Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66434/Gau-10003.inp -scrdir=/home/scan-user-1/run/66434/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10004. 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.2967043.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_dimer3_cisBr ------------------- 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 Br -0.36797 2.66514 1.92437 Cl -3.89066 3.23019 -0.13666 Cl -2.65906 0.09985 -0.08964 Cl -0.28295 2.51745 -1.77348 Br -6.13029 0.68 1.65503 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(1,5) 2.2531 estimate D2E/DX2 ! ! R3 R(1,6) 2.42 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.39 estimate D2E/DX2 ! ! R6 R(2,5) 2.4502 estimate D2E/DX2 ! ! R7 R(2,6) 2.3406 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.7795 estimate D2E/DX2 ! ! A2 A(3,1,6) 112.137 estimate D2E/DX2 ! ! A3 A(3,1,8) 118.7588 estimate D2E/DX2 ! ! A4 A(5,1,6) 92.0241 estimate D2E/DX2 ! ! A5 A(5,1,8) 111.4641 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.5 estimate D2E/DX2 ! ! A7 A(4,2,5) 116.6924 estimate D2E/DX2 ! ! A8 A(4,2,6) 114.8137 estimate D2E/DX2 ! ! A9 A(4,2,7) 106.1233 estimate D2E/DX2 ! ! A10 A(5,2,6) 89.1809 estimate D2E/DX2 ! ! A11 A(5,2,7) 118.1685 estimate D2E/DX2 ! ! A12 A(6,2,7) 111.4215 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,6,2) 88.7097 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -112.2309 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 2.1882 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 114.0767 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 110.0385 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -2.2912 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -115.9282 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -119.8154 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -2.2612 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 111.7352 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 121.3367 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 2.1058 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -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 35 0 -0.367966 2.665144 1.924372 5 17 0 -3.890664 3.230189 -0.136656 6 17 0 -2.659062 0.099850 -0.089639 7 17 0 -0.282948 2.517448 -1.773480 8 35 0 -6.130285 0.680003 1.655033 --------------------------------------------------------------------- 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 Br 5.180466 2.390000 7.051959 0.000000 5 Cl 2.253112 2.450188 3.675583 4.120257 0.000000 6 Cl 2.420001 2.340646 3.867734 3.985737 3.364235 7 Cl 4.957275 2.240000 5.705528 3.701776 4.025271 8 Br 2.390000 5.017921 3.985120 6.100627 3.837903 6 7 8 6 Cl 0.000000 7 Cl 3.784973 0.000000 8 Br 3.928085 7.022981 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 -1.722369 0.462910 0.022086 2 13 0 1.606077 0.429020 0.037221 3 17 0 -2.802679 2.425035 0.046533 4 35 0 3.095966 -1.439685 0.053659 5 17 0 -0.205319 0.406993 1.687002 6 17 0 0.005811 0.394448 -1.670578 7 17 0 2.898660 2.254050 -0.089652 8 35 0 -3.002487 -1.553573 -0.062721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5285283 0.2118504 0.1715686 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 786.4463352451 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= 689 LenP2D= 4116. 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) = -2352.38899204 A.U. after 12 cycles Convg = 0.9426D-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 -- -101.61104-101.60423-101.53801-101.53537 -56.19463 Alpha occ. eigenvalues -- -56.18855 -9.54538 -9.53787 -9.46935 -9.46679 Alpha occ. eigenvalues -- -7.30355 -7.30266 -7.29904 -7.29601 -7.29528 Alpha occ. eigenvalues -- -7.29158 -7.22966 -7.22718 -7.22426 -7.22406 Alpha occ. eigenvalues -- -7.22176 -7.22135 -4.27648 -4.27157 -2.83090 Alpha occ. eigenvalues -- -2.82935 -2.82819 -2.82595 -2.82485 -2.82297 Alpha occ. eigenvalues -- -0.91574 -0.89506 -0.82346 -0.82121 -0.77417 Alpha occ. eigenvalues -- -0.77226 -0.51481 -0.51153 -0.46617 -0.43441 Alpha occ. eigenvalues -- -0.42432 -0.42130 -0.40866 -0.40668 -0.37926 Alpha occ. eigenvalues -- -0.37022 -0.34618 -0.34415 -0.34262 -0.34164 Alpha occ. eigenvalues -- -0.32106 -0.31954 -0.31800 -0.31237 Alpha virt. eigenvalues -- -0.11412 -0.09375 -0.04928 -0.01283 -0.00307 Alpha virt. eigenvalues -- 0.00483 0.01396 0.01804 0.07679 0.11199 Alpha virt. eigenvalues -- 0.12583 0.13502 0.14363 0.15710 0.17016 Alpha virt. eigenvalues -- 0.18868 0.28306 0.31251 0.33349 0.33790 Alpha virt. eigenvalues -- 0.35012 0.35529 0.36373 0.37572 0.39310 Alpha virt. eigenvalues -- 0.42686 0.44026 0.45662 0.48006 0.48985 Alpha virt. eigenvalues -- 0.49333 0.50247 0.50762 0.51493 0.51959 Alpha virt. eigenvalues -- 0.52727 0.53664 0.55067 0.57198 0.58510 Alpha virt. eigenvalues -- 0.59689 0.60319 0.60677 0.62362 0.63365 Alpha virt. eigenvalues -- 0.64293 0.69100 0.71818 0.78929 0.79701 Alpha virt. eigenvalues -- 0.80346 0.83310 0.84272 0.84916 0.85928 Alpha virt. eigenvalues -- 0.86057 0.86125 0.86838 0.91623 0.91887 Alpha virt. eigenvalues -- 0.92800 0.93451 1.00261 1.02166 1.06120 Alpha virt. eigenvalues -- 1.10526 1.17074 1.18009 18.94891 19.26889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287022 -0.048787 0.369560 -0.004349 0.211257 0.166189 2 Al -0.048787 11.294324 -0.004260 0.407711 0.158192 0.193403 3 Cl 0.369560 -0.004260 16.931824 0.000000 -0.016334 -0.010606 4 Br -0.004349 0.407711 0.000000 6.823463 -0.008656 -0.011725 5 Cl 0.211257 0.158192 -0.016334 -0.008656 16.894293 -0.040555 6 Cl 0.166189 0.193403 -0.010606 -0.011725 -0.040555 16.930538 7 Cl -0.004223 0.366038 0.000011 -0.027012 -0.007006 -0.012689 8 Br 0.410390 -0.003622 -0.013850 0.000006 -0.016132 -0.013405 7 8 1 Al -0.004223 0.410390 2 Al 0.366038 -0.003622 3 Cl 0.000011 -0.013850 4 Br -0.027012 0.000006 5 Cl -0.007006 -0.016132 6 Cl -0.012689 -0.013405 7 Cl 16.934696 -0.000001 8 Br -0.000001 6.824746 Mulliken atomic charges: 1 1 Al 0.612939 2 Al 0.637002 3 Cl -0.256345 4 Br -0.179437 5 Cl -0.175060 6 Cl -0.201151 7 Cl -0.249814 8 Br -0.188132 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.612939 2 Al 0.637002 3 Cl -0.256345 4 Br -0.179437 5 Cl -0.175060 6 Cl -0.201151 7 Cl -0.249814 8 Br -0.188132 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3127.1854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3092 Y= -0.2839 Z= 0.3929 Tot= 0.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.2280 YY= -117.3738 ZZ= -103.5180 XY= -0.2759 XZ= 0.3008 YZ= 0.2540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1881 YY= -2.3339 ZZ= 11.5220 XY= -0.2759 XZ= 0.3008 YZ= 0.2540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2630 YYY= -120.0469 ZZZ= 0.4708 XYY= 2.9784 XXY= -44.5156 XXZ= 0.4053 XZZ= 1.0318 YZZ= -33.0458 YYZ= -0.1437 XYZ= 1.2370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3721.1532 YYYY= -1475.8626 ZZZZ= -547.9259 XXXY= 2.6453 XXXZ= 6.8377 YYYX= 11.6216 YYYZ= 0.9538 ZZZX= 11.6143 ZZZY= 1.2125 XXYY= -882.6052 XXZZ= -672.3707 YYZZ= -340.9757 XXYZ= 0.9844 YYXZ= 3.3445 ZZXY= 2.2188 N-N= 7.864463352451D+02 E-N=-7.155069067908D+03 KE= 2.329223809244D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4116. 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 -0.021218131 -0.016001104 -0.010611030 2 13 0.028319936 0.002956059 -0.007193901 3 17 0.016608162 0.003699704 0.032263081 4 35 -0.019254370 -0.004397403 -0.015455958 5 17 0.017420550 -0.005572375 0.000181334 6 17 -0.008322125 0.018760697 -0.001590855 7 17 -0.028070406 -0.004262579 0.022080109 8 35 0.014516382 0.004817002 -0.019672780 ------------------------------------------------------------------- Cartesian Forces: Max 0.032263081 RMS 0.016219375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036415243 RMS 0.012143952 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=-3.03542897D-02 EMin= 3.53619583D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06383287 RMS(Int)= 0.00066559 Iteration 2 RMS(Cart)= 0.00102448 RMS(Int)= 0.00009166 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00009166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03642 0.00000 -0.12508 -0.12508 4.10791 R2 4.25776 0.00117 0.00000 0.00122 0.00117 4.25894 R3 4.57314 -0.01384 0.00000 -0.07147 -0.07147 4.50167 R4 4.51645 -0.02490 0.00000 -0.14439 -0.14439 4.37205 R5 4.51645 -0.02392 0.00000 -0.13872 -0.13872 4.37773 R6 4.63018 -0.01657 0.00000 -0.08242 -0.08241 4.54777 R7 4.42318 -0.01211 0.00000 -0.04778 -0.04773 4.37545 R8 4.23299 -0.03500 0.00000 -0.12021 -0.12021 4.11277 A1 1.91601 0.00142 0.00000 0.00558 0.00546 1.92148 A2 1.95716 -0.00305 0.00000 -0.01205 -0.01204 1.94512 A3 2.07273 0.00237 0.00000 0.01028 0.01019 2.08292 A4 1.60612 -0.00315 0.00000 -0.01391 -0.01399 1.59213 A5 1.94541 0.00158 0.00000 0.00630 0.00624 1.95166 A6 1.91114 -0.00050 0.00000 -0.00202 -0.00201 1.90913 A7 2.03667 -0.00769 0.00000 -0.02764 -0.02774 2.00892 A8 2.00388 -0.00133 0.00000 -0.00417 -0.00442 1.99946 A9 1.85220 0.01580 0.00000 0.05547 0.05531 1.90751 A10 1.55650 0.00034 0.00000 -0.00089 -0.00091 1.55559 A11 2.06243 -0.00930 0.00000 -0.03285 -0.03294 2.02949 A12 1.94467 -0.00108 0.00000 -0.00129 -0.00154 1.94313 A13 1.57080 0.00038 0.00000 0.00385 0.00379 1.57459 A14 1.54828 0.00247 0.00000 0.01116 0.01130 1.55958 D1 -1.95880 0.00382 0.00000 0.01497 0.01505 -1.94375 D2 0.03819 -0.00049 0.00000 -0.00265 -0.00264 0.03555 D3 1.99101 -0.00210 0.00000 -0.00972 -0.00979 1.98122 D4 1.92053 0.00005 0.00000 0.00041 0.00047 1.92101 D5 -0.03999 0.00055 0.00000 0.00307 0.00304 -0.03695 D6 -2.02333 0.00020 0.00000 0.00225 0.00225 -2.02108 D7 -2.09117 0.00374 0.00000 0.01499 0.01487 -2.07631 D8 -0.03947 0.00051 0.00000 0.00291 0.00289 -0.03657 D9 1.95015 -0.00261 0.00000 -0.00641 -0.00630 1.94385 D10 2.11772 -0.00917 0.00000 -0.03478 -0.03484 2.08289 D11 0.03675 -0.00036 0.00000 -0.00214 -0.00215 0.03460 D12 -2.05942 0.00990 0.00000 0.03449 0.03455 -2.02487 Item Value Threshold Converged? Maximum Force 0.036415 0.000450 NO RMS Force 0.012144 0.000300 NO Maximum Displacement 0.177738 0.001800 NO RMS Displacement 0.063604 0.001200 NO Predicted change in Energy=-1.514138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.796785 1.187811 -0.271680 2 13 0 -1.662628 2.204051 -0.034182 3 17 0 -5.665094 0.902278 -2.243981 4 35 0 -0.462021 2.638072 1.898891 5 17 0 -3.840170 3.223814 -0.134241 6 17 0 -2.673931 0.121996 -0.091949 7 17 0 -0.376036 2.507577 -1.763116 8 35 0 -6.060733 0.703044 1.604522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.303346 0.000000 3 Cl 2.173812 4.753689 0.000000 4 Br 5.060120 2.316593 6.873742 0.000000 5 Cl 2.253733 2.406578 3.629170 3.986052 0.000000 6 Cl 2.382179 2.315389 3.766581 3.897003 3.314088 7 Cl 4.848628 2.176387 5.548184 3.665340 3.894413 8 Br 2.313590 4.927647 3.873913 5.930983 3.782655 6 7 8 6 Cl 0.000000 7 Cl 3.710003 0.000000 8 Br 3.832240 6.849315 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 -1.698484 0.447526 0.028814 2 13 0 1.604756 0.422995 0.019116 3 17 0 -2.737777 2.356752 0.042513 4 35 0 3.002773 -1.424044 0.043613 5 17 0 -0.150147 0.397087 1.665707 6 17 0 -0.004611 0.389865 -1.645176 7 17 0 2.807726 2.234059 -0.078706 8 35 0 -2.926767 -1.511349 -0.053808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5485336 0.2230427 0.1803348 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 802.4498640627 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= 691 LenP2D= 4151. 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) = -2352.40587737 A.U. after 11 cycles Convg = 0.6480D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4151. 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 -0.010534525 -0.011349917 -0.010803446 2 13 0.015406053 0.002094424 -0.008920645 3 17 0.010604101 0.002412050 0.019958042 4 35 -0.010702635 -0.002036558 -0.004817166 5 17 0.013912018 -0.002228563 0.000126422 6 17 -0.005835868 0.011910107 -0.001226279 7 17 -0.018912950 -0.002820425 0.013337268 8 35 0.006063807 0.002018882 -0.007654197 ------------------------------------------------------------------- Cartesian Forces: Max 0.019958042 RMS 0.009906264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022660895 RMS 0.007618060 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=-1.51D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1482D-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 --- 0.00353 0.07989 0.08886 0.09540 0.10945 Eigenvalues --- 0.11810 0.12579 0.13641 0.13780 0.13857 Eigenvalues --- 0.13986 0.14063 0.16084 0.16349 0.16417 Eigenvalues --- 0.17090 0.18186 0.25044 RFO step: Lambda=-4.07819074D-03 EMin= 3.53319978D-03 Quartic linear search produced a step of 1.06870. Iteration 1 RMS(Cart)= 0.09715744 RMS(Int)= 0.00263005 Iteration 2 RMS(Cart)= 0.00325765 RMS(Int)= 0.00044822 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00044820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10791 -0.02266 -0.13367 -0.05005 -0.18372 3.92419 R2 4.25894 0.00280 0.00125 0.02448 0.02551 4.28445 R3 4.50167 -0.00948 -0.07638 -0.04166 -0.11807 4.38359 R4 4.37205 -0.00994 -0.15431 0.08473 -0.06958 4.30247 R5 4.37773 -0.00995 -0.14825 0.07259 -0.07566 4.30206 R6 4.54777 -0.01264 -0.08807 -0.06681 -0.15486 4.39291 R7 4.37545 -0.00745 -0.05101 -0.01432 -0.06511 4.31034 R8 4.11277 -0.02217 -0.12847 -0.05269 -0.18116 3.93161 A1 1.92148 0.00062 0.00584 0.00007 0.00537 1.92684 A2 1.94512 -0.00249 -0.01287 -0.01180 -0.02465 1.92048 A3 2.08292 0.00209 0.01089 0.01185 0.02247 2.10539 A4 1.59213 -0.00198 -0.01495 -0.00971 -0.02507 1.56707 A5 1.95166 0.00074 0.00667 0.00014 0.00664 1.95830 A6 1.90913 -0.00009 -0.00215 0.00360 0.00149 1.91062 A7 2.00892 -0.00640 -0.02965 -0.02935 -0.05964 1.94929 A8 1.99946 -0.00178 -0.00472 -0.01120 -0.01719 1.98227 A9 1.90751 0.01342 0.05910 0.06437 0.12253 2.03003 A10 1.55559 0.00097 -0.00097 0.00453 0.00347 1.55906 A11 2.02949 -0.00797 -0.03521 -0.03851 -0.07427 1.95522 A12 1.94313 -0.00140 -0.00165 -0.00515 -0.00804 1.93509 A13 1.57459 -0.00021 0.00406 0.00149 0.00535 1.57994 A14 1.55958 0.00125 0.01208 0.00386 0.01660 1.57618 D1 -1.94375 0.00296 0.01609 0.01438 0.03072 -1.91303 D2 0.03555 -0.00043 -0.00282 -0.00231 -0.00508 0.03048 D3 1.98122 -0.00126 -0.01046 -0.00261 -0.01330 1.96792 D4 1.92101 -0.00016 0.00050 -0.00346 -0.00262 1.91839 D5 -0.03695 0.00048 0.00324 0.00282 0.00589 -0.03106 D6 -2.02108 0.00048 0.00241 0.00585 0.00827 -2.01281 D7 -2.07631 0.00336 0.01589 0.01932 0.03469 -2.04162 D8 -0.03657 0.00045 0.00309 0.00259 0.00558 -0.03100 D9 1.94385 -0.00219 -0.00673 -0.00845 -0.01467 1.92918 D10 2.08289 -0.00741 -0.03723 -0.03500 -0.07238 2.01051 D11 0.03460 -0.00033 -0.00230 -0.00193 -0.00431 0.03029 D12 -2.02487 0.00821 0.03692 0.03907 0.07622 -1.94866 Item Value Threshold Converged? Maximum Force 0.022661 0.000450 NO RMS Force 0.007618 0.000300 NO Maximum Displacement 0.324378 0.001800 NO RMS Displacement 0.096365 0.001200 NO Predicted change in Energy=-1.068288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.758597 1.195939 -0.275931 2 13 0 -1.657205 2.181303 -0.050012 3 17 0 -5.552632 0.908105 -2.173007 4 35 0 -0.597069 2.603030 1.920002 5 17 0 -3.736869 3.215657 -0.144948 6 17 0 -2.694279 0.150696 -0.111455 7 17 0 -0.547689 2.499672 -1.780958 8 35 0 -5.993060 0.734242 1.580572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.261995 0.000000 3 Cl 2.076593 4.615463 0.000000 4 Br 4.911246 2.276554 6.647037 0.000000 5 Cl 2.267233 2.324630 3.568587 3.807581 0.000000 6 Cl 2.319696 2.280934 3.604698 3.813010 3.237607 7 Cl 4.657957 2.080518 5.266520 3.702732 3.655137 8 Br 2.276767 4.853084 3.783327 5.720516 3.771636 6 7 8 6 Cl 0.000000 7 Cl 3.593434 0.000000 8 Br 3.753057 6.638425 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 -1.652247 0.453189 0.035949 2 13 0 1.609286 0.441305 -0.017643 3 17 0 -2.618960 2.291042 0.036217 4 35 0 2.875025 -1.450491 0.023689 5 17 0 -0.035471 0.410431 1.624832 6 17 0 -0.020915 0.413558 -1.612740 7 17 0 2.646661 2.244472 -0.049231 8 35 0 -2.845135 -1.484937 -0.030041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5585268 0.2403016 0.1913717 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 825.6260252436 Hartrees. Warning! Br atom 4 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= 699 LenP2D= 4222. 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=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41528216 A.U. after 11 cycles Convg = 0.7846D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4222. 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 0.001691208 -0.003315056 0.005431190 2 13 -0.000702902 0.001058792 0.003795788 3 17 -0.001890825 -0.000758735 -0.005574256 4 35 -0.002446489 -0.000746623 0.001469988 5 17 0.003658907 0.002854985 0.000411642 6 17 -0.000911117 -0.000401757 0.000162057 7 17 0.000192207 0.000655412 -0.005737727 8 35 0.000409011 0.000652982 0.000041318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737727 RMS 0.002582043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005920419 RMS 0.002184170 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= -9.40D-03 DEPred=-1.07D-02 R= 8.80D-01 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 8.4853D-01 1.2011D+00 Trust test= 8.80D-01 RLast= 4.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.08423 0.08883 0.10055 0.11074 Eigenvalues --- 0.11875 0.12634 0.13546 0.13598 0.13650 Eigenvalues --- 0.13782 0.14053 0.16442 0.16657 0.17072 Eigenvalues --- 0.17222 0.20202 0.25326 RFO step: Lambda=-9.48158235D-04 EMin= 3.53303223D-03 Quartic linear search produced a step of 0.00991. Iteration 1 RMS(Cart)= 0.02947411 RMS(Int)= 0.00035299 Iteration 2 RMS(Cart)= 0.00033736 RMS(Int)= 0.00003189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92419 0.00592 -0.00182 0.02555 0.02373 3.94792 R2 4.28445 0.00328 0.00025 0.01906 0.01930 4.30375 R3 4.38359 -0.00112 -0.00117 -0.01810 -0.01927 4.36432 R4 4.30247 -0.00032 -0.00069 -0.01130 -0.01199 4.29047 R5 4.30206 -0.00001 -0.00075 -0.00762 -0.00837 4.29369 R6 4.39291 -0.00260 -0.00153 -0.02919 -0.03072 4.36219 R7 4.31034 0.00044 -0.00065 0.00181 0.00118 4.31152 R8 3.93161 0.00498 -0.00180 0.02027 0.01848 3.95009 A1 1.92684 -0.00019 0.00005 -0.00001 0.00007 1.92691 A2 1.92048 -0.00037 -0.00024 -0.00297 -0.00322 1.91725 A3 2.10539 0.00094 0.00022 0.00620 0.00642 2.11180 A4 1.56707 0.00068 -0.00025 -0.00106 -0.00137 1.56570 A5 1.95830 -0.00130 0.00007 -0.00736 -0.00731 1.95099 A6 1.91062 0.00015 0.00001 0.00317 0.00321 1.91382 A7 1.94929 -0.00252 -0.00059 -0.01659 -0.01719 1.93210 A8 1.98227 -0.00243 -0.00017 -0.01408 -0.01432 1.96795 A9 2.03003 0.00573 0.00121 0.03738 0.03857 2.06860 A10 1.55906 0.00165 0.00003 0.00535 0.00536 1.56442 A11 1.95522 -0.00292 -0.00074 -0.02010 -0.02089 1.93433 A12 1.93509 -0.00095 -0.00008 -0.00243 -0.00251 1.93258 A13 1.57994 -0.00132 0.00005 -0.00244 -0.00243 1.57751 A14 1.57618 -0.00102 0.00016 -0.00111 -0.00096 1.57522 D1 -1.91303 0.00027 0.00030 -0.00841 -0.00812 -1.92114 D2 0.03048 0.00012 -0.00005 -0.01204 -0.01212 0.01836 D3 1.96792 0.00039 -0.00013 -0.01016 -0.01032 1.95760 D4 1.91839 -0.00010 -0.00003 0.01163 0.01158 1.92997 D5 -0.03106 -0.00010 0.00006 0.01248 0.01249 -0.01857 D6 -2.01281 0.00100 0.00008 0.02030 0.02037 -1.99244 D7 -2.04162 0.00226 0.00034 0.02829 0.02859 -2.01303 D8 -0.03100 -0.00011 0.00006 0.01238 0.01241 -0.01858 D9 1.92918 -0.00088 -0.00015 0.00897 0.00880 1.93799 D10 2.01051 -0.00229 -0.00072 -0.03014 -0.03087 1.97963 D11 0.03029 0.00014 -0.00004 -0.01184 -0.01197 0.01832 D12 -1.94866 0.00277 0.00076 0.00806 0.00878 -1.93988 Item Value Threshold Converged? Maximum Force 0.005920 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.104655 0.001800 NO RMS Displacement 0.029496 0.001200 NO Predicted change in Energy=-4.813000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.746820 1.192622 -0.272458 2 13 0 -1.654127 2.178586 -0.051031 3 17 0 -5.557862 0.896637 -2.174864 4 35 0 -0.652450 2.581497 1.948183 5 17 0 -3.712391 3.218284 -0.156688 6 17 0 -2.692267 0.148228 -0.124664 7 17 0 -0.561030 2.514517 -1.800781 8 35 0 -5.960452 0.758272 1.596566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253598 0.000000 3 Cl 2.089149 4.625279 0.000000 4 Br 4.860462 2.272125 6.625809 0.000000 5 Cl 2.277445 2.308373 3.587317 3.768185 0.000000 6 Cl 2.309499 2.281559 3.602093 3.791879 3.235263 7 Cl 4.648012 2.090296 5.265529 3.750677 3.623452 8 Br 2.270421 4.824552 3.795380 5.623404 3.765546 6 7 8 6 Cl 0.000000 7 Cl 3.598731 0.000000 8 Br 3.743770 6.616655 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 -1.640147 0.453640 0.029009 2 13 0 1.613037 0.449205 -0.022723 3 17 0 -2.627854 2.294558 0.029403 4 35 0 2.821487 -1.474507 0.016440 5 17 0 -0.009694 0.427029 1.618874 6 17 0 -0.019617 0.433481 -1.616368 7 17 0 2.637280 2.271346 -0.030803 8 35 0 -2.801760 -1.496522 -0.019312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500638 0.2455194 0.1935681 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 826.0413673864 Hartrees. Warning! Br atom 4 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= 700 LenP2D= 4224. 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) = -2352.41595342 A.U. after 10 cycles Convg = 0.8063D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4224. 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 0.000869733 -0.002092946 0.000500245 2 13 0.000549378 0.001471018 0.000367564 3 17 -0.000412334 -0.000049480 -0.001568378 4 35 -0.000810237 -0.000568516 0.001582980 5 17 0.001019078 0.002423214 0.000065548 6 17 -0.000133442 -0.001398240 0.000061491 7 17 -0.000483003 -0.000047865 -0.002127072 8 35 -0.000599173 0.000262815 0.001117622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423214 RMS 0.001107443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003129172 RMS 0.001102548 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=-4.81D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.4270D+00 2.7881D-01 Trust test= 1.39D+00 RLast= 9.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.06151 0.08895 0.10155 0.11000 Eigenvalues --- 0.11915 0.12494 0.13539 0.13569 0.13675 Eigenvalues --- 0.13847 0.14417 0.16369 0.16775 0.17000 Eigenvalues --- 0.17216 0.17585 0.24126 RFO step: Lambda=-1.93783693D-04 EMin= 3.50573766D-03 Quartic linear search produced a step of 0.70459. Iteration 1 RMS(Cart)= 0.03196444 RMS(Int)= 0.00046494 Iteration 2 RMS(Cart)= 0.00046967 RMS(Int)= 0.00006153 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94792 0.00160 0.01672 -0.00759 0.00913 3.95705 R2 4.30375 0.00207 0.01360 0.01106 0.02464 4.32838 R3 4.36432 -0.00008 -0.01358 -0.00034 -0.01393 4.35039 R4 4.29047 0.00119 -0.00845 0.01672 0.00827 4.29875 R5 4.29369 0.00093 -0.00590 0.01042 0.00453 4.29822 R6 4.36219 -0.00046 -0.02165 0.00155 -0.02009 4.34211 R7 4.31152 0.00096 0.00083 0.00883 0.00968 4.32120 R8 3.95009 0.00152 0.01302 -0.00533 0.00769 3.95778 A1 1.92691 -0.00048 0.00005 -0.00385 -0.00375 1.92316 A2 1.91725 -0.00019 -0.00227 -0.00059 -0.00288 1.91437 A3 2.11180 0.00054 0.00452 0.00215 0.00663 2.11843 A4 1.56570 0.00088 -0.00096 0.00383 0.00276 1.56846 A5 1.95099 -0.00100 -0.00515 -0.00619 -0.01139 1.93960 A6 1.91382 0.00036 0.00226 0.00534 0.00765 1.92147 A7 1.93210 -0.00087 -0.01211 -0.00067 -0.01275 1.91935 A8 1.96795 -0.00185 -0.01009 -0.01215 -0.02231 1.94564 A9 2.06860 0.00313 0.02718 0.01606 0.04327 2.11187 A10 1.56442 0.00122 0.00378 0.00389 0.00761 1.57203 A11 1.93433 -0.00136 -0.01472 -0.00523 -0.02001 1.91432 A12 1.93258 -0.00096 -0.00177 -0.00579 -0.00750 1.92508 A13 1.57751 -0.00113 -0.00171 -0.00422 -0.00603 1.57147 A14 1.57522 -0.00096 -0.00068 -0.00326 -0.00401 1.57121 D1 -1.92114 -0.00006 -0.00572 -0.00680 -0.01252 -1.93366 D2 0.01836 0.00001 -0.00854 -0.00645 -0.01505 0.00331 D3 1.95760 0.00063 -0.00727 0.00007 -0.00729 1.95031 D4 1.92997 -0.00020 0.00816 0.00382 0.01189 1.94186 D5 -0.01857 -0.00001 0.00880 0.00655 0.01525 -0.00332 D6 -1.99244 0.00068 0.01435 0.01093 0.02527 -1.96717 D7 -2.01303 0.00163 0.02015 0.01822 0.03827 -1.97476 D8 -0.01858 -0.00001 0.00875 0.00657 0.01525 -0.00333 D9 1.93799 -0.00074 0.00620 0.00113 0.00729 1.94528 D10 1.97963 -0.00069 -0.02175 -0.00742 -0.02919 1.95044 D11 0.01832 0.00002 -0.00843 -0.00643 -0.01501 0.00331 D12 -1.93988 0.00113 0.00619 -0.00151 0.00459 -1.93529 Item Value Threshold Converged? Maximum Force 0.003129 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.106556 0.001800 NO RMS Displacement 0.032091 0.001200 NO Predicted change in Energy=-2.322473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.732144 1.186027 -0.271590 2 13 0 -1.650849 2.181984 -0.055331 3 17 0 -5.559118 0.884558 -2.171587 4 35 0 -0.708837 2.551136 1.981771 5 17 0 -3.694345 3.225658 -0.175732 6 17 0 -2.683535 0.143666 -0.143203 7 17 0 -0.576574 2.528880 -1.819409 8 35 0 -5.931997 0.786735 1.619345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245471 0.000000 3 Cl 2.093981 4.629948 0.000000 4 Br 4.809175 2.274520 6.599476 0.000000 5 Cl 2.290482 2.297744 3.597438 3.744737 0.000000 6 Cl 2.302129 2.286680 3.596142 3.769730 3.243681 7 Cl 4.633331 2.094367 5.258665 3.803546 3.592724 8 Br 2.274800 4.804111 3.810482 5.525021 3.765333 6 7 8 6 Cl 0.000000 7 Cl 3.596970 0.000000 8 Br 3.751349 6.598533 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 -1.625199 0.460851 0.015447 2 13 0 1.620086 0.459575 -0.019276 3 17 0 -2.628794 2.298663 0.015331 4 35 0 2.763042 -1.506744 0.006860 5 17 0 0.009658 0.453056 1.619658 6 17 0 -0.008990 0.459756 -1.623962 7 17 0 2.629815 2.294435 -0.008765 8 35 0 -2.761963 -1.509428 -0.006536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5395845 0.2509214 0.1956769 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 826.2644169721 Hartrees. Warning! Br atom 4 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) 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) = -2352.41621840 A.U. after 10 cycles Convg = 0.8451D-08 -V/T = 2.0096 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 -0.000114999 -0.000794152 -0.000055817 2 13 0.000855794 0.001353528 -0.000156265 3 17 0.000029891 0.000153402 0.000038730 4 35 0.000025696 -0.000438504 0.000230100 5 17 -0.000762797 0.001054339 -0.000027409 6 17 0.000043094 -0.001297273 0.000087428 7 17 -0.000077027 -0.000292732 -0.000086990 8 35 0.000000349 0.000261393 -0.000029776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353528 RMS 0.000542477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000961879 RMS 0.000420569 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= -2.65D-04 DEPred=-2.32D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 9.59D-02 DXNew= 1.4270D+00 2.8758D-01 Trust test= 1.14D+00 RLast= 9.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.05584 0.08904 0.10226 0.10603 Eigenvalues --- 0.11900 0.12595 0.13246 0.13570 0.13607 Eigenvalues --- 0.13698 0.13962 0.16400 0.16828 0.17074 Eigenvalues --- 0.17266 0.19383 0.23962 RFO step: Lambda=-4.12255863D-05 EMin= 3.51451237D-03 Quartic linear search produced a step of 0.16012. Iteration 1 RMS(Cart)= 0.00642285 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95705 -0.00007 0.00146 0.00057 0.00204 3.95909 R2 4.32838 0.00055 0.00395 0.00329 0.00723 4.33562 R3 4.35039 0.00027 -0.00223 0.00235 0.00012 4.35051 R4 4.29875 -0.00007 0.00132 -0.00352 -0.00220 4.29655 R5 4.29822 0.00015 0.00072 -0.00015 0.00057 4.29879 R6 4.34211 0.00080 -0.00322 0.00732 0.00410 4.34621 R7 4.32120 0.00096 0.00155 0.00716 0.00871 4.32991 R8 3.95778 -0.00001 0.00123 0.00064 0.00187 3.95965 A1 1.92316 -0.00031 -0.00060 -0.00175 -0.00235 1.92081 A2 1.91437 0.00007 -0.00046 0.00106 0.00059 1.91496 A3 2.11843 0.00012 0.00106 0.00018 0.00122 2.11965 A4 1.56846 0.00056 0.00044 0.00275 0.00318 1.57164 A5 1.93960 -0.00054 -0.00182 -0.00344 -0.00528 1.93432 A6 1.92147 0.00022 0.00123 0.00200 0.00323 1.92471 A7 1.91935 0.00043 -0.00204 0.00392 0.00188 1.92123 A8 1.94564 -0.00088 -0.00357 -0.00579 -0.00937 1.93627 A9 2.11187 0.00041 0.00693 0.00192 0.00883 2.12070 A10 1.57203 0.00035 0.00122 0.00072 0.00193 1.57396 A11 1.91432 0.00020 -0.00320 0.00222 -0.00099 1.91333 A12 1.92508 -0.00051 -0.00120 -0.00308 -0.00428 1.92081 A13 1.57147 -0.00047 -0.00097 -0.00187 -0.00285 1.56863 A14 1.57121 -0.00044 -0.00064 -0.00161 -0.00227 1.56895 D1 -1.93366 -0.00022 -0.00200 0.00073 -0.00127 -1.93493 D2 0.00331 0.00003 -0.00241 0.00270 0.00029 0.00360 D3 1.95031 0.00042 -0.00117 0.00549 0.00430 1.95461 D4 1.94186 -0.00014 0.00190 -0.00339 -0.00150 1.94036 D5 -0.00332 -0.00003 0.00244 -0.00272 -0.00029 -0.00361 D6 -1.96717 0.00029 0.00405 -0.00040 0.00365 -1.96353 D7 -1.97476 0.00071 0.00613 0.00261 0.00874 -1.96601 D8 -0.00333 -0.00003 0.00244 -0.00272 -0.00028 -0.00361 D9 1.94528 -0.00041 0.00117 -0.00542 -0.00427 1.94101 D10 1.95044 0.00051 -0.00467 0.00635 0.00167 1.95211 D11 0.00331 0.00003 -0.00240 0.00271 0.00029 0.00360 D12 -1.93529 -0.00025 0.00073 0.00047 0.00121 -1.93408 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.019212 0.001800 NO RMS Displacement 0.006429 0.001200 NO Predicted change in Energy=-2.564170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.728781 1.182511 -0.270914 2 13 0 -1.650807 2.187681 -0.055805 3 17 0 -5.555819 0.881994 -2.172220 4 35 0 -0.713474 2.540970 1.986598 5 17 0 -3.697534 3.229805 -0.176175 6 17 0 -2.679210 0.141965 -0.142038 7 17 0 -0.581798 2.529630 -1.825216 8 35 0 -5.929976 0.794088 1.620034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245083 0.000000 3 Cl 2.095058 4.629595 0.000000 4 Br 4.802547 2.274822 6.595170 0.000000 5 Cl 2.294310 2.299914 3.598560 3.749226 0.000000 6 Cl 2.302191 2.291289 3.597799 3.761707 3.251600 7 Cl 4.629045 2.095358 5.251286 3.814105 3.594078 8 Br 2.273637 4.802273 3.811680 5.513426 3.760702 6 7 8 6 Cl 0.000000 7 Cl 3.596272 0.000000 8 Br 3.754683 6.594305 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 -1.622812 0.460521 0.008719 2 13 0 1.622208 0.461204 -0.011487 3 17 0 -2.626795 2.299347 0.007303 4 35 0 2.756620 -1.510521 0.003508 5 17 0 0.005857 0.454642 1.624659 6 17 0 -0.002707 0.458802 -1.626928 7 17 0 2.624480 2.301288 -0.003257 8 35 0 -2.756801 -1.510101 -0.003343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377479 0.2516136 0.1959882 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 825.9039280997 Hartrees. Warning! Br atom 4 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= 4230. 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) = -2352.41625239 A.U. after 8 cycles Convg = 0.3496D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000093461 -0.000401964 -0.000553726 2 13 0.000396099 0.000907471 -0.000358198 3 17 0.000173565 0.000135980 0.000356279 4 35 0.000103213 -0.000216246 -0.000025495 5 17 -0.000260730 0.000213705 -0.000027698 6 17 -0.000218416 -0.000509632 0.000022030 7 17 -0.000146770 -0.000205750 0.000389849 8 35 -0.000140422 0.000076437 0.000196960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907471 RMS 0.000324152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000523811 RMS 0.000220550 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= -3.40D-05 DEPred=-2.56D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.4270D+00 7.0610D-02 Trust test= 1.33D+00 RLast= 2.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.04492 0.08871 0.09554 0.10232 Eigenvalues --- 0.11927 0.12289 0.12802 0.13600 0.13628 Eigenvalues --- 0.13722 0.14008 0.16405 0.16826 0.17087 Eigenvalues --- 0.17391 0.20673 0.23703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.09047825D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47393 -0.47393 Iteration 1 RMS(Cart)= 0.00487990 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95909 -0.00041 0.00096 -0.00236 -0.00139 3.95769 R2 4.33562 0.00014 0.00343 0.00046 0.00389 4.33951 R3 4.35051 -0.00008 0.00006 -0.00207 -0.00201 4.34850 R4 4.29655 0.00022 -0.00104 0.00338 0.00234 4.29889 R5 4.29879 -0.00001 0.00027 -0.00104 -0.00077 4.29802 R6 4.34621 0.00022 0.00194 -0.00058 0.00137 4.34758 R7 4.32991 0.00052 0.00413 0.00278 0.00691 4.33682 R8 3.95965 -0.00044 0.00089 -0.00287 -0.00198 3.95767 A1 1.92081 -0.00016 -0.00111 -0.00073 -0.00185 1.91896 A2 1.91496 0.00004 0.00028 0.00030 0.00058 1.91554 A3 2.11965 0.00006 0.00058 0.00028 0.00084 2.12049 A4 1.57164 0.00017 0.00151 0.00039 0.00190 1.57354 A5 1.93432 -0.00022 -0.00250 -0.00098 -0.00349 1.93083 A6 1.92471 0.00013 0.00153 0.00077 0.00230 1.92701 A7 1.92123 0.00039 0.00089 0.00239 0.00327 1.92450 A8 1.93627 -0.00034 -0.00444 -0.00159 -0.00604 1.93023 A9 2.12070 -0.00007 0.00418 -0.00072 0.00343 2.12413 A10 1.57396 0.00001 0.00091 -0.00049 0.00042 1.57438 A11 1.91333 0.00024 -0.00047 0.00143 0.00096 1.91429 A12 1.92081 -0.00019 -0.00203 -0.00084 -0.00288 1.91792 A13 1.56863 -0.00008 -0.00135 0.00013 -0.00122 1.56741 A14 1.56895 -0.00010 -0.00107 -0.00005 -0.00113 1.56781 D1 -1.93493 -0.00008 -0.00060 0.00240 0.00181 -1.93312 D2 0.00360 0.00001 0.00014 0.00277 0.00291 0.00650 D3 1.95461 0.00019 0.00204 0.00361 0.00563 1.96024 D4 1.94036 -0.00010 -0.00071 -0.00336 -0.00407 1.93629 D5 -0.00361 -0.00001 -0.00014 -0.00277 -0.00291 -0.00652 D6 -1.96353 0.00014 0.00173 -0.00199 -0.00027 -1.96379 D7 -1.96601 0.00029 0.00414 -0.00124 0.00292 -1.96309 D8 -0.00361 -0.00001 -0.00013 -0.00277 -0.00291 -0.00652 D9 1.94101 -0.00017 -0.00202 -0.00366 -0.00569 1.93532 D10 1.95211 0.00038 0.00079 0.00490 0.00568 1.95779 D11 0.00360 0.00001 0.00014 0.00277 0.00290 0.00651 D12 -1.93408 -0.00023 0.00057 0.00154 0.00213 -1.93195 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.012078 0.001800 NO RMS Displacement 0.004884 0.001200 NO Predicted change in Energy=-8.684074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.726798 1.179777 -0.270823 2 13 0 -1.651379 2.192752 -0.056067 3 17 0 -5.549428 0.881611 -2.173599 4 35 0 -0.710423 2.535385 1.986029 5 17 0 -3.700634 3.231816 -0.173697 6 17 0 -2.677459 0.141608 -0.138180 7 17 0 -0.587483 2.528664 -1.828474 8 35 0 -5.933795 0.797030 1.619074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245064 0.000000 3 Cl 2.094320 4.625777 0.000000 4 Br 4.802325 2.274413 6.591923 0.000000 5 Cl 2.296369 2.300638 3.597375 3.753771 0.000000 6 Cl 2.301126 2.294946 3.597046 3.756549 3.255385 7 Cl 4.623819 2.094311 5.239541 3.816490 3.595055 8 Br 2.274874 4.805541 3.813039 5.517260 3.758886 6 7 8 6 Cl 0.000000 7 Cl 3.594875 0.000000 8 Br 3.757825 6.592966 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 -1.621425 0.460878 0.003885 2 13 0 1.623628 0.460830 -0.004710 3 17 0 -2.620032 2.301789 0.001455 4 35 0 2.757484 -1.510791 0.001105 5 17 0 0.002390 0.452560 1.627605 6 17 0 0.001168 0.454183 -1.627779 7 17 0 2.619509 2.303204 -0.000345 8 35 0 -2.759775 -1.508687 -0.001253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373822 0.2516207 0.1960083 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 825.8897855152 Hartrees. Warning! Br atom 4 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= 4230. 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) = -2352.41626290 A.U. after 8 cycles Convg = 0.1957D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000069454 -0.000218557 -0.000086197 2 13 -0.000105970 0.000388987 -0.000171524 3 17 0.000054947 0.000052256 0.000146415 4 35 0.000144232 -0.000029603 -0.000002378 5 17 0.000063847 -0.000127305 -0.000005870 6 17 -0.000286889 -0.000071757 -0.000003509 7 17 0.000029271 -0.000040815 0.000186770 8 35 0.000031109 0.000046795 -0.000063707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388987 RMS 0.000137426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233087 RMS 0.000106620 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= -1.05D-05 DEPred=-8.68D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.4270D+00 5.5361D-02 Trust test= 1.21D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00347 0.04056 0.07963 0.09299 0.10239 Eigenvalues --- 0.11939 0.12084 0.13294 0.13631 0.13637 Eigenvalues --- 0.13745 0.14590 0.16407 0.16827 0.17058 Eigenvalues --- 0.17465 0.17714 0.24667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.14371329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39465 -0.50147 0.10682 Iteration 1 RMS(Cart)= 0.00286988 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95769 -0.00016 -0.00077 -0.00017 -0.00093 3.95676 R2 4.33951 0.00000 0.00076 0.00000 0.00077 4.34028 R3 4.34850 -0.00021 -0.00081 -0.00148 -0.00228 4.34622 R4 4.29889 -0.00008 0.00116 -0.00196 -0.00080 4.29809 R5 4.29802 0.00005 -0.00037 0.00137 0.00100 4.29902 R6 4.34758 -0.00010 0.00010 -0.00077 -0.00066 4.34691 R7 4.33682 0.00023 0.00180 0.00174 0.00354 4.34036 R8 3.95767 -0.00015 -0.00098 0.00004 -0.00094 3.95674 A1 1.91896 -0.00004 -0.00048 -0.00026 -0.00073 1.91823 A2 1.91554 0.00005 0.00016 0.00048 0.00064 1.91618 A3 2.12049 0.00000 0.00020 -0.00010 0.00010 2.12060 A4 1.57354 -0.00004 0.00041 0.00003 0.00043 1.57398 A5 1.93083 -0.00005 -0.00081 -0.00039 -0.00121 1.92963 A6 1.92701 0.00006 0.00056 0.00029 0.00085 1.92786 A7 1.92450 0.00022 0.00109 0.00148 0.00256 1.92707 A8 1.93023 -0.00001 -0.00138 -0.00001 -0.00139 1.92884 A9 2.12413 -0.00023 0.00041 -0.00170 -0.00129 2.12284 A10 1.57438 -0.00012 -0.00004 -0.00054 -0.00058 1.57380 A11 1.91429 0.00016 0.00048 0.00112 0.00161 1.91589 A12 1.91792 0.00002 -0.00068 0.00004 -0.00064 1.91728 A13 1.56741 0.00009 -0.00018 0.00037 0.00019 1.56760 A14 1.56781 0.00006 -0.00020 0.00013 -0.00008 1.56774 D1 -1.93312 -0.00003 0.00085 0.00051 0.00136 -1.93176 D2 0.00650 0.00000 0.00112 0.00100 0.00212 0.00862 D3 1.96024 0.00004 0.00176 0.00126 0.00303 1.96327 D4 1.93629 -0.00005 -0.00145 -0.00119 -0.00264 1.93365 D5 -0.00652 0.00000 -0.00112 -0.00100 -0.00212 -0.00863 D6 -1.96379 0.00006 -0.00049 -0.00063 -0.00112 -1.96491 D7 -1.96309 0.00002 0.00022 -0.00100 -0.00078 -1.96387 D8 -0.00652 0.00000 -0.00112 -0.00100 -0.00211 -0.00863 D9 1.93532 0.00000 -0.00179 -0.00100 -0.00279 1.93253 D10 1.95779 0.00019 0.00206 0.00237 0.00443 1.96222 D11 0.00651 0.00000 0.00112 0.00100 0.00211 0.00862 D12 -1.93195 -0.00013 0.00071 0.00000 0.00071 -1.93125 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009734 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-1.848065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.726697 1.178309 -0.270808 2 13 0 -1.652176 2.195089 -0.055969 3 17 0 -5.546735 0.881943 -2.174440 4 35 0 -0.705272 2.534752 1.984462 5 17 0 -3.702422 3.231644 -0.171570 6 17 0 -2.678114 0.141676 -0.135447 7 17 0 -0.589220 2.527968 -1.828925 8 35 0 -5.936763 0.797262 1.616960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245408 0.000000 3 Cl 2.093826 4.623836 0.000000 4 Br 4.806043 2.274942 6.593028 0.000000 5 Cl 2.296775 2.300286 3.596397 3.757265 0.000000 6 Cl 2.299919 2.296817 3.596454 3.756719 3.255521 7 Cl 4.622557 2.093814 5.235050 3.815159 3.596389 8 Br 2.274451 4.807317 3.812350 5.524711 3.757304 6 7 8 6 Cl 0.000000 7 Cl 3.595239 0.000000 8 Br 3.757595 6.592852 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 -1.622096 0.460047 0.001938 2 13 0 1.623310 0.460667 -0.001637 3 17 0 -2.618177 2.301766 -0.000322 4 35 0 2.762222 -1.508657 0.000316 5 17 0 -0.000085 0.450237 1.628024 6 17 0 0.001012 0.450649 -1.627497 7 17 0 2.616872 2.303732 0.000109 8 35 0 -2.762489 -1.507851 -0.000580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378506 0.2513117 0.1958851 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 825.9165491185 Hartrees. Warning! Br atom 4 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= 4230. 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) = -2352.41626550 A.U. after 7 cycles Convg = 0.7371D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000106548 -0.000147543 -0.000021047 2 13 -0.000155070 0.000144631 0.000072840 3 17 -0.000014185 0.000012123 -0.000012558 4 35 0.000019766 -0.000001786 -0.000113282 5 17 0.000191672 -0.000085622 0.000003160 6 17 -0.000168872 0.000058398 -0.000008788 7 17 0.000054198 0.000017579 0.000040827 8 35 -0.000034057 0.000002221 0.000038848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191672 RMS 0.000086900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177052 RMS 0.000063341 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= -2.59D-06 DEPred=-1.85D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.4270D+00 3.0700D-02 Trust test= 1.40D+00 RLast= 1.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.03408 0.06656 0.09914 0.10246 Eigenvalues --- 0.11668 0.12051 0.13031 0.13606 0.13675 Eigenvalues --- 0.13761 0.14069 0.16228 0.16829 0.17080 Eigenvalues --- 0.17244 0.19263 0.25364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.28099740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34350 -0.19951 -0.26499 0.12100 Iteration 1 RMS(Cart)= 0.00139453 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95676 0.00002 -0.00077 0.00058 -0.00019 3.95657 R2 4.34028 0.00005 -0.00005 0.00083 0.00078 4.34106 R3 4.34622 -0.00014 -0.00109 -0.00105 -0.00214 4.34408 R4 4.29809 0.00005 0.00033 0.00020 0.00053 4.29862 R5 4.29902 -0.00009 0.00016 -0.00098 -0.00082 4.29820 R6 4.34691 -0.00018 -0.00053 -0.00136 -0.00189 4.34502 R7 4.34036 0.00007 0.00116 0.00095 0.00211 4.34247 R8 3.95674 0.00000 -0.00083 0.00053 -0.00030 3.95643 A1 1.91823 -0.00001 -0.00023 -0.00026 -0.00049 1.91773 A2 1.91618 0.00004 0.00023 0.00032 0.00055 1.91673 A3 2.12060 -0.00001 0.00001 0.00000 0.00001 2.12061 A4 1.57398 -0.00007 0.00004 -0.00012 -0.00009 1.57389 A5 1.92963 0.00000 -0.00028 -0.00036 -0.00063 1.92899 A6 1.92786 0.00004 0.00023 0.00040 0.00063 1.92849 A7 1.92707 0.00007 0.00113 0.00045 0.00157 1.92864 A8 1.92884 0.00005 -0.00021 -0.00018 -0.00039 1.92845 A9 2.12284 -0.00014 -0.00102 -0.00044 -0.00145 2.12139 A10 1.57380 -0.00007 -0.00037 -0.00008 -0.00045 1.57335 A11 1.91589 0.00006 0.00081 0.00027 0.00108 1.91697 A12 1.91728 0.00005 -0.00012 0.00009 -0.00002 1.91726 A13 1.56760 0.00008 0.00023 0.00015 0.00039 1.56798 A14 1.56774 0.00007 0.00009 0.00005 0.00014 1.56787 D1 -1.93176 -0.00001 0.00088 -0.00059 0.00029 -1.93147 D2 0.00862 0.00000 0.00111 -0.00033 0.00078 0.00940 D3 1.96327 0.00001 0.00133 -0.00001 0.00132 1.96459 D4 1.93365 -0.00003 -0.00131 0.00006 -0.00126 1.93239 D5 -0.00863 0.00000 -0.00111 0.00034 -0.00077 -0.00941 D6 -1.96491 0.00003 -0.00086 0.00071 -0.00015 -1.96506 D7 -1.96387 -0.00003 -0.00090 0.00049 -0.00041 -1.96428 D8 -0.00863 0.00000 -0.00111 0.00034 -0.00077 -0.00940 D9 1.93253 0.00004 -0.00126 0.00045 -0.00082 1.93171 D10 1.96222 0.00005 0.00214 0.00009 0.00223 1.96445 D11 0.00862 0.00000 0.00111 -0.00033 0.00078 0.00940 D12 -1.93125 -0.00004 0.00040 -0.00060 -0.00020 -1.93144 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004625 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-7.614163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.726674 1.177183 -0.270826 2 13 0 -1.652736 2.196368 -0.055831 3 17 0 -5.545928 0.882103 -2.174884 4 35 0 -0.702824 2.534589 1.982960 5 17 0 -3.702798 3.231141 -0.170783 6 17 0 -2.678827 0.141747 -0.134369 7 17 0 -0.589155 2.528114 -1.828436 8 35 0 -5.938458 0.797399 1.616431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245622 0.000000 3 Cl 2.093725 4.623270 0.000000 4 Br 4.807647 2.274509 6.593483 0.000000 5 Cl 2.297188 2.299288 3.596042 3.758143 0.000000 6 Cl 2.298788 2.297934 3.596122 3.756776 3.254873 7 Cl 4.622795 2.093654 5.234403 3.813096 3.596781 8 Br 2.274729 4.808429 3.812522 5.528474 3.757048 6 7 8 6 Cl 0.000000 7 Cl 3.596017 0.000000 8 Br 3.757709 6.593749 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 -1.622438 0.460052 0.000664 2 13 0 1.623183 0.460043 -0.000064 3 17 0 -2.617139 2.302402 -0.000895 4 35 0 2.764102 -1.507620 -0.000101 5 17 0 -0.000749 0.449333 1.627650 6 17 0 0.000612 0.449154 -1.627222 7 17 0 2.617264 2.302648 0.000362 8 35 0 -2.764372 -1.507276 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382055 0.2511284 0.1958095 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 825.9392034691 Hartrees. Warning! Br atom 4 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= 4230. 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) = -2352.41626646 A.U. after 7 cycles Convg = 0.4701D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000020313 -0.000107934 0.000062477 2 13 -0.000148562 -0.000013738 0.000028510 3 17 -0.000030965 -0.000001711 -0.000043842 4 35 0.000022512 0.000025763 0.000008019 5 17 0.000151321 -0.000003379 0.000003131 6 17 -0.000057351 0.000071890 -0.000009278 7 17 0.000040530 0.000026457 -0.000032361 8 35 0.000002201 0.000002654 -0.000016656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151321 RMS 0.000057118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115829 RMS 0.000036350 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= -9.64D-07 DEPred=-7.61D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.80D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00357 0.03041 0.06019 0.09581 0.10231 Eigenvalues --- 0.11005 0.12022 0.12882 0.13578 0.13711 Eigenvalues --- 0.13775 0.13798 0.16172 0.16832 0.17113 Eigenvalues --- 0.17612 0.20772 0.23808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30151966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56253 -0.54850 -0.20304 0.24770 -0.05869 Iteration 1 RMS(Cart)= 0.00074954 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95657 0.00005 0.00026 -0.00010 0.00017 3.95673 R2 4.34106 0.00007 0.00014 0.00069 0.00083 4.34188 R3 4.34408 -0.00006 -0.00085 -0.00041 -0.00126 4.34282 R4 4.29862 -0.00002 -0.00029 0.00012 -0.00016 4.29845 R5 4.29820 0.00002 -0.00027 0.00051 0.00025 4.29845 R6 4.34502 -0.00012 -0.00109 -0.00072 -0.00181 4.34322 R7 4.34247 -0.00001 0.00044 0.00007 0.00052 4.34298 R8 3.95643 0.00005 0.00030 -0.00012 0.00018 3.95662 A1 1.91773 0.00000 -0.00008 -0.00012 -0.00020 1.91753 A2 1.91673 0.00003 0.00025 0.00012 0.00037 1.91710 A3 2.12061 -0.00002 -0.00008 0.00000 -0.00008 2.12053 A4 1.57389 -0.00005 -0.00021 -0.00013 -0.00034 1.57355 A5 1.92899 0.00001 -0.00002 -0.00011 -0.00013 1.92886 A6 1.92849 0.00002 0.00012 0.00021 0.00033 1.92881 A7 1.92864 0.00000 0.00041 -0.00003 0.00039 1.92903 A8 1.92845 0.00005 0.00035 -0.00008 0.00027 1.92872 A9 2.12139 -0.00005 -0.00096 0.00017 -0.00079 2.12060 A10 1.57335 -0.00002 -0.00023 0.00009 -0.00014 1.57321 A11 1.91697 0.00000 0.00039 -0.00012 0.00027 1.91723 A12 1.91726 0.00003 0.00027 -0.00006 0.00022 1.91748 A13 1.56798 0.00003 0.00028 -0.00001 0.00027 1.56825 A14 1.56787 0.00004 0.00016 0.00006 0.00022 1.56809 D1 -1.93147 -0.00001 -0.00023 -0.00054 -0.00077 -1.93224 D2 0.00940 0.00000 -0.00006 -0.00047 -0.00054 0.00886 D3 1.96459 0.00000 -0.00003 -0.00032 -0.00034 1.96425 D4 1.93239 -0.00001 -0.00006 0.00031 0.00025 1.93264 D5 -0.00941 0.00000 0.00007 0.00047 0.00054 -0.00886 D6 -1.96506 0.00001 0.00016 0.00061 0.00077 -1.96429 D7 -1.96428 -0.00004 -0.00028 0.00053 0.00024 -1.96404 D8 -0.00940 0.00000 0.00007 0.00047 0.00054 -0.00886 D9 1.93171 0.00003 0.00033 0.00043 0.00076 1.93247 D10 1.96445 -0.00001 0.00034 -0.00048 -0.00014 1.96432 D11 0.00940 0.00000 -0.00007 -0.00047 -0.00054 0.00886 D12 -1.93144 0.00000 -0.00043 -0.00036 -0.00080 -1.93224 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-2.009911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.726739 1.176558 -0.270870 2 13 0 -1.652996 2.196565 -0.055824 3 17 0 -5.546994 0.881955 -2.174666 4 35 0 -0.702869 2.534733 1.983021 5 17 0 -3.702257 3.230731 -0.171407 6 17 0 -2.679279 0.141759 -0.134999 7 17 0 -0.588123 2.528664 -1.827702 8 35 0 -5.938142 0.797680 1.616711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245698 0.000000 3 Cl 2.093813 4.623950 0.000000 4 Br 4.807930 2.274641 6.594209 0.000000 5 Cl 2.297626 2.298332 3.596228 3.757965 0.000000 6 Cl 2.298121 2.298207 3.596098 3.757464 3.254161 7 Cl 4.623858 2.093752 5.236644 3.812456 3.596393 8 Br 2.274644 4.807986 3.812432 5.528076 3.757165 6 7 8 6 Cl 0.000000 7 Cl 3.596595 0.000000 8 Br 3.757514 6.594164 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 -1.622772 0.460060 0.000143 2 13 0 1.622925 0.460117 0.000087 3 17 0 -2.618324 2.302050 -0.000566 4 35 0 2.764110 -1.507543 -0.000164 5 17 0 -0.000395 0.449991 1.627065 6 17 0 -0.000012 0.449818 -1.627096 7 17 0 2.618320 2.302124 0.000417 8 35 0 -2.763966 -1.507600 0.000166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382743 0.2511082 0.1957940 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 825.9376707582 Hartrees. Warning! Br atom 4 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= 4230. 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) = -2352.41626676 A.U. after 6 cycles Convg = 0.7632D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 -0.000015780 -0.000052518 0.000016303 2 13 -0.000038673 -0.000027166 0.000030460 3 17 -0.000015222 0.000000905 -0.000017177 4 35 -0.000003069 0.000006695 -0.000007497 5 17 0.000044991 0.000045538 0.000002449 6 17 0.000016801 0.000022041 -0.000002080 7 17 0.000016902 0.000006010 -0.000022412 8 35 -0.000005950 -0.000001505 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052518 RMS 0.000023103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056148 RMS 0.000014069 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.04D-07 DEPred=-2.01D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 3.36D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.02996 0.05758 0.08292 0.10233 Eigenvalues --- 0.11437 0.12071 0.12927 0.13524 0.13669 Eigenvalues --- 0.13795 0.13886 0.16079 0.16833 0.17111 Eigenvalues --- 0.18260 0.18309 0.22597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.88436009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35418 -0.38336 -0.05950 0.11497 -0.02629 Iteration 1 RMS(Cart)= 0.00045465 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95673 0.00002 0.00011 0.00002 0.00013 3.95686 R2 4.34188 0.00006 0.00030 0.00024 0.00054 4.34243 R3 4.34282 0.00001 -0.00023 0.00013 -0.00011 4.34271 R4 4.29845 0.00000 0.00006 -0.00006 0.00000 4.29845 R5 4.29845 -0.00001 0.00000 -0.00005 -0.00004 4.29840 R6 4.34322 -0.00002 -0.00049 0.00008 -0.00041 4.34281 R7 4.34298 -0.00002 -0.00001 -0.00005 -0.00006 4.34292 R8 3.95662 0.00003 0.00011 0.00009 0.00020 3.95681 A1 1.91753 0.00000 -0.00004 -0.00004 -0.00008 1.91745 A2 1.91710 0.00001 0.00007 0.00009 0.00017 1.91727 A3 2.12053 -0.00001 -0.00002 -0.00006 -0.00007 2.12045 A4 1.57355 -0.00002 -0.00011 -0.00004 -0.00014 1.57341 A5 1.92886 0.00001 -0.00001 0.00002 0.00001 1.92886 A6 1.92881 0.00001 0.00008 0.00003 0.00011 1.92892 A7 1.92903 -0.00001 -0.00005 0.00003 -0.00002 1.92901 A8 1.92872 0.00001 0.00007 0.00005 0.00013 1.92885 A9 2.12060 -0.00001 -0.00003 -0.00014 -0.00018 2.12042 A10 1.57321 0.00001 0.00003 0.00004 0.00007 1.57327 A11 1.91723 0.00000 -0.00005 0.00011 0.00005 1.91729 A12 1.91748 0.00000 0.00006 -0.00004 0.00002 1.91750 A13 1.56825 0.00000 0.00004 -0.00003 0.00001 1.56826 A14 1.56809 0.00001 0.00005 0.00003 0.00008 1.56817 D1 -1.93224 -0.00001 -0.00036 -0.00015 -0.00050 -1.93274 D2 0.00886 0.00000 -0.00032 -0.00007 -0.00039 0.00847 D3 1.96425 0.00000 -0.00028 -0.00005 -0.00033 1.96392 D4 1.93264 -0.00001 0.00025 0.00002 0.00027 1.93291 D5 -0.00886 0.00000 0.00033 0.00007 0.00039 -0.00847 D6 -1.96429 0.00000 0.00037 0.00006 0.00043 -1.96387 D7 -1.96404 -0.00001 0.00024 -0.00001 0.00023 -1.96381 D8 -0.00886 0.00000 0.00033 0.00007 0.00039 -0.00847 D9 1.93247 0.00001 0.00039 0.00006 0.00045 1.93291 D10 1.96432 -0.00001 -0.00036 -0.00001 -0.00036 1.96396 D11 0.00886 0.00000 -0.00032 -0.00007 -0.00039 0.00847 D12 -1.93224 0.00000 -0.00028 -0.00019 -0.00047 -1.93272 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.906554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2976 -DE/DX = 0.0001 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,7) 2.0938 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8666 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8418 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4971 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.158 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5154 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.5128 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.5252 -DE/DX = 0.0 ! ! A8 A(4,2,6) 110.5076 -DE/DX = 0.0 ! ! A9 A(4,2,7) 121.5014 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1382 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8494 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.8634 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8543 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8451 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -110.7091 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.5078 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 112.5432 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 110.7321 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.5079 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -112.5456 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -112.5311 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.5078 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 110.7221 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 112.5472 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.5077 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -110.7093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.726739 1.176558 -0.270870 2 13 0 -1.652996 2.196565 -0.055824 3 17 0 -5.546994 0.881955 -2.174666 4 35 0 -0.702869 2.534733 1.983021 5 17 0 -3.702257 3.230731 -0.171407 6 17 0 -2.679279 0.141759 -0.134999 7 17 0 -0.588123 2.528664 -1.827702 8 35 0 -5.938142 0.797680 1.616711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245698 0.000000 3 Cl 2.093813 4.623950 0.000000 4 Br 4.807930 2.274641 6.594209 0.000000 5 Cl 2.297626 2.298332 3.596228 3.757965 0.000000 6 Cl 2.298121 2.298207 3.596098 3.757464 3.254161 7 Cl 4.623858 2.093752 5.236644 3.812456 3.596393 8 Br 2.274644 4.807986 3.812432 5.528076 3.757165 6 7 8 6 Cl 0.000000 7 Cl 3.596595 0.000000 8 Br 3.757514 6.594164 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 -1.622772 0.460060 0.000143 2 13 0 1.622925 0.460117 0.000087 3 17 0 -2.618324 2.302050 -0.000566 4 35 0 2.764110 -1.507543 -0.000164 5 17 0 -0.000395 0.449991 1.627065 6 17 0 -0.000012 0.449818 -1.627096 7 17 0 2.618320 2.302124 0.000417 8 35 0 -2.763966 -1.507600 0.000166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382743 0.2511082 0.1957940 ********************************************************************** 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 -- -101.59183-101.59178-101.53729-101.53723 -56.16350 Alpha occ. eigenvalues -- -56.16343 -9.52755 -9.52748 -9.47104 -9.47098 Alpha occ. eigenvalues -- -7.28553 -7.28548 -7.28465 -7.28461 -7.28122 Alpha occ. eigenvalues -- -7.28116 -7.23066 -7.23061 -7.22600 -7.22595 Alpha occ. eigenvalues -- -7.22578 -7.22573 -4.25133 -4.25128 -2.80533 Alpha occ. eigenvalues -- -2.80527 -2.80453 -2.80446 -2.80282 -2.80277 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77942 -0.51124 -0.50845 -0.46393 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41235 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35259 -0.35065 -0.34941 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31903 Alpha virt. eigenvalues -- -0.06380 -0.04767 -0.03208 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02804 0.03035 0.05135 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13386 0.14619 0.14935 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27898 0.32834 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33675 0.34871 0.37522 0.37702 0.37836 Alpha virt. eigenvalues -- 0.40933 0.43203 0.43770 0.47850 0.47931 Alpha virt. eigenvalues -- 0.50576 0.51283 0.52096 0.53706 0.54157 Alpha virt. eigenvalues -- 0.54403 0.55278 0.55283 0.58692 0.61770 Alpha virt. eigenvalues -- 0.61976 0.63109 0.64141 0.65060 0.65093 Alpha virt. eigenvalues -- 0.66715 0.69179 0.74053 0.79899 0.80704 Alpha virt. eigenvalues -- 0.81573 0.84441 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86034 0.89708 0.95225 0.95326 Alpha virt. eigenvalues -- 0.97359 0.97549 1.05756 1.06516 1.09205 Alpha virt. eigenvalues -- 1.14470 1.25503 1.25852 19.15922 19.51529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290010 -0.043754 0.420072 -0.002334 0.199197 0.199043 2 Al -0.043754 11.289951 -0.004527 0.449392 0.198981 0.199076 3 Cl 0.420072 -0.004527 16.823600 -0.000003 -0.018417 -0.018425 4 Br -0.002334 0.449392 -0.000003 6.755188 -0.018054 -0.018078 5 Cl 0.199197 0.198981 -0.018417 -0.018054 16.883959 -0.050092 6 Cl 0.199043 0.199076 -0.018425 -0.018078 -0.050092 16.884190 7 Cl -0.004526 0.420081 0.000022 -0.017285 -0.018410 -0.018403 8 Br 0.449403 -0.002333 -0.017287 0.000005 -0.018088 -0.018074 7 8 1 Al -0.004526 0.449403 2 Al 0.420081 -0.002333 3 Cl 0.000022 -0.017287 4 Br -0.017285 0.000005 5 Cl -0.018410 -0.018088 6 Cl -0.018403 -0.018074 7 Cl 16.823453 -0.000003 8 Br -0.000003 6.755287 Mulliken atomic charges: 1 1 Al 0.492889 2 Al 0.493132 3 Cl -0.185035 4 Br -0.148831 5 Cl -0.159077 6 Cl -0.159238 7 Cl -0.184929 8 Br -0.148911 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492889 2 Al 0.493132 3 Cl -0.185035 4 Br -0.148831 5 Cl -0.159077 6 Cl -0.159238 7 Cl -0.184929 8 Br -0.148911 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.1507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 0.1664 Z= 0.0018 Tot= 0.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8687 YY= -114.5107 ZZ= -102.9067 XY= 0.0015 XZ= -0.0019 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4400 YY= -3.0820 ZZ= 8.5220 XY= 0.0015 XZ= -0.0019 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0306 YYY= -115.0224 ZZZ= 0.0046 XYY= 0.0152 XXY= -37.7823 XXZ= 0.0020 XZZ= 0.0045 YZZ= -32.7050 YYZ= -0.0004 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9481 YYYY= -1427.2556 ZZZZ= -521.2846 XXXY= 0.0049 XXXZ= -0.0471 YYYX= 0.0106 YYYZ= -0.0001 ZZZX= -0.0298 ZZZY= 0.0038 XXYY= -767.8101 XXZZ= -572.9802 YYZZ= -330.3494 XXYZ= 0.0037 YYXZ= -0.0149 ZZXY= 0.0007 N-N= 8.259376707582D+02 E-N=-7.235302220721D+03 KE= 2.329923499135D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\lm2510_dime r3_cisBr\\0,1\Al,-4.7267388738,1.1765579056,-0.2708695756\Al,-1.652996 1228,2.1965647786,-0.0558240164\Cl,-5.5469944337,0.8819547012,-2.17466 64914\Br,-0.7028687721,2.5347327008,1.9830213348\Cl,-3.7022567683,3.23 07313384,-0.1714069117\Cl,-2.6792790836,0.1417587346,-0.134999287\Cl,- 0.5881228166,2.5286635131,-1.8277023065\Br,-5.9381422291,0.7976798277, 1.6167108037\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162668\RMSD =7.632e-09\RMSF=2.310e-05\Dipole=0.0054452,0.0017654,-0.0652277\Quadru pole=-3.0107319,5.3088828,-2.2981509,-3.0964164,-0.0806267,-0.1288751\ PG=C01 [X(Al2Br2Cl4)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 7 minutes 14.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 14:16:28 2012.