 0.000340180 0.000901502 0.000375789 3 17 0.000166889 0.000139053 0.000331070 4 17 -0.000237428 0.000222790 -0.000039564 5 17 -0.000237150 -0.000513091 0.000023350 6 35 -0.000143932 0.000075294 0.000193167 7 17 -0.000064261 -0.000293645 -0.000402018 8 35 0.000067778 -0.000114274 0.000035623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901502 RMS 0.000319011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000534509 RMS 0.000216484 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.37D-05 DEPred=-2.55D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.4270D+00 7.4241D-02 Trust test= 1.32D+00 RLast= 2.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.04521 0.08879 0.09528 0.10239 Eigenvalues --- 0.11927 0.12312 0.12839 0.13602 0.13617 Eigenvalues --- 0.13711 0.14028 0.16396 0.16794 0.17091 Eigenvalues --- 0.17376 0.20650 0.23672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.90079508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46047 -0.46047 Iteration 1 RMS(Cart)= 0.00379639 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95880 -0.00039 0.00096 -0.00224 -0.00128 3.95752 R2 4.33527 0.00015 0.00337 0.00058 0.00395 4.33921 R3 4.35079 -0.00010 -0.00003 -0.00212 -0.00215 4.34864 R4 4.29655 0.00023 -0.00103 0.00334 0.00231 4.29886 R5 4.34650 0.00020 0.00181 -0.00063 0.00118 4.34768 R6 4.32959 0.00053 0.00401 0.00291 0.00692 4.33651 R7 3.95949 -0.00044 0.00092 -0.00282 -0.00190 3.95759 R8 4.29877 -0.00001 0.00019 -0.00103 -0.00084 4.29794 A1 1.92088 -0.00016 -0.00116 -0.00080 -0.00197 1.91891 A2 1.91462 0.00005 0.00023 0.00032 0.00055 1.91516 A3 2.11967 0.00006 0.00057 0.00028 0.00083 2.12049 A4 1.57193 0.00017 0.00149 0.00042 0.00191 1.57384 A5 1.93433 -0.00022 -0.00239 -0.00098 -0.00337 1.93096 A6 1.92472 0.00013 0.00155 0.00081 0.00236 1.92709 A7 1.57423 0.00002 0.00091 -0.00046 0.00046 1.57469 A8 1.90950 0.00037 0.00095 0.00224 0.00319 1.91269 A9 1.92521 0.00023 -0.00068 0.00143 0.00075 1.92595 A10 1.92452 -0.00034 -0.00414 -0.00169 -0.00584 1.91868 A11 1.93225 -0.00017 -0.00211 -0.00069 -0.00281 1.92944 A12 2.12066 -0.00007 0.00412 -0.00066 0.00343 2.12409 A13 1.56835 -0.00008 -0.00134 0.00012 -0.00122 1.56712 A14 1.56866 -0.00010 -0.00106 -0.00007 -0.00114 1.56752 D1 -1.94122 -0.00009 -0.00165 0.00156 -0.00008 -1.94130 D2 -0.00294 0.00001 -0.00098 0.00195 0.00097 -0.00197 D3 1.94821 0.00019 0.00094 0.00285 0.00379 1.95199 D4 1.94707 -0.00011 0.00034 -0.00262 -0.00228 1.94479 D5 0.00296 -0.00001 0.00098 -0.00196 -0.00098 0.00198 D6 -1.95709 0.00014 0.00273 -0.00121 0.00153 -1.95557 D7 0.00296 -0.00001 0.00099 -0.00197 -0.00098 0.00198 D8 -1.94521 0.00030 0.00493 -0.00030 0.00465 -1.94056 D9 1.96176 -0.00015 -0.00103 -0.00267 -0.00371 1.95805 D10 -0.00295 0.00001 -0.00098 0.00196 0.00098 -0.00197 D11 1.93126 0.00036 -0.00019 0.00394 0.00374 1.93500 D12 -1.95524 -0.00022 -0.00030 0.00070 0.00042 -1.95482 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.011368 0.001800 NO RMS Displacement 0.003799 0.001200 NO Predicted change in Energy=-8.268630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.727801 1.180123 -0.269748 2 13 0 -1.652256 2.189796 -0.049357 3 17 0 -5.557050 0.877685 -2.168875 4 17 0 -3.699439 3.231296 -0.181675 5 17 0 -2.679210 0.139714 -0.141872 6 35 0 -5.928743 0.803361 1.625188 7 17 0 -0.832266 2.492323 1.853810 8 35 0 -0.449503 2.566338 -1.942599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244532 0.000000 3 Cl 2.094232 4.632646 0.000000 4 Cl 2.296213 2.300694 3.597105 0.000000 5 Cl 2.301202 2.294783 3.596568 3.255815 0.000000 6 Br 2.274860 4.797358 3.812950 3.758912 3.757977 7 Cl 4.626723 2.094267 6.411914 3.593044 3.595653 8 Br 4.798318 2.274371 5.384216 3.755677 3.755358 6 7 8 6 Br 0.000000 7 Cl 5.373913 0.000000 8 Br 6.771946 3.816374 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502635 0.610454 0.003934 2 13 0 1.503562 -0.610081 -0.004337 3 17 0 -1.747385 2.690332 0.000601 4 17 0 0.002021 0.001426 1.628031 5 17 0 0.001887 0.002636 -1.627784 6 35 0 -3.290169 -0.796558 -0.001116 7 17 0 1.738714 -2.691094 0.001932 8 35 0 3.292139 0.794816 -0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6233022 0.2265977 0.1892509 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9906432590 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629463 A.U. after 8 cycles Convg = 0.1945D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000073278 -0.000232145 -0.000088975 2 13 -0.000126808 0.000394651 0.000185274 3 17 0.000053452 0.000056230 0.000139731 4 17 0.000068885 -0.000117698 -0.000003501 5 17 -0.000294892 -0.000079192 0.000005438 6 35 0.000027221 0.000046141 -0.000065169 7 17 0.000068087 -0.000065367 -0.000187236 8 35 0.000130776 -0.000002619 0.000014438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394651 RMS 0.000141296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243661 RMS 0.000107570 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.02D-05 DEPred=-8.27D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.4270D+00 4.7338D-02 Trust test= 1.23D+00 RLast= 1.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00350 0.04005 0.07917 0.09310 0.10244 Eigenvalues --- 0.11937 0.12067 0.13370 0.13616 0.13647 Eigenvalues --- 0.13728 0.14616 0.16396 0.16780 0.17065 Eigenvalues --- 0.17461 0.17689 0.24739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.17606164D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40784 -0.51112 0.10328 Iteration 1 RMS(Cart)= 0.00243617 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95752 -0.00016 -0.00074 -0.00016 -0.00090 3.95663 R2 4.33921 0.00001 0.00085 0.00008 0.00093 4.34015 R3 4.34864 -0.00021 -0.00087 -0.00151 -0.00238 4.34626 R4 4.29886 -0.00007 0.00117 -0.00193 -0.00076 4.29810 R5 4.34768 -0.00010 0.00008 -0.00078 -0.00070 4.34698 R6 4.33651 0.00024 0.00192 0.00185 0.00378 4.34029 R7 3.95759 -0.00015 -0.00098 0.00000 -0.00099 3.95660 R8 4.29794 0.00006 -0.00038 0.00144 0.00105 4.29899 A1 1.91891 -0.00004 -0.00054 -0.00029 -0.00083 1.91807 A2 1.91516 0.00006 0.00017 0.00054 0.00072 1.91588 A3 2.12049 0.00000 0.00021 -0.00011 0.00010 2.12060 A4 1.57384 -0.00004 0.00045 0.00004 0.00049 1.57433 A5 1.93096 -0.00005 -0.00084 -0.00043 -0.00127 1.92969 A6 1.92709 0.00006 0.00062 0.00029 0.00090 1.92799 A7 1.57469 -0.00012 -0.00002 -0.00054 -0.00056 1.57413 A8 1.91269 0.00021 0.00109 0.00150 0.00258 1.91527 A9 1.92595 0.00016 0.00046 0.00112 0.00158 1.92753 A10 1.91868 -0.00002 -0.00145 -0.00006 -0.00151 1.91717 A11 1.92944 0.00003 -0.00067 0.00007 -0.00061 1.92883 A12 2.12409 -0.00023 0.00047 -0.00169 -0.00122 2.12287 A13 1.56712 0.00009 -0.00020 0.00037 0.00017 1.56730 A14 1.56752 0.00006 -0.00023 0.00013 -0.00009 1.56743 D1 -1.94130 -0.00004 0.00034 0.00057 0.00091 -1.94039 D2 -0.00197 0.00001 0.00062 0.00113 0.00175 -0.00023 D3 1.95199 0.00005 0.00133 0.00139 0.00272 1.95472 D4 1.94479 -0.00005 -0.00101 -0.00135 -0.00235 1.94243 D5 0.00198 -0.00001 -0.00062 -0.00113 -0.00175 0.00023 D6 -1.95557 0.00006 0.00001 -0.00073 -0.00072 -1.95629 D7 0.00198 -0.00001 -0.00062 -0.00113 -0.00175 0.00023 D8 -1.94056 0.00003 0.00079 -0.00108 -0.00028 -1.94085 D9 1.95805 0.00000 -0.00128 -0.00110 -0.00239 1.95566 D10 -0.00197 0.00001 0.00062 0.00113 0.00175 -0.00023 D11 1.93500 0.00019 0.00157 0.00252 0.00408 1.93908 D12 -1.95482 -0.00013 0.00024 0.00013 0.00037 -1.95446 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.007246 0.001800 NO RMS Displacement 0.002436 0.001200 NO Predicted change in Energy=-1.911220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.727621 1.178566 -0.269597 2 13 0 -1.652989 2.192155 -0.049053 3 17 0 -5.554792 0.878056 -2.169412 4 17 0 -3.701132 3.231153 -0.179752 5 17 0 -2.679817 0.139678 -0.139440 6 35 0 -5.931273 0.803749 1.623519 7 17 0 -0.828431 2.491319 1.852098 8 35 0 -0.450212 2.565962 -1.943491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244898 0.000000 3 Cl 2.093756 4.631074 0.000000 4 Cl 2.296708 2.300323 3.596090 0.000000 5 Cl 2.299941 2.296782 3.596035 3.256060 0.000000 6 Br 2.274457 4.798842 3.812294 3.757341 3.757790 7 Cl 4.629102 2.093745 6.411992 3.595577 3.595006 8 Br 4.798230 2.274928 5.381152 3.757889 3.756672 6 7 8 6 Br 0.000000 7 Cl 5.379511 0.000000 8 Br 6.772812 3.815116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502903 0.609682 0.001930 2 13 0 1.503871 -0.610425 -0.001591 3 17 0 -1.745504 2.689334 -0.000614 4 17 0 -0.000219 0.000011 1.628308 5 17 0 0.001082 -0.000151 -1.627752 6 35 0 -3.291402 -0.795460 -0.000479 7 17 0 1.743298 -2.690434 0.000477 8 35 0 3.291694 0.796339 0.000150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234918 0.2265153 0.1892147 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9726083843 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629729 A.U. after 7 cycles Convg = 0.6797D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000105555 -0.000153118 -0.000033488 2 13 -0.000150008 0.000146650 -0.000065920 3 17 -0.000013560 0.000014101 -0.000011678 4 17 0.000198751 -0.000088552 0.000002225 5 17 -0.000173065 0.000064574 -0.000008093 6 35 -0.000034123 0.000001192 0.000034694 7 17 0.000065189 0.000013625 -0.000034179 8 35 0.000001261 0.000001529 0.000116438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198751 RMS 0.000088424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182071 RMS 0.000065254 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.66D-06 DEPred=-1.91D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 9.56D-03 DXNew= 1.4270D+00 2.8692D-02 Trust test= 1.39D+00 RLast= 9.56D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.03302 0.06704 0.09915 0.10250 Eigenvalues --- 0.11700 0.12065 0.13124 0.13608 0.13685 Eigenvalues --- 0.13738 0.14083 0.16205 0.16810 0.17086 Eigenvalues --- 0.17235 0.19137 0.25597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.52398510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36262 -0.21104 -0.27938 0.12780 Iteration 1 RMS(Cart)= 0.00142284 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95663 0.00001 -0.00079 0.00058 -0.00021 3.95642 R2 4.34015 0.00005 0.00000 0.00087 0.00087 4.34102 R3 4.34626 -0.00015 -0.00118 -0.00107 -0.00225 4.34401 R4 4.29810 0.00005 0.00036 0.00018 0.00054 4.29864 R5 4.34698 -0.00018 -0.00058 -0.00140 -0.00197 4.34501 R6 4.34029 0.00007 0.00131 0.00094 0.00225 4.34254 R7 3.95660 -0.00001 -0.00090 0.00056 -0.00034 3.95626 R8 4.29899 -0.00009 0.00020 -0.00100 -0.00080 4.29819 A1 1.91807 -0.00001 -0.00028 -0.00025 -0.00053 1.91754 A2 1.91588 0.00004 0.00028 0.00037 0.00065 1.91653 A3 2.12060 -0.00001 0.00001 0.00000 0.00000 2.12060 A4 1.57433 -0.00008 0.00005 -0.00014 -0.00009 1.57424 A5 1.92969 0.00000 -0.00031 -0.00037 -0.00068 1.92901 A6 1.92799 0.00004 0.00026 0.00036 0.00062 1.92861 A7 1.57413 -0.00007 -0.00039 -0.00008 -0.00047 1.57366 A8 1.91527 0.00008 0.00116 0.00054 0.00169 1.91696 A9 1.92753 0.00005 0.00087 0.00015 0.00103 1.92856 A10 1.91717 0.00006 -0.00029 -0.00009 -0.00037 1.91679 A11 1.92883 0.00005 -0.00006 0.00001 -0.00005 1.92878 A12 2.12287 -0.00014 -0.00107 -0.00042 -0.00148 2.12138 A13 1.56730 0.00008 0.00025 0.00016 0.00041 1.56770 A14 1.56743 0.00007 0.00009 0.00007 0.00015 1.56758 D1 -1.94039 -0.00002 0.00078 -0.00053 0.00024 -1.94015 D2 -0.00023 0.00000 0.00105 -0.00023 0.00083 0.00060 D3 1.95472 0.00000 0.00130 0.00005 0.00135 1.95607 D4 1.94243 -0.00003 -0.00129 -0.00004 -0.00133 1.94110 D5 0.00023 0.00000 -0.00106 0.00023 -0.00083 -0.00060 D6 -1.95629 0.00003 -0.00079 0.00063 -0.00016 -1.95645 D7 0.00023 0.00000 -0.00106 0.00023 -0.00083 -0.00060 D8 -1.94085 -0.00004 -0.00077 0.00028 -0.00049 -1.94134 D9 1.95566 0.00004 -0.00114 0.00023 -0.00092 1.95475 D10 -0.00023 0.00000 0.00105 -0.00023 0.00083 0.00060 D11 1.93908 0.00006 0.00210 0.00030 0.00241 1.94149 D12 -1.95446 -0.00004 0.00028 -0.00036 -0.00008 -1.95454 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005059 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-8.082399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.727572 1.177373 -0.269663 2 13 0 -1.653514 2.193468 -0.048997 3 17 0 -5.554051 0.878311 -2.169885 4 17 0 -3.701461 3.230630 -0.178967 5 17 0 -2.680551 0.139720 -0.138374 6 35 0 -5.932938 0.803871 1.622965 7 17 0 -0.825754 2.491281 1.850774 8 35 0 -0.450426 2.565983 -1.942982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245146 0.000000 3 Cl 2.093646 4.630550 0.000000 4 Cl 2.297170 2.299279 3.595727 0.000000 5 Cl 2.298751 2.297972 3.595769 3.255399 0.000000 6 Br 2.274742 4.799991 3.812454 3.757074 3.757849 7 Cl 4.631067 2.093564 6.412813 3.596689 3.595388 8 Br 4.798147 2.274503 5.380215 3.758022 3.757236 6 7 8 6 Br 0.000000 7 Cl 5.383547 0.000000 8 Br 6.773401 3.813009 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.503238 0.609258 0.000622 2 13 0 1.504156 -0.609986 -0.000165 3 17 0 -1.745409 2.688850 -0.000866 4 17 0 -0.000809 -0.000567 1.627831 5 17 0 0.000334 -0.001090 -1.627568 6 35 0 -3.292241 -0.795704 -0.000001 7 17 0 1.747258 -2.689387 -0.000259 8 35 0 3.291233 0.797040 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237020 0.2264500 0.1891778 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9777235519 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629828 A.U. after 7 cycles Convg = 0.4214D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000017463 -0.000107611 0.000054982 2 13 -0.000150347 -0.000018649 -0.000030507 3 17 -0.000029982 -0.000001334 -0.000045071 4 17 0.000155728 -0.000006944 0.000007334 5 17 -0.000055714 0.000080478 -0.000004594 6 35 0.000002058 0.000001087 -0.000021696 7 17 0.000034739 0.000032024 0.000041808 8 35 0.000026056 0.000020948 -0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155728 RMS 0.000058187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119144 RMS 0.000037497 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -9.89D-07 DEPred=-8.08D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.12D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.02979 0.06102 0.09671 0.10278 Eigenvalues --- 0.10963 0.12023 0.12890 0.13599 0.13705 Eigenvalues --- 0.13750 0.13816 0.16155 0.16813 0.17117 Eigenvalues --- 0.17588 0.20672 0.24017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.35846296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54578 -0.53451 -0.20531 0.25153 -0.05748 Iteration 1 RMS(Cart)= 0.00059517 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95642 0.00005 0.00024 -0.00009 0.00015 3.95657 R2 4.34102 0.00007 0.00014 0.00069 0.00083 4.34185 R3 4.34401 -0.00006 -0.00084 -0.00041 -0.00125 4.34276 R4 4.29864 -0.00002 -0.00029 0.00012 -0.00017 4.29847 R5 4.34501 -0.00012 -0.00109 -0.00074 -0.00183 4.34318 R6 4.34254 -0.00002 0.00043 0.00003 0.00046 4.34300 R7 3.95626 0.00005 0.00029 -0.00010 0.00018 3.95645 R8 4.29819 0.00002 -0.00024 0.00051 0.00027 4.29846 A1 1.91754 0.00001 -0.00006 -0.00011 -0.00017 1.91737 A2 1.91653 0.00003 0.00029 0.00014 0.00042 1.91695 A3 2.12060 -0.00002 -0.00009 -0.00001 -0.00009 2.12051 A4 1.57424 -0.00006 -0.00023 -0.00014 -0.00037 1.57387 A5 1.92901 0.00001 -0.00003 -0.00010 -0.00012 1.92889 A6 1.92861 0.00002 0.00008 0.00019 0.00027 1.92888 A7 1.57366 -0.00002 -0.00024 0.00009 -0.00015 1.57351 A8 1.91696 -0.00001 0.00045 -0.00008 0.00038 1.91733 A9 1.92856 0.00000 0.00035 -0.00008 0.00027 1.92883 A10 1.91679 0.00005 0.00040 -0.00013 0.00027 1.91707 A11 1.92878 0.00004 0.00025 -0.00001 0.00024 1.92902 A12 2.12138 -0.00005 -0.00097 0.00018 -0.00079 2.12059 A13 1.56770 0.00004 0.00029 -0.00001 0.00028 1.56798 A14 1.56758 0.00005 0.00017 0.00007 0.00024 1.56782 D1 -1.94015 -0.00001 -0.00005 -0.00048 -0.00053 -1.94068 D2 0.00060 0.00000 0.00016 -0.00041 -0.00025 0.00036 D3 1.95607 -0.00001 0.00015 -0.00028 -0.00012 1.95595 D4 1.94110 -0.00001 -0.00027 0.00025 -0.00002 1.94108 D5 -0.00060 0.00000 -0.00016 0.00041 0.00025 -0.00036 D6 -1.95645 0.00001 -0.00005 0.00054 0.00049 -1.95596 D7 -0.00060 0.00000 -0.00016 0.00041 0.00025 -0.00036 D8 -1.94134 -0.00004 -0.00056 0.00052 -0.00004 -1.94138 D9 1.95475 0.00003 0.00006 0.00042 0.00048 1.95523 D10 0.00060 0.00000 0.00016 -0.00040 -0.00025 0.00036 D11 1.94149 -0.00001 0.00061 -0.00047 0.00014 1.94162 D12 -1.95454 0.00000 -0.00016 -0.00035 -0.00051 -1.95505 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-2.047282D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0936 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.2972 -DE/DX = 0.0001 ! ! R3 R(1,5) 2.2988 -DE/DX = -0.0001 ! ! R4 R(1,6) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2993 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.298 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0936 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.2745 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.8672 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.809 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.5014 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.1974 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 110.5244 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.5012 -DE/DX = 0.0 ! ! A7 A(4,2,5) 90.1641 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8337 -DE/DX = 0.0 ! ! A9 A(4,2,8) 110.4983 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.8242 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5111 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5464 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.8226 -DE/DX = 0.0 ! ! A14 A(1,5,2) 89.8159 -DE/DX = 0.0 ! ! D1 D(3,1,4,2) -111.1626 -DE/DX = 0.0 ! ! D2 D(5,1,4,2) 0.0345 -DE/DX = 0.0 ! ! D3 D(6,1,4,2) 112.0748 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 111.2167 -DE/DX = 0.0 ! ! D5 D(4,1,5,2) -0.0345 -DE/DX = 0.0 ! ! D6 D(6,1,5,2) -112.0962 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -0.0345 -DE/DX = 0.0 ! ! D8 D(7,2,4,1) -111.2303 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) 111.9988 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.0345 -DE/DX = 0.0 ! ! D11 D(7,2,5,1) 111.2391 -DE/DX = 0.0 ! ! D12 D(8,2,5,1) -111.9871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.727572 1.177373 -0.269663 2 13 0 -1.653514 2.193468 -0.048997 3 17 0 -5.554051 0.878311 -2.169885 4 17 0 -3.701461 3.230630 -0.178967 5 17 0 -2.680551 0.139720 -0.138374 6 35 0 -5.932938 0.803871 1.622965 7 17 0 -0.825754 2.491281 1.850774 8 35 0 -0.450426 2.565983 -1.942982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245146 0.000000 3 Cl 2.093646 4.630550 0.000000 4 Cl 2.297170 2.299279 3.595727 0.000000 5 Cl 2.298751 2.297972 3.595769 3.255399 0.000000 6 Br 2.274742 4.799991 3.812454 3.757074 3.757849 7 Cl 4.631067 2.093564 6.412813 3.596689 3.595388 8 Br 4.798147 2.274503 5.380215 3.758022 3.757236 6 7 8 6 Br 0.000000 7 Cl 5.383547 0.000000 8 Br 6.773401 3.813009 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.503238 0.609258 0.000622 2 13 0 1.504156 -0.609986 -0.000165 3 17 0 -1.745409 2.688850 -0.000866 4 17 0 -0.000809 -0.000567 1.627831 5 17 0 0.000334 -0.001090 -1.627568 6 35 0 -3.292241 -0.795704 -0.000001 7 17 0 1.747258 -2.689387 -0.000259 8 35 0 3.291233 0.797040 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237020 0.2264500 0.1891778 ********************************************************************** 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 -- -101.59184-101.59177-101.53727-101.53717 -56.16350 Alpha occ. eigenvalues -- -56.16340 -9.52755 -9.52746 -9.47104 -9.47093 Alpha occ. eigenvalues -- -7.28553 -7.28546 -7.28466 -7.28459 -7.28122 Alpha occ. eigenvalues -- -7.28114 -7.23066 -7.23056 -7.22600 -7.22590 Alpha occ. eigenvalues -- -7.22578 -7.22568 -4.25134 -4.25124 -2.80534 Alpha occ. eigenvalues -- -2.80524 -2.80454 -2.80443 -2.80283 -2.80274 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83731 -0.83556 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50844 -0.46389 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41237 -0.40891 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37178 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06384 -0.04769 -0.03204 0.01405 0.01964 Alpha virt. eigenvalues -- 0.02806 0.03037 0.05065 0.08430 0.11543 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15185 0.16955 0.18326 Alpha virt. eigenvalues -- 0.19621 0.27902 0.32940 0.33016 0.33244 Alpha virt. eigenvalues -- 0.33677 0.35195 0.37256 0.37426 0.37832 Alpha virt. eigenvalues -- 0.41232 0.43382 0.44133 0.47423 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52525 0.53266 0.53317 0.53582 Alpha virt. eigenvalues -- 0.54344 0.55210 0.55376 0.58851 0.61787 Alpha virt. eigenvalues -- 0.61945 0.63483 0.63957 0.64567 0.64671 Alpha virt. eigenvalues -- 0.67057 0.68885 0.74324 0.79832 0.80543 Alpha virt. eigenvalues -- 0.81851 0.84458 0.84681 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89812 0.95099 0.95471 Alpha virt. eigenvalues -- 0.96899 0.97993 1.05152 1.06564 1.09194 Alpha virt. eigenvalues -- 1.14455 1.25534 1.25856 19.29811 19.41019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291073 -0.043988 0.419881 0.199489 0.198924 0.448337 2 Al -0.043988 11.290945 -0.004645 0.198791 0.199334 -0.001669 3 Cl 0.419881 -0.004645 16.823110 -0.018532 -0.018532 -0.017320 4 Cl 0.199489 0.198791 -0.018532 16.883816 -0.049961 -0.018033 5 Cl 0.198924 0.199334 -0.018532 -0.049961 16.884016 -0.018001 6 Br 0.448337 -0.001669 -0.017320 -0.018033 -0.018001 6.756571 7 Cl -0.004643 0.419909 -0.000003 -0.018489 -0.018552 0.000001 8 Br -0.001652 0.448354 0.000001 -0.017991 -0.018025 -0.000003 7 8 1 Al -0.004643 -0.001652 2 Al 0.419909 0.448354 3 Cl -0.000003 0.000001 4 Cl -0.018489 -0.017991 5 Cl -0.018552 -0.018025 6 Br 0.000001 -0.000003 7 Cl 16.822858 -0.017288 8 Br -0.017288 6.756222 Mulliken atomic charges: 1 1 Al 0.492579 2 Al 0.492969 3 Cl -0.183962 4 Cl -0.159089 5 Cl -0.159203 6 Br -0.149884 7 Cl -0.183794 8 Br -0.149617 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492579 2 Al 0.492969 3 Cl -0.183962 4 Cl -0.159089 5 Cl -0.159203 6 Br -0.149884 7 Cl -0.183794 8 Br -0.149617 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2636.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0081 Y= -0.0036 Z= 0.0033 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9507 YY= -114.5691 ZZ= -102.9076 XY= 0.3379 XZ= -0.0043 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4749 YY= -3.0933 ZZ= 8.5682 XY= 0.3379 XZ= -0.0043 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0459 YYY= 0.0342 ZZZ= 0.0126 XYY= 0.0006 XXY= 0.0189 XXZ= 0.0052 XZZ= -0.0041 YZZ= 0.0116 YYZ= 0.0047 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.5609 YYYY= -1434.2418 ZZZZ= -521.5783 XXXY= 194.0379 XXXZ= -0.0007 YYYX= 216.0967 YYYZ= 0.0048 ZZZX= 0.0274 ZZZY= 0.0075 XXYY= -743.3204 XXZZ= -568.8060 YYZZ= -325.8198 XXYZ= 0.0197 YYXZ= 0.0055 ZZXY= 54.1743 N-N= 8.239777235519D+02 E-N=-7.231384302354D+03 KE= 2.329924405679D+03 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\lm2510_dime r4_transBr\\0,1\Al,-4.7275716789,1.1773733111,-0.2696626297\Al,-1.6535 138037,2.1934682307,-0.0489975\Cl,-5.5540510297,0.8783105356,-2.169885 1563\Cl,-3.7014609004,3.2306295917,-0.178966759\Cl,-2.6805510613,0.139 7203609,-0.1383735325\Br,-5.9329382499,0.8038707002,1.6229646591\Cl,-0 .8257540675,2.4912811029,1.850773901\Br,-0.4504258286,2.5659832869,-1. 9429818225\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162983\RMSD=4 .214e-09\RMSF=5.819e-05\Dipole=0.0028996,0.0023331,0.0003445\Quadrupol e=-3.0252188,5.3469403,-2.3217214,-3.0984193,0.3400922,-0.0022654\PG=C 01 [X(Al2Br2Cl4)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 14:16:31 2012.