Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66478/Gau-20902.inp -scrdir=/home/scan-user-1/run/66478/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20903. 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.2967523.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_dimer2_Brsameside ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -4.81611 1.18073 -0.2774 Al -1.66218 2.21687 -0.03424 Cl -6.04781 0.71143 1.53375 Cl -5.72818 0.8984 -2.30373 Br -0.36797 2.66514 1.92437 Br -0.19059 2.53758 -1.88995 Cl -3.89066 3.23019 -0.13666 Cl -2.65906 0.09985 -0.08964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 2.2531 estimate D2E/DX2 ! ! R4 R(1,8) 2.42 estimate D2E/DX2 ! ! R5 R(2,5) 2.39 estimate D2E/DX2 ! ! R6 R(2,6) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.4502 estimate D2E/DX2 ! ! R8 R(2,8) 2.3406 estimate D2E/DX2 ! ! A1 A(3,1,4) 118.7588 estimate D2E/DX2 ! ! A2 A(3,1,7) 111.4641 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.5 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.7795 estimate D2E/DX2 ! ! A5 A(4,1,8) 112.137 estimate D2E/DX2 ! ! A6 A(7,1,8) 92.0241 estimate D2E/DX2 ! ! A7 A(5,2,6) 106.1233 estimate D2E/DX2 ! ! A8 A(5,2,7) 116.6924 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.8137 estimate D2E/DX2 ! ! A10 A(6,2,7) 118.1685 estimate D2E/DX2 ! ! A11 A(6,2,8) 111.4215 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.1809 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.7097 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 114.0767 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -112.2309 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 2.1882 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -115.9282 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 110.0385 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -2.2912 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -119.8154 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.7352 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -2.2612 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 121.3367 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -117.9961 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 2.1058 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 -6.047806 0.711430 1.533751 4 17 0 -5.728182 0.898401 -2.303729 5 35 0 -0.367966 2.665144 1.924372 6 35 0 -0.190589 2.537576 -1.889947 7 17 0 -3.890664 3.230189 -0.136656 8 17 0 -2.659062 0.099850 -0.089639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.328653 0.000000 3 Cl 2.240000 4.894754 0.000000 4 Cl 2.240000 4.839555 3.855304 0.000000 5 Br 5.180466 2.390000 6.019149 7.051959 0.000000 6 Br 5.082985 2.390000 7.025917 5.789909 3.820571 7 Cl 2.253112 2.450188 3.713174 3.675583 4.120257 8 Cl 2.420001 2.340646 3.806968 3.867734 3.985737 6 7 8 6 Br 0.000000 7 Cl 4.152626 0.000000 8 Cl 3.908577 3.364235 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 -2.396931 -0.019168 -0.000310 2 13 0 0.931324 -0.019560 0.051177 3 17 0 -3.576016 -1.918877 -0.136196 4 17 0 -3.497824 1.930801 0.056767 5 35 0 2.440330 -1.872912 0.041669 6 35 0 2.291500 1.944188 -0.024415 7 17 0 -0.897652 -0.097756 1.679720 8 17 0 -0.649751 -0.031298 -1.674711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4895212 0.2323032 0.1796966 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 792.3427966560 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= 4111. 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) = -2352.38917924 A.U. after 12 cycles Convg = 0.7316D-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 -- -101.61053-101.60413-101.53829-101.53805 -56.19228 Alpha occ. eigenvalues -- -56.19061 -9.54486 -9.53777 -9.46960 -9.46937 Alpha occ. eigenvalues -- -7.30302 -7.30213 -7.29852 -7.29591 -7.29519 Alpha occ. eigenvalues -- -7.29149 -7.22994 -7.22971 -7.22450 -7.22430 Alpha occ. eigenvalues -- -7.22426 -7.22408 -4.27448 -4.27326 -2.82860 Alpha occ. eigenvalues -- -2.82794 -2.82722 -2.82666 -2.82627 -2.82462 Alpha occ. eigenvalues -- -0.91536 -0.89485 -0.82648 -0.81998 -0.77789 Alpha occ. eigenvalues -- -0.76697 -0.51524 -0.51060 -0.46593 -0.43401 Alpha occ. eigenvalues -- -0.42517 -0.42094 -0.40804 -0.40312 -0.38858 Alpha occ. eigenvalues -- -0.36364 -0.34935 -0.34809 -0.33973 -0.33477 Alpha occ. eigenvalues -- -0.32892 -0.32667 -0.31443 -0.30486 Alpha virt. eigenvalues -- -0.11578 -0.09068 -0.04960 -0.01390 -0.00095 Alpha virt. eigenvalues -- 0.00462 0.01387 0.01841 0.07708 0.11214 Alpha virt. eigenvalues -- 0.12583 0.13520 0.14375 0.15714 0.17003 Alpha virt. eigenvalues -- 0.18878 0.28400 0.31094 0.33349 0.33837 Alpha virt. eigenvalues -- 0.34017 0.36093 0.37143 0.38155 0.38494 Alpha virt. eigenvalues -- 0.42818 0.43867 0.45161 0.47490 0.49341 Alpha virt. eigenvalues -- 0.49435 0.49977 0.51151 0.51322 0.52525 Alpha virt. eigenvalues -- 0.53387 0.54548 0.55925 0.57589 0.58106 Alpha virt. eigenvalues -- 0.58510 0.60214 0.60922 0.61550 0.63258 Alpha virt. eigenvalues -- 0.64178 0.69275 0.73636 0.79059 0.79516 Alpha virt. eigenvalues -- 0.79874 0.81618 0.83081 0.84991 0.85701 Alpha virt. eigenvalues -- 0.85733 0.85875 0.86852 0.90790 0.92195 Alpha virt. eigenvalues -- 0.93814 0.95903 1.00247 1.02092 1.06236 Alpha virt. eigenvalues -- 1.10097 1.17253 1.19065 18.92887 19.21346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.242776 -0.050521 0.374688 0.374229 -0.004433 -0.004090 2 Al -0.050521 11.342875 -0.003851 -0.003922 0.401466 0.400973 3 Cl 0.374688 -0.003851 16.924606 -0.013435 0.000008 0.000000 4 Cl 0.374229 -0.003922 -0.013435 16.924078 0.000000 0.000008 5 Br -0.004433 0.401466 0.000008 0.000000 6.832915 -0.028317 6 Br -0.004090 0.400973 0.000000 0.000008 -0.028317 6.837322 7 Cl 0.218948 0.151386 -0.014990 -0.016450 -0.008485 -0.007787 8 Cl 0.172549 0.186514 -0.012361 -0.010666 -0.011612 -0.013993 7 8 1 Al 0.218948 0.172549 2 Al 0.151386 0.186514 3 Cl -0.014990 -0.012361 4 Cl -0.016450 -0.010666 5 Br -0.008485 -0.011612 6 Br -0.007787 -0.013993 7 Cl 16.893202 -0.040466 8 Cl -0.040466 16.931450 Mulliken atomic charges: 1 1 Al 0.675854 2 Al 0.575081 3 Cl -0.254665 4 Cl -0.253843 5 Br -0.181540 6 Br -0.184116 7 Cl -0.175358 8 Cl -0.201414 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.675854 2 Al 0.575081 3 Cl -0.254665 4 Cl -0.253843 5 Br -0.181540 6 Br -0.184116 7 Cl -0.175358 8 Cl -0.201414 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3412.6524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1621 Y= -0.1656 Z= 0.3583 Tot= 0.4267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.8743 YY= -117.1466 ZZ= -103.5296 XY= -0.0918 XZ= -0.2290 YZ= -0.2769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0241 YY= -2.2965 ZZ= 11.3205 XY= -0.0918 XZ= -0.2290 YZ= -0.2769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 195.6103 YYY= 2.3567 ZZZ= 1.2529 XYY= 64.7244 XXY= 1.5437 XXZ= 0.6035 XZZ= 51.7292 YZZ= 0.6993 YYZ= -0.0041 XYZ= 1.2122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3907.6353 YYYY= -1396.2881 ZZZZ= -547.7428 XXXY= -7.2861 XXXZ= -7.8711 YYYX= -3.9649 YYYZ= -4.2987 ZZZX= 0.5973 ZZZY= -4.8994 XXYY= -900.6343 XXZZ= -695.0545 YYZZ= -330.8893 XXYZ= -4.5141 YYXZ= -2.2740 ZZXY= -1.2556 N-N= 7.923427966560D+02 E-N=-7.166841183282D+03 KE= 2.329219868796D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4111. 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 -0.026618542 -0.017831881 -0.002360890 2 13 0.021455142 0.001869113 0.000344889 3 17 0.021464970 0.007372886 -0.029235066 4 17 0.016664434 0.003644997 0.032971938 5 35 -0.019050618 -0.004388833 -0.014589155 6 35 -0.019984431 -0.002581338 0.013012522 7 17 0.015901628 -0.006216012 0.000820703 8 17 -0.009832583 0.018131068 -0.000964942 ------------------------------------------------------------------- Cartesian Forces: Max 0.032971938 RMS 0.015985517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037071855 RMS 0.012175829 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=-3.00565073D-02 EMin= 3.53619583D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.06477639 RMS(Int)= 0.00071142 Iteration 2 RMS(Cart)= 0.00111236 RMS(Int)= 0.00010210 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00010210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03699 0.00000 -0.12907 -0.12907 4.10392 R2 4.23299 -0.03707 0.00000 -0.12937 -0.12937 4.10362 R3 4.25776 0.00010 0.00000 -0.00248 -0.00253 4.25523 R4 4.57314 -0.01481 0.00000 -0.07713 -0.07714 4.49600 R5 4.51645 -0.02310 0.00000 -0.13623 -0.13623 4.38021 R6 4.51645 -0.02275 0.00000 -0.13422 -0.13422 4.38223 R7 4.63018 -0.01565 0.00000 -0.07932 -0.07931 4.55087 R8 4.42318 -0.01110 0.00000 -0.04437 -0.04431 4.37887 A1 2.07273 0.00242 0.00000 0.01028 0.01018 2.08291 A2 1.94541 0.00088 0.00000 0.00399 0.00394 1.94935 A3 1.91114 -0.00127 0.00000 -0.00479 -0.00478 1.90635 A4 1.91601 0.00201 0.00000 0.00795 0.00784 1.92386 A5 1.95716 -0.00265 0.00000 -0.01077 -0.01076 1.94640 A6 1.60612 -0.00262 0.00000 -0.01210 -0.01218 1.59394 A7 1.85220 0.01593 0.00000 0.05721 0.05706 1.90926 A8 2.03667 -0.00813 0.00000 -0.02975 -0.02990 2.00677 A9 2.00388 -0.00194 0.00000 -0.00666 -0.00698 1.99690 A10 2.06243 -0.00869 0.00000 -0.03102 -0.03109 2.03134 A11 1.94467 -0.00046 0.00000 0.00099 0.00073 1.94541 A12 1.55650 -0.00004 0.00000 -0.00269 -0.00272 1.55378 A13 1.57080 0.00029 0.00000 0.00355 0.00351 1.57430 A14 1.54828 0.00237 0.00000 0.01131 0.01147 1.55974 D1 1.99101 -0.00233 0.00000 -0.01064 -0.01071 1.98030 D2 -1.95880 0.00357 0.00000 0.01413 0.01422 -1.94458 D3 0.03819 0.00003 0.00000 -0.00089 -0.00091 0.03728 D4 -2.02333 0.00035 0.00000 0.00271 0.00272 -2.02061 D5 1.92053 0.00047 0.00000 0.00225 0.00230 1.92283 D6 -0.03999 0.00000 0.00000 0.00123 0.00124 -0.03875 D7 -2.09117 0.00423 0.00000 0.01763 0.01745 -2.07372 D8 1.95015 -0.00250 0.00000 -0.00616 -0.00602 1.94412 D9 -0.03947 -0.00001 0.00000 0.00117 0.00119 -0.03828 D10 2.11772 -0.00953 0.00000 -0.03708 -0.03709 2.08063 D11 -2.05942 0.00975 0.00000 0.03444 0.03451 -2.02491 D12 0.03675 0.00013 0.00000 -0.00050 -0.00052 0.03623 Item Value Threshold Converged? Maximum Force 0.037072 0.000450 NO RMS Force 0.012176 0.000300 NO Maximum Displacement 0.183567 0.001800 NO RMS Displacement 0.064521 0.001200 NO Predicted change in Energy=-1.508724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.794032 1.189128 -0.275427 2 13 0 -1.660282 2.204455 -0.037178 3 17 0 -5.977406 0.735358 1.488091 4 17 0 -5.664288 0.900875 -2.243967 5 35 0 -0.465106 2.635950 1.901396 6 35 0 -0.286308 2.528299 -1.877005 7 17 0 -3.839795 3.223966 -0.136348 8 17 0 -2.675345 0.122167 -0.093048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.302732 0.000000 3 Cl 2.171700 4.808560 0.000000 4 Cl 2.171540 4.754082 3.748826 0.000000 5 Br 5.056823 2.317910 5.845385 6.872119 0.000000 6 Br 4.967696 2.318975 6.850337 5.630794 3.784161 7 Cl 2.251772 2.408218 3.660786 3.628717 3.985811 8 Cl 2.379181 2.317196 3.712090 3.763857 3.896417 6 7 8 6 Br 0.000000 7 Cl 4.017600 0.000000 8 Cl 3.831380 3.313454 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 -2.351245 -0.018769 0.009765 2 13 0 0.951412 -0.015772 0.031853 3 17 0 -3.483864 -1.867462 -0.115879 4 17 0 -3.409602 1.876993 0.049163 5 35 0 2.359630 -1.856866 0.032432 6 35 0 2.220550 1.924354 -0.021486 7 17 0 -0.821185 -0.090741 1.660285 8 17 0 -0.644672 -0.031320 -1.647931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5044206 0.2452753 0.1886985 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 808.5199015776 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= 693 LenP2D= 4159. 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) = -2352.40615781 A.U. after 11 cycles Convg = 0.8184D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4159. 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 -0.016445437 -0.013601802 -0.001357179 2 13 0.008506637 0.000680329 -0.000184422 3 17 0.013248628 0.004722714 -0.017829812 4 17 0.010459093 0.002363590 0.020146658 5 35 -0.010674357 -0.002056986 -0.004296608 6 35 -0.010871625 -0.000986388 0.003530708 7 17 0.012690644 -0.002526417 0.000676430 8 17 -0.006913583 0.011404960 -0.000685775 ------------------------------------------------------------------- Cartesian Forces: Max 0.020146658 RMS 0.009533409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022769418 RMS 0.007596530 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= -1.70D-02 DEPred=-1.51D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1589D-01 Trust test= 1.13D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.08027 0.08882 0.09551 0.10646 Eigenvalues --- 0.11741 0.12598 0.13623 0.13758 0.13813 Eigenvalues --- 0.13996 0.14087 0.16172 0.16345 0.16395 Eigenvalues --- 0.17088 0.18233 0.25047 RFO step: Lambda=-3.65622387D-03 EMin= 3.53805345D-03 Quartic linear search produced a step of 1.07506. Iteration 1 RMS(Cart)= 0.09990752 RMS(Int)= 0.00255662 Iteration 2 RMS(Cart)= 0.00277269 RMS(Int)= 0.00048679 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00048678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10392 -0.02268 -0.13876 -0.04314 -0.18190 3.92202 R2 4.10362 -0.02277 -0.13908 -0.04363 -0.18271 3.92091 R3 4.25523 0.00210 -0.00272 0.02291 0.01996 4.27519 R4 4.49600 -0.01014 -0.08293 -0.04172 -0.12470 4.37130 R5 4.38021 -0.00948 -0.14646 0.07824 -0.06822 4.31200 R6 4.38223 -0.00938 -0.14429 0.07623 -0.06807 4.31416 R7 4.55087 -0.01183 -0.08527 -0.05890 -0.14411 4.40676 R8 4.37887 -0.00668 -0.04764 -0.00927 -0.05669 4.32218 A1 2.08291 0.00210 0.01095 0.01123 0.02189 2.10480 A2 1.94935 0.00013 0.00423 -0.00310 0.00097 1.95032 A3 1.90635 -0.00073 -0.00514 0.00086 -0.00427 1.90209 A4 1.92386 0.00111 0.00843 0.00213 0.01015 1.93400 A5 1.94640 -0.00206 -0.01156 -0.00871 -0.02022 1.92618 A6 1.59394 -0.00158 -0.01309 -0.00753 -0.02102 1.57293 A7 1.90926 0.01354 0.06134 0.06376 0.12420 2.03346 A8 2.00677 -0.00684 -0.03214 -0.03112 -0.06410 1.94267 A9 1.99690 -0.00234 -0.00750 -0.01390 -0.02300 1.97390 A10 2.03134 -0.00745 -0.03343 -0.03510 -0.06900 1.96234 A11 1.94541 -0.00086 0.00079 -0.00243 -0.00288 1.94253 A12 1.55378 0.00071 -0.00293 0.00340 0.00033 1.55411 A13 1.57430 -0.00030 0.00377 0.00081 0.00446 1.57876 A14 1.55974 0.00117 0.01233 0.00357 0.01654 1.57629 D1 1.98030 -0.00145 -0.01152 -0.00613 -0.01785 1.96245 D2 -1.94458 0.00267 0.01528 0.00891 0.02447 -1.92011 D3 0.03728 0.00001 -0.00098 -0.00322 -0.00430 0.03298 D4 -2.02061 0.00064 0.00292 0.00988 0.01282 -2.00779 D5 1.92283 0.00017 0.00247 0.00117 0.00386 1.92669 D6 -0.03875 0.00004 0.00133 0.00377 0.00512 -0.03363 D7 -2.07372 0.00375 0.01876 0.02413 0.04206 -2.03167 D8 1.94412 -0.00206 -0.00647 -0.00431 -0.01025 1.93387 D9 -0.03828 0.00002 0.00128 0.00357 0.00492 -0.03336 D10 2.08063 -0.00772 -0.03988 -0.03893 -0.07879 2.00184 D11 -2.02491 0.00806 0.03710 0.03443 0.07179 -1.95312 D12 0.03623 0.00008 -0.00056 -0.00285 -0.00360 0.03263 Item Value Threshold Converged? Maximum Force 0.022769 0.000450 NO RMS Force 0.007597 0.000300 NO Maximum Displacement 0.291558 0.001800 NO RMS Displacement 0.099506 0.001200 NO Predicted change in Energy=-1.054428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.761251 1.195727 -0.271756 2 13 0 -1.659499 2.179278 -0.043744 3 17 0 -5.873628 0.781300 1.430691 4 17 0 -5.569483 0.898976 -2.159538 5 35 0 -0.619391 2.593814 1.944471 6 35 0 -0.425452 2.530651 -1.932011 7 17 0 -3.747234 3.213768 -0.139726 8 17 0 -2.706621 0.146684 -0.101873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.261937 0.000000 3 Cl 2.075442 4.678375 0.000000 4 Cl 2.074854 4.626417 3.605010 0.000000 5 Br 4.901154 2.281811 5.581772 6.649720 0.000000 6 Br 4.830903 2.282956 6.637064 5.401406 3.881845 7 Cl 2.262333 2.331956 3.592306 3.571903 3.809412 8 Cl 2.313192 2.287200 3.575112 3.604983 3.812152 6 7 8 6 Br 0.000000 7 Cl 3.835775 0.000000 8 Cl 3.773120 3.239029 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 -2.285028 -0.018478 0.024035 2 13 0 0.976727 -0.007778 -0.008654 3 17 0 -3.343837 -1.801313 -0.064759 4 17 0 -3.280901 1.801711 0.037013 5 35 0 2.236287 -1.910293 0.016030 6 35 0 2.117661 1.969629 -0.013164 7 17 0 -0.686790 -0.071651 1.624334 8 17 0 -0.652018 -0.030830 -1.614251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5028733 0.2666808 0.1995345 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 830.8870063209 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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=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) = -2352.41528906 A.U. after 11 cycles Convg = 0.7248D-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 0.003978803 -0.002431621 0.000737674 2 13 0.001504507 0.001695481 -0.000237209 3 17 -0.003052012 -0.000559543 0.005525562 4 17 -0.001844693 -0.000710981 -0.006110640 5 35 -0.002759020 -0.000866034 0.000278922 6 35 -0.002813558 -0.000287025 -0.000315322 7 17 0.004715118 0.003070623 0.000207498 8 17 0.000270856 0.000089099 -0.000086483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110640 RMS 0.002559469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006379182 RMS 0.002327744 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= -9.13D-03 DEPred=-1.05D-02 R= 8.66D-01 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1875D+00 Trust test= 8.66D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.08420 0.08883 0.10069 0.10668 Eigenvalues --- 0.11923 0.12670 0.13477 0.13650 0.13681 Eigenvalues --- 0.13747 0.14080 0.16432 0.16662 0.17088 Eigenvalues --- 0.17230 0.20590 0.25347 RFO step: Lambda=-1.09473835D-03 EMin= 3.54216139D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.03057294 RMS(Int)= 0.00036506 Iteration 2 RMS(Cart)= 0.00036784 RMS(Int)= 0.00004497 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92202 0.00628 -0.00005 0.02529 0.02525 3.94726 R2 3.92091 0.00638 -0.00005 0.02582 0.02578 3.94668 R3 4.27519 0.00388 0.00001 0.02253 0.02252 4.29771 R4 4.37130 -0.00038 -0.00003 -0.01368 -0.01371 4.35759 R5 4.31200 -0.00117 -0.00002 -0.02017 -0.02018 4.29181 R6 4.31416 -0.00130 -0.00002 -0.02155 -0.02157 4.29260 R7 4.40676 -0.00332 -0.00004 -0.03695 -0.03699 4.36977 R8 4.32218 -0.00037 -0.00001 -0.00451 -0.00451 4.31767 A1 2.10480 0.00132 0.00001 0.00911 0.00911 2.11391 A2 1.95032 -0.00114 0.00000 -0.00661 -0.00664 1.94368 A3 1.90209 0.00039 0.00000 0.00435 0.00436 1.90645 A4 1.93400 -0.00056 0.00000 -0.00206 -0.00201 1.93200 A5 1.92618 -0.00059 -0.00001 -0.00453 -0.00454 1.92164 A6 1.57293 0.00029 -0.00001 -0.00384 -0.00393 1.56899 A7 2.03346 0.00530 0.00003 0.03572 0.03573 2.06919 A8 1.94267 -0.00229 -0.00002 -0.01615 -0.01612 1.92655 A9 1.97390 -0.00213 -0.00001 -0.01274 -0.01276 1.96114 A10 1.96234 -0.00295 -0.00002 -0.02081 -0.02089 1.94145 A11 1.94253 -0.00110 0.00000 -0.00325 -0.00322 1.93930 A12 1.55411 0.00191 0.00000 0.00756 0.00752 1.56163 A13 1.57876 -0.00123 0.00000 -0.00165 -0.00174 1.57702 A14 1.57629 -0.00095 0.00000 -0.00097 -0.00102 1.57526 D1 1.96245 0.00030 0.00000 -0.01431 -0.01433 1.94812 D2 -1.92011 0.00053 0.00001 -0.00960 -0.00960 -1.92970 D3 0.03298 -0.00008 0.00000 -0.01639 -0.01641 0.01657 D4 -2.00779 0.00116 0.00000 0.02481 0.02479 -1.98300 D5 1.92669 -0.00048 0.00000 0.01250 0.01245 1.93914 D6 -0.03363 0.00010 0.00000 0.01696 0.01686 -0.01677 D7 -2.03167 0.00195 0.00001 0.02987 0.02987 -2.00180 D8 1.93387 -0.00074 0.00000 0.01322 0.01316 1.94703 D9 -0.03336 0.00008 0.00000 0.01666 0.01664 -0.01672 D10 2.00184 -0.00204 -0.00002 -0.03237 -0.03245 1.96939 D11 -1.95312 0.00253 0.00002 0.00388 0.00385 -1.94927 D12 0.03263 -0.00004 0.00000 -0.01602 -0.01613 0.01649 Item Value Threshold Converged? Maximum Force 0.006379 0.000450 NO RMS Force 0.002328 0.000300 NO Maximum Displacement 0.108598 0.001800 NO RMS Displacement 0.030608 0.001200 NO Predicted change in Energy=-5.533959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.748158 1.193197 -0.270645 2 13 0 -1.654882 2.176421 -0.047722 3 17 0 -5.847876 0.803327 1.461901 4 17 0 -5.573950 0.888677 -2.164621 5 35 0 -0.676859 2.572529 1.963397 6 35 0 -0.444696 2.543299 -1.934719 7 17 0 -3.716824 3.217106 -0.159468 8 17 0 -2.699315 0.145642 -0.121609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253426 0.000000 3 Cl 2.088802 4.663212 0.000000 4 Cl 2.088495 4.636662 3.637854 0.000000 5 Br 4.844480 2.271130 5.488260 6.622492 0.000000 6 Br 4.807464 2.271544 6.615050 5.394430 3.905133 7 Cl 2.274251 2.312383 3.605073 3.590423 3.763432 8 Cl 2.305936 2.284811 3.585176 3.604098 3.785150 6 7 8 6 Br 0.000000 7 Cl 3.783167 0.000000 8 Cl 3.757584 3.235838 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 -2.264807 -0.010604 0.021202 2 13 0 0.988386 -0.003341 -0.017047 3 17 0 -3.306266 -1.820191 -0.040840 4 17 0 -3.275809 1.816859 0.029320 5 35 0 2.180514 -1.936222 0.011788 6 35 0 2.116363 1.968333 -0.008200 7 17 0 -0.646013 -0.040654 1.618331 8 17 0 -0.642336 -0.011460 -1.617373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4973458 0.2716061 0.2013067 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 831.0278485194 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 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) = -2352.41601002 A.U. after 10 cycles Convg = 0.5471D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 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 0.000616830 -0.002230610 0.000217545 2 13 -0.000086090 0.001227568 -0.000146620 3 17 -0.000644835 0.000295784 0.001318041 4 17 -0.000305062 0.000008916 -0.001444266 5 35 -0.000499515 -0.000415010 0.002170418 6 35 -0.000303353 0.000002786 -0.002131009 7 17 0.001199815 0.002437701 0.000012513 8 17 0.000022211 -0.001327135 0.000003379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437701 RMS 0.001123025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003072805 RMS 0.001123365 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= -7.21D-04 DEPred=-5.53D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4270D+00 3.1381D-01 Trust test= 1.30D+00 RLast= 1.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.06143 0.08882 0.10166 0.11246 Eigenvalues --- 0.12053 0.12641 0.13503 0.13617 0.13649 Eigenvalues --- 0.13853 0.15133 0.16400 0.16748 0.17087 Eigenvalues --- 0.17329 0.18045 0.24293 RFO step: Lambda=-2.88875261D-04 EMin= 3.49402351D-03 Quartic linear search produced a step of 0.45866. Iteration 1 RMS(Cart)= 0.03085575 RMS(Int)= 0.00041762 Iteration 2 RMS(Cart)= 0.00044150 RMS(Int)= 0.00006303 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94726 0.00138 0.01158 -0.00467 0.00691 3.95417 R2 3.94668 0.00143 0.01182 -0.00437 0.00746 3.95414 R3 4.29771 0.00216 0.01033 0.01379 0.02410 4.32182 R4 4.35759 0.00004 -0.00629 -0.00554 -0.01183 4.34576 R5 4.29181 0.00163 -0.00926 0.01926 0.01000 4.30181 R6 4.29260 0.00161 -0.00989 0.01929 0.00940 4.30199 R7 4.36977 -0.00058 -0.01696 -0.00663 -0.02360 4.34618 R8 4.31767 0.00087 -0.00207 0.00769 0.00563 4.32330 A1 2.11391 0.00065 0.00418 0.00402 0.00816 2.12207 A2 1.94368 -0.00100 -0.00304 -0.00736 -0.01046 1.93323 A3 1.90645 0.00038 0.00200 0.00494 0.00697 1.91342 A4 1.93200 -0.00056 -0.00092 -0.00337 -0.00423 1.92777 A5 1.92164 -0.00022 -0.00208 -0.00112 -0.00322 1.91842 A6 1.56899 0.00080 -0.00180 0.00271 0.00079 1.56978 A7 2.06919 0.00307 0.01639 0.02325 0.03966 2.10885 A8 1.92655 -0.00085 -0.00739 -0.00508 -0.01240 1.91415 A9 1.96114 -0.00175 -0.00585 -0.01338 -0.01926 1.94188 A10 1.94145 -0.00139 -0.00958 -0.00988 -0.01952 1.92193 A11 1.93930 -0.00097 -0.00148 -0.00547 -0.00689 1.93242 A12 1.56163 0.00123 0.00345 0.00433 0.00771 1.56935 A13 1.57702 -0.00109 -0.00080 -0.00394 -0.00487 1.57215 A14 1.57526 -0.00094 -0.00047 -0.00280 -0.00336 1.57190 D1 1.94812 0.00057 -0.00657 -0.00342 -0.01005 1.93808 D2 -1.92970 -0.00004 -0.00440 -0.00823 -0.01263 -1.94233 D3 0.01657 -0.00003 -0.00753 -0.00883 -0.01639 0.00017 D4 -1.98300 0.00075 0.01137 0.01513 0.02648 -1.95652 D5 1.93914 -0.00029 0.00571 0.00627 0.01189 1.95103 D6 -0.01677 0.00003 0.00773 0.00899 0.01659 -0.00018 D7 -2.00180 0.00156 0.01370 0.02242 0.03607 -1.96573 D8 1.94703 -0.00072 0.00604 0.00335 0.00933 1.95637 D9 -0.01672 0.00003 0.00763 0.00896 0.01655 -0.00018 D10 1.96939 -0.00068 -0.01489 -0.01449 -0.02943 1.93996 D11 -1.94927 0.00112 0.00177 0.00096 0.00265 -1.94662 D12 0.01649 -0.00002 -0.00740 -0.00876 -0.01632 0.00017 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.102580 0.001800 NO RMS Displacement 0.031007 0.001200 NO Predicted change in Energy=-2.254147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.735531 1.187342 -0.269438 2 13 0 -1.652422 2.177893 -0.051702 3 17 0 -5.819759 0.830152 1.484201 4 17 0 -5.576605 0.877758 -2.160222 5 35 0 -0.731141 2.545902 1.997178 6 35 0 -0.458566 2.556520 -1.952722 7 17 0 -3.697088 3.223044 -0.180274 8 17 0 -2.691447 0.141588 -0.140508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245637 0.000000 3 Cl 2.092459 4.641347 0.000000 4 Cl 2.092441 4.640626 3.652835 0.000000 5 Br 4.797747 2.276422 5.394532 6.598878 0.000000 6 Br 4.795887 2.276517 6.598119 5.390327 3.959308 7 Cl 2.287007 2.299897 3.605849 3.599047 3.741210 8 Cl 2.299675 2.287792 3.591676 3.597962 3.767389 6 7 8 6 Br 0.000000 7 Cl 3.751513 0.000000 8 Cl 3.755232 3.241645 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 -2.246866 -0.000875 0.013661 2 13 0 0.998609 -0.000258 -0.018840 3 17 0 -3.268155 -1.826951 -0.014585 4 17 0 -3.267520 1.825752 0.016467 5 35 0 2.124201 -1.978775 0.005900 6 35 0 2.120552 1.980523 -0.002183 7 17 0 -0.617007 -0.008099 1.618001 8 17 0 -0.631965 0.006566 -1.623576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4880025 0.2762280 0.2023408 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 831.2030254669 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4240. 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) = -2352.41626900 A.U. after 10 cycles Convg = 0.8556D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. 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 -0.000165393 -0.000945331 -0.000029923 2 13 0.000937985 0.001392455 0.000019245 3 17 -0.000021532 0.000307578 0.000033129 4 17 0.000017403 0.000166263 -0.000029574 5 35 -0.000025289 -0.000465198 0.000278215 6 35 -0.000042936 -0.000252776 -0.000264389 7 17 -0.000790776 0.001305409 -0.000070072 8 17 0.000090537 -0.001508400 0.000063369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508400 RMS 0.000609573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001089294 RMS 0.000473912 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= -2.59D-04 DEPred=-2.25D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 9.45D-02 DXNew= 1.4270D+00 2.8339D-01 Trust test= 1.15D+00 RLast= 9.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.05633 0.08883 0.10242 0.10919 Eigenvalues --- 0.12033 0.12984 0.13398 0.13561 0.13629 Eigenvalues --- 0.13773 0.13962 0.16412 0.16808 0.17088 Eigenvalues --- 0.17294 0.19907 0.24123 RFO step: Lambda=-5.09903697D-05 EMin= 3.50390579D-03 Quartic linear search produced a step of 0.19480. Iteration 1 RMS(Cart)= 0.00877959 RMS(Int)= 0.00004714 Iteration 2 RMS(Cart)= 0.00004748 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95417 -0.00001 0.00135 0.00075 0.00210 3.95627 R2 3.95414 0.00000 0.00145 0.00080 0.00225 3.95640 R3 4.32182 0.00071 0.00470 0.00456 0.00926 4.33107 R4 4.34576 0.00036 -0.00230 0.00337 0.00106 4.34682 R5 4.30181 0.00016 0.00195 -0.00215 -0.00020 4.30161 R6 4.30199 0.00016 0.00183 -0.00230 -0.00047 4.30153 R7 4.34618 0.00088 -0.00460 0.00806 0.00347 4.34964 R8 4.32330 0.00109 0.00110 0.00808 0.00918 4.33248 A1 2.12207 0.00017 0.00159 0.00050 0.00206 2.12412 A2 1.93323 -0.00060 -0.00204 -0.00392 -0.00597 1.92725 A3 1.91342 0.00024 0.00136 0.00242 0.00379 1.91721 A4 1.92777 -0.00037 -0.00082 -0.00222 -0.00304 1.92473 A5 1.91842 0.00006 -0.00063 0.00094 0.00031 1.91873 A6 1.56978 0.00065 0.00015 0.00311 0.00325 1.57304 A7 2.10885 0.00056 0.00773 0.00285 0.01056 2.11941 A8 1.91415 0.00039 -0.00242 0.00393 0.00152 1.91567 A9 1.94188 -0.00095 -0.00375 -0.00636 -0.01013 1.93176 A10 1.92193 0.00011 -0.00380 0.00167 -0.00215 1.91978 A11 1.93242 -0.00057 -0.00134 -0.00355 -0.00489 1.92753 A12 1.56935 0.00045 0.00150 0.00122 0.00271 1.57206 A13 1.57215 -0.00057 -0.00095 -0.00231 -0.00328 1.56887 A14 1.57190 -0.00053 -0.00065 -0.00203 -0.00270 1.56920 D1 1.93808 0.00045 -0.00196 0.00252 0.00053 1.93861 D2 -1.94233 -0.00026 -0.00246 -0.00273 -0.00517 -1.94751 D3 0.00017 0.00001 -0.00319 -0.00079 -0.00399 -0.00381 D4 -1.95652 0.00034 0.00516 0.00345 0.00860 -1.94792 D5 1.95103 -0.00015 0.00232 -0.00024 0.00205 1.95309 D6 -0.00018 -0.00001 0.00323 0.00079 0.00401 0.00383 D7 -1.96573 0.00077 0.00703 0.00656 0.01359 -1.95215 D8 1.95637 -0.00044 0.00182 -0.00230 -0.00050 1.95587 D9 -0.00018 -0.00001 0.00322 0.00079 0.00400 0.00383 D10 1.93996 0.00048 -0.00573 0.00303 -0.00273 1.93723 D11 -1.94662 -0.00020 0.00052 -0.00256 -0.00205 -1.94866 D12 0.00017 0.00001 -0.00318 -0.00079 -0.00399 -0.00381 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.023959 0.001800 NO RMS Displacement 0.008792 0.001200 NO Predicted change in Energy=-3.229894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.731523 1.183617 -0.269162 2 13 0 -1.652014 2.183754 -0.052693 3 17 0 -5.813488 0.839850 1.489872 4 17 0 -5.577010 0.873793 -2.159258 5 35 0 -0.742638 2.533223 2.004616 6 35 0 -0.461273 2.558503 -1.956138 7 17 0 -3.698870 3.228021 -0.186326 8 17 0 -2.685744 0.139437 -0.144397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245074 0.000000 3 Cl 2.093568 4.637181 0.000000 4 Cl 2.093634 4.643189 3.656942 0.000000 5 Br 4.785677 2.276316 5.370847 6.592626 0.000000 6 Br 4.792831 2.276270 6.593554 5.389830 3.970816 7 Cl 2.291904 2.301732 3.603417 3.600314 3.744633 8 Cl 2.300237 2.292649 3.597805 3.599773 3.758209 6 7 8 6 Br 0.000000 7 Cl 3.750002 0.000000 8 Cl 3.752673 3.250775 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 -2.242297 0.001977 0.007633 2 13 0 1.002718 0.000328 -0.011904 3 17 0 -3.258703 -1.828254 -0.006489 4 17 0 -3.265308 1.828655 0.007705 5 35 0 2.109741 -1.988614 0.003057 6 35 0 2.122329 1.982181 -0.000258 7 17 0 -0.616958 0.001735 1.623522 8 17 0 -0.624201 0.009346 -1.627236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4855865 0.2772194 0.2026185 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 830.7526790046 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. 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) = -2352.41631209 A.U. after 9 cycles Convg = 0.7027D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000149212 -0.000520781 -0.000070080 2 13 0.000267054 0.000889299 0.000013565 3 17 0.000198193 0.000198408 -0.000327329 4 17 0.000163597 0.000135600 0.000369141 5 35 0.000135057 -0.000219949 0.000111688 6 35 0.000120945 -0.000116471 -0.000105478 7 17 -0.000411414 0.000279876 -0.000027223 8 17 -0.000324220 -0.000645981 0.000035715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889299 RMS 0.000317436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000663990 RMS 0.000243083 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= -4.31D-05 DEPred=-3.23D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.4270D+00 9.0147D-02 Trust test= 1.33D+00 RLast= 3.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.04680 0.08882 0.09284 0.10244 Eigenvalues --- 0.12055 0.12435 0.13268 0.13604 0.13666 Eigenvalues --- 0.13864 0.14055 0.16415 0.16803 0.17088 Eigenvalues --- 0.17417 0.21398 0.23560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.12417349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48787 -0.48787 Iteration 1 RMS(Cart)= 0.00418277 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95627 -0.00041 0.00102 -0.00231 -0.00129 3.95498 R2 3.95640 -0.00042 0.00110 -0.00240 -0.00130 3.95510 R3 4.33107 0.00013 0.00452 -0.00029 0.00423 4.33530 R4 4.34682 -0.00013 0.00052 -0.00251 -0.00199 4.34482 R5 4.30161 0.00012 -0.00010 0.00079 0.00069 4.30230 R6 4.30153 0.00013 -0.00023 0.00097 0.00074 4.30226 R7 4.34964 0.00035 0.00169 0.00067 0.00236 4.35200 R8 4.33248 0.00066 0.00448 0.00337 0.00785 4.34032 A1 2.12412 0.00006 0.00100 0.00001 0.00099 2.12512 A2 1.92725 -0.00026 -0.00291 -0.00089 -0.00381 1.92344 A3 1.91721 0.00010 0.00185 0.00031 0.00217 1.91937 A4 1.92473 -0.00015 -0.00148 -0.00039 -0.00188 1.92285 A5 1.91873 0.00006 0.00015 0.00046 0.00061 1.91933 A6 1.57304 0.00025 0.00159 0.00070 0.00228 1.57532 A7 2.11941 -0.00001 0.00515 -0.00116 0.00396 2.12337 A8 1.91567 0.00039 0.00074 0.00255 0.00329 1.91896 A9 1.93176 -0.00039 -0.00494 -0.00136 -0.00631 1.92545 A10 1.91978 0.00024 -0.00105 0.00181 0.00075 1.92053 A11 1.92753 -0.00021 -0.00238 -0.00074 -0.00313 1.92440 A12 1.57206 0.00001 0.00132 -0.00088 0.00044 1.57250 A13 1.56887 -0.00012 -0.00160 0.00016 -0.00144 1.56743 A14 1.56920 -0.00014 -0.00132 0.00005 -0.00127 1.56793 D1 1.93861 0.00019 0.00026 0.00342 0.00366 1.94227 D2 -1.94751 -0.00012 -0.00252 0.00222 -0.00030 -1.94780 D3 -0.00381 0.00002 -0.00195 0.00293 0.00098 -0.00283 D4 -1.94792 0.00015 0.00420 -0.00231 0.00189 -1.94603 D5 1.95309 -0.00007 0.00100 -0.00302 -0.00203 1.95106 D6 0.00383 -0.00002 0.00195 -0.00294 -0.00099 0.00284 D7 -1.95215 0.00034 0.00663 -0.00152 0.00513 -1.94702 D8 1.95587 -0.00021 -0.00024 -0.00382 -0.00407 1.95180 D9 0.00383 -0.00002 0.00195 -0.00295 -0.00099 0.00283 D10 1.93723 0.00038 -0.00133 0.00512 0.00378 1.94100 D11 -1.94866 -0.00021 -0.00100 0.00145 0.00046 -1.94820 D12 -0.00381 0.00002 -0.00195 0.00293 0.00099 -0.00283 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.012556 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy=-1.015557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.729668 1.180912 -0.269072 2 13 0 -1.652627 2.189004 -0.052727 3 17 0 -5.813604 0.843968 1.489258 4 17 0 -5.573252 0.872465 -2.159482 5 35 0 -0.742394 2.526579 2.006591 6 35 0 -0.464574 2.557961 -1.959447 7 17 0 -3.702319 3.230488 -0.186109 8 17 0 -2.684121 0.138820 -0.142498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245186 0.000000 3 Cl 2.092887 4.636871 0.000000 4 Cl 2.092946 4.641443 3.656759 0.000000 5 Br 4.784121 2.276680 5.368053 6.590102 0.000000 6 Br 4.790058 2.276660 6.591166 5.383261 3.975880 7 Cl 2.294142 2.302980 3.599980 3.599286 3.750277 8 Cl 2.299182 2.296801 3.599101 3.599102 3.753702 6 7 8 6 Br 0.000000 7 Cl 3.752334 0.000000 8 Cl 3.752324 3.255309 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 -2.240763 0.001769 0.003550 2 13 0 1.004410 0.000280 -0.005309 3 17 0 -3.256844 -1.827909 -0.002220 4 17 0 -3.261653 1.828845 0.001619 5 35 0 2.108741 -1.990620 0.001015 6 35 0 2.119336 1.985246 0.000388 7 17 0 -0.619991 0.002914 1.627183 8 17 0 -0.620930 0.005645 -1.628125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4846191 0.2775519 0.2027100 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 830.6422168102 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. 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) = -2352.41632459 A.U. after 8 cycles Convg = 0.2771D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000074215 -0.000226040 -0.000037585 2 13 -0.000058294 0.000446477 -0.000000978 3 17 0.000073895 0.000062242 -0.000134835 4 17 0.000055561 0.000051710 0.000157679 5 35 0.000101255 -0.000057864 -0.000066733 6 35 0.000071727 -0.000030479 0.000075119 7 17 0.000021737 -0.000135453 0.000000284 8 17 -0.000340096 -0.000110593 0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446477 RMS 0.000143677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000283475 RMS 0.000110894 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= -1.25D-05 DEPred=-1.02D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.4270D+00 5.0706D-02 Trust test= 1.23D+00 RLast= 1.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.04129 0.07950 0.08883 0.10254 Eigenvalues --- 0.12022 0.12324 0.13494 0.13663 0.13681 Eigenvalues --- 0.13930 0.14819 0.16412 0.16798 0.17088 Eigenvalues --- 0.17676 0.18259 0.24609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.24325874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67902 -0.95524 0.27622 Iteration 1 RMS(Cart)= 0.00314508 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95498 -0.00016 -0.00145 0.00064 -0.00081 3.95417 R2 3.95510 -0.00017 -0.00151 0.00060 -0.00090 3.95419 R3 4.33530 -0.00002 0.00032 0.00051 0.00082 4.33612 R4 4.34482 -0.00024 -0.00165 -0.00140 -0.00304 4.34178 R5 4.30230 -0.00003 0.00052 -0.00069 -0.00017 4.30214 R6 4.30226 -0.00003 0.00063 -0.00087 -0.00024 4.30203 R7 4.35200 -0.00007 0.00064 -0.00142 -0.00078 4.35122 R8 4.34032 0.00028 0.00279 0.00163 0.00442 4.34474 A1 2.12512 0.00000 0.00011 -0.00002 0.00009 2.12521 A2 1.92344 -0.00006 -0.00094 -0.00045 -0.00139 1.92205 A3 1.91937 0.00005 0.00042 0.00041 0.00083 1.92021 A4 1.92285 -0.00003 -0.00044 -0.00030 -0.00074 1.92211 A5 1.91933 0.00005 0.00033 0.00041 0.00074 1.92007 A6 1.57532 -0.00001 0.00065 -0.00004 0.00061 1.57593 A7 2.12337 -0.00020 -0.00023 -0.00079 -0.00102 2.12236 A8 1.91896 0.00022 0.00181 0.00097 0.00278 1.92174 A9 1.92545 -0.00004 -0.00149 -0.00025 -0.00174 1.92371 A10 1.92053 0.00017 0.00110 0.00056 0.00166 1.92220 A11 1.92440 0.00001 -0.00077 -0.00002 -0.00079 1.92361 A12 1.57250 -0.00012 -0.00045 -0.00029 -0.00074 1.57176 A13 1.56743 0.00009 -0.00008 0.00030 0.00023 1.56766 A14 1.56793 0.00005 -0.00012 0.00004 -0.00008 1.56785 D1 1.94227 0.00005 0.00234 0.00102 0.00337 1.94564 D2 -1.94780 -0.00004 0.00123 0.00029 0.00151 -1.94629 D3 -0.00283 0.00001 0.00177 0.00066 0.00243 -0.00040 D4 -1.94603 0.00005 -0.00109 -0.00022 -0.00131 -1.94734 D5 1.95106 -0.00004 -0.00194 -0.00095 -0.00289 1.94817 D6 0.00284 -0.00001 -0.00178 -0.00066 -0.00244 0.00040 D7 -1.94702 0.00005 -0.00027 -0.00042 -0.00069 -1.94771 D8 1.95180 -0.00003 -0.00263 -0.00071 -0.00334 1.94846 D9 0.00283 -0.00001 -0.00178 -0.00066 -0.00244 0.00039 D10 1.94100 0.00019 0.00332 0.00155 0.00487 1.94588 D11 -1.94820 -0.00012 0.00088 0.00018 0.00106 -1.94715 D12 -0.00283 0.00001 0.00177 0.00066 0.00243 -0.00039 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.009662 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-1.919285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.729413 1.179385 -0.269120 2 13 0 -1.653414 2.191789 -0.052365 3 17 0 -5.816655 0.844166 1.486987 4 17 0 -5.570021 0.872826 -2.160635 5 35 0 -0.737281 2.525613 2.004850 6 35 0 -0.466501 2.557062 -1.960356 7 17 0 -3.704225 3.230425 -0.183615 8 17 0 -2.685049 0.138933 -0.139232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245568 0.000000 3 Cl 2.092458 4.638778 0.000000 4 Cl 2.092469 4.639426 3.656063 0.000000 5 Br 4.787524 2.276592 5.375452 6.590777 0.000000 6 Br 4.788600 2.276536 6.591080 5.377981 3.974565 7 Cl 2.294577 2.302567 3.598264 3.598343 3.753517 8 Cl 2.297572 2.299138 3.598458 3.598296 3.753282 6 7 8 6 Br 0.000000 7 Cl 3.754075 0.000000 8 Cl 3.753105 3.255459 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 -2.241255 0.000347 0.001736 2 13 0 1.004311 0.000084 -0.001814 3 17 0 -3.259129 -1.827850 -0.000880 4 17 0 -3.259749 1.828213 -0.000327 5 35 0 2.113943 -1.987775 0.000230 6 35 0 2.115893 1.986789 0.000273 7 17 0 -0.622349 0.000305 1.627845 8 17 0 -0.621361 0.001034 -1.627613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4848439 0.2774210 0.2026820 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 830.6720115408 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. 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) = -2352.41632780 A.U. after 7 cycles Convg = 0.8852D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000095896 -0.000142830 -0.000000229 2 13 -0.000138393 0.000153585 0.000007710 3 17 -0.000016730 0.000010233 0.000001834 4 17 -0.000016874 0.000012776 -0.000001720 5 35 0.000044669 0.000001787 -0.000047347 6 35 0.000036499 0.000007771 0.000041915 7 17 0.000161154 -0.000082248 0.000003871 8 17 -0.000166221 0.000038925 -0.000006033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166221 RMS 0.000077071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153100 RMS 0.000055817 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= -3.21D-06 DEPred=-1.92D-06 R= 1.67D+00 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4270D+00 3.4915D-02 Trust test= 1.67D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.03451 0.06686 0.08886 0.10264 Eigenvalues --- 0.11507 0.12105 0.13347 0.13593 0.13729 Eigenvalues --- 0.14000 0.14107 0.16346 0.16802 0.17088 Eigenvalues --- 0.17261 0.19700 0.25476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.51176902D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05088 -1.52269 0.61312 -0.14131 Iteration 1 RMS(Cart)= 0.00155661 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95417 0.00001 0.00005 -0.00007 -0.00002 3.95415 R2 3.95419 0.00001 -0.00002 -0.00004 -0.00006 3.95414 R3 4.33612 0.00004 0.00018 0.00076 0.00094 4.33706 R4 4.34178 -0.00014 -0.00211 -0.00065 -0.00276 4.33902 R5 4.30214 -0.00002 -0.00053 0.00029 -0.00024 4.30190 R6 4.30203 -0.00001 -0.00066 0.00063 -0.00003 4.30200 R7 4.35122 -0.00015 -0.00144 -0.00108 -0.00253 4.34870 R8 4.34474 0.00008 0.00224 0.00027 0.00251 4.34725 A1 2.12521 -0.00002 -0.00008 -0.00004 -0.00013 2.12509 A2 1.92205 0.00000 -0.00050 -0.00018 -0.00068 1.92137 A3 1.92021 0.00004 0.00039 0.00033 0.00072 1.92093 A4 1.92211 -0.00001 -0.00032 -0.00018 -0.00050 1.92161 A5 1.92007 0.00004 0.00053 0.00021 0.00074 1.92081 A6 1.57593 -0.00006 0.00002 -0.00017 -0.00015 1.57578 A7 2.12236 -0.00012 -0.00145 0.00004 -0.00141 2.12095 A8 1.92174 0.00007 0.00159 0.00006 0.00164 1.92338 A9 1.92371 0.00004 -0.00028 -0.00010 -0.00038 1.92333 A10 1.92220 0.00006 0.00109 -0.00006 0.00103 1.92322 A11 1.92361 0.00004 -0.00005 0.00002 -0.00002 1.92359 A12 1.57176 -0.00007 -0.00061 0.00005 -0.00056 1.57119 A13 1.56766 0.00007 0.00045 0.00006 0.00051 1.56817 A14 1.56785 0.00006 0.00013 0.00007 0.00020 1.56805 D1 1.94564 0.00002 0.00189 -0.00030 0.00158 1.94722 D2 -1.94629 -0.00002 0.00100 -0.00070 0.00030 -1.94599 D3 -0.00040 0.00000 0.00153 -0.00057 0.00096 0.00057 D4 -1.94734 0.00002 -0.00106 0.00078 -0.00028 -1.94762 D5 1.94817 -0.00003 -0.00179 0.00034 -0.00145 1.94672 D6 0.00040 0.00000 -0.00153 0.00057 -0.00097 -0.00057 D7 -1.94771 -0.00002 -0.00122 0.00065 -0.00058 -1.94829 D8 1.94846 0.00002 -0.00166 0.00060 -0.00106 1.94740 D9 0.00039 0.00000 -0.00153 0.00057 -0.00096 -0.00057 D10 1.94588 0.00006 0.00296 -0.00050 0.00245 1.94833 D11 -1.94715 -0.00004 0.00060 -0.00052 0.00008 -1.94706 D12 -0.00039 0.00000 0.00153 -0.00056 0.00096 0.00057 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-5.821571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.729355 1.178101 -0.269150 2 13 0 -1.654009 2.193184 -0.052165 3 17 0 -5.818433 0.844274 1.486073 4 17 0 -5.569216 0.873063 -2.161209 5 35 0 -0.734433 2.525658 2.003593 6 35 0 -0.466672 2.557155 -1.960123 7 17 0 -3.704406 3.229772 -0.182624 8 17 0 -2.686037 0.138990 -0.137881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245802 0.000000 3 Cl 2.092448 4.639845 0.000000 4 Cl 2.092439 4.638925 3.655899 0.000000 5 Br 4.789642 2.276467 5.379770 6.591795 0.000000 6 Br 4.788699 2.276520 6.591780 5.377039 3.972874 7 Cl 2.295073 2.301231 3.597813 3.598109 3.754472 8 Cl 2.296112 2.300465 3.598133 3.597977 3.753778 6 7 8 6 Br 0.000000 7 Cl 3.754308 0.000000 8 Cl 3.754153 3.254537 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 -2.241890 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260735 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851493 0.2772677 0.2026364 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 830.6978036583 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. 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) = -2352.41632880 A.U. after 7 cycles Convg = 0.4629D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000007277 -0.000080930 0.000007719 2 13 -0.000073437 -0.000007546 -0.000011677 3 17 -0.000021830 -0.000002101 0.000012494 4 17 -0.000020678 0.000003112 -0.000017715 5 35 0.000014716 0.000013465 -0.000001488 6 35 0.000007344 0.000005741 0.000015159 7 17 0.000092287 0.000029057 0.000001410 8 17 -0.000005679 0.000039202 -0.000005902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092287 RMS 0.000032481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068917 RMS 0.000022259 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= -9.96D-07 DEPred=-5.82D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.75D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.03083 0.06071 0.08896 0.09349 Eigenvalues --- 0.10260 0.12179 0.13160 0.13574 0.13780 Eigenvalues --- 0.13797 0.14151 0.16293 0.16799 0.17088 Eigenvalues --- 0.17816 0.20627 0.23126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.00624139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57622 -0.89096 0.36132 -0.04978 0.00319 Iteration 1 RMS(Cart)= 0.00052414 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95415 0.00002 0.00018 -0.00006 0.00012 3.95427 R2 3.95414 0.00002 0.00018 -0.00006 0.00013 3.95426 R3 4.33706 0.00007 0.00045 0.00034 0.00079 4.33785 R4 4.33902 -0.00001 -0.00073 0.00012 -0.00061 4.33841 R5 4.30190 0.00001 -0.00005 0.00018 0.00013 4.30203 R6 4.30200 -0.00001 0.00009 -0.00018 -0.00009 4.30191 R7 4.34870 -0.00006 -0.00111 -0.00001 -0.00112 4.34758 R8 4.34725 -0.00001 0.00039 -0.00008 0.00031 4.34756 A1 2.12509 -0.00002 -0.00006 -0.00010 -0.00016 2.12492 A2 1.92137 0.00001 -0.00012 0.00003 -0.00009 1.92128 A3 1.92093 0.00002 0.00024 0.00008 0.00032 1.92125 A4 1.92161 0.00000 -0.00013 -0.00005 -0.00018 1.92143 A5 1.92081 0.00002 0.00022 0.00012 0.00034 1.92115 A6 1.57578 -0.00003 -0.00018 -0.00007 -0.00025 1.57553 A7 2.12095 -0.00003 -0.00034 -0.00021 -0.00055 2.12040 A8 1.92338 0.00000 0.00022 0.00005 0.00027 1.92365 A9 1.92333 0.00003 0.00007 0.00009 0.00015 1.92349 A10 1.92322 0.00000 0.00011 0.00011 0.00022 1.92344 A11 1.92359 0.00001 0.00011 -0.00002 0.00009 1.92367 A12 1.57119 0.00000 -0.00008 0.00006 -0.00002 1.57118 A13 1.56817 0.00001 0.00017 -0.00003 0.00014 1.56830 A14 1.56805 0.00002 0.00009 0.00004 0.00013 1.56817 D1 1.94722 0.00001 0.00002 -0.00014 -0.00012 1.94710 D2 -1.94599 -0.00002 -0.00030 -0.00030 -0.00060 -1.94659 D3 0.00057 0.00000 -0.00015 -0.00020 -0.00036 0.00021 D4 -1.94762 0.00000 0.00031 0.00019 0.00050 -1.94712 D5 1.94672 -0.00001 -0.00003 0.00014 0.00012 1.94684 D6 -0.00057 0.00000 0.00015 0.00020 0.00036 -0.00021 D7 -1.94829 -0.00002 0.00008 0.00008 0.00016 -1.94813 D8 1.94740 0.00002 0.00025 0.00022 0.00048 1.94787 D9 -0.00057 0.00000 0.00015 0.00020 0.00036 -0.00021 D10 1.94833 0.00000 0.00006 -0.00011 -0.00005 1.94828 D11 -1.94706 -0.00001 -0.00026 -0.00034 -0.00060 -1.94766 D12 0.00057 0.00000 -0.00015 -0.00020 -0.00036 0.00021 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-7.464259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0924 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2951 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.2961 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2765 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2765 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3012 -DE/DX = -0.0001 ! ! R8 R(2,8) 2.3005 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7584 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.0862 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.0611 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.1001 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.0543 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.2855 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.5212 -DE/DX = 0.0 ! ! A8 A(5,2,7) 110.2017 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.1989 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.1926 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.2133 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.0228 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8492 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8425 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.5672 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.4968 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0326 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.5905 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.5391 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0326 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.6285 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.5776 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0326 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.6311 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.5584 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.729355 1.178101 -0.269150 2 13 0 -1.654009 2.193184 -0.052165 3 17 0 -5.818433 0.844274 1.486073 4 17 0 -5.569216 0.873063 -2.161209 5 35 0 -0.734433 2.525658 2.003593 6 35 0 -0.466672 2.557155 -1.960123 7 17 0 -3.704406 3.229772 -0.182624 8 17 0 -2.686037 0.138990 -0.137881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245802 0.000000 3 Cl 2.092448 4.639845 0.000000 4 Cl 2.092439 4.638925 3.655899 0.000000 5 Br 4.789642 2.276467 5.379770 6.591795 0.000000 6 Br 4.788699 2.276520 6.591780 5.377039 3.972874 7 Cl 2.295073 2.301231 3.597813 3.598109 3.754472 8 Cl 2.296112 2.300465 3.598133 3.597977 3.753778 6 7 8 6 Br 0.000000 7 Cl 3.754308 0.000000 8 Cl 3.754153 3.254537 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 -2.241890 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260735 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851493 0.2772677 0.2026364 ********************************************************************** 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 -- -101.59172-101.59167-101.53677-101.53677 -56.16369 Alpha occ. eigenvalues -- -56.16300 -9.52745 -9.52737 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28543 -7.28538 -7.28455 -7.28450 -7.28111 Alpha occ. eigenvalues -- -7.28106 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25260 -4.24978 -2.80635 Alpha occ. eigenvalues -- -2.80562 -2.80424 -2.80402 -2.80308 -2.80117 Alpha occ. eigenvalues -- -0.91057 -0.88765 -0.84027 -0.83104 -0.78531 Alpha occ. eigenvalues -- -0.77563 -0.51169 -0.50777 -0.46384 -0.43364 Alpha occ. eigenvalues -- -0.43026 -0.41224 -0.40215 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33994 Alpha occ. eigenvalues -- -0.33074 -0.32878 -0.31901 -0.31309 Alpha virt. eigenvalues -- -0.06639 -0.04446 -0.03247 0.01245 0.02155 Alpha virt. eigenvalues -- 0.02848 0.02962 0.05105 0.08385 0.11550 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14971 0.17046 0.18289 Alpha virt. eigenvalues -- 0.19593 0.27893 0.32452 0.32610 0.33291 Alpha virt. eigenvalues -- 0.34200 0.36328 0.36673 0.37538 0.37803 Alpha virt. eigenvalues -- 0.41403 0.43044 0.43275 0.47049 0.48981 Alpha virt. eigenvalues -- 0.51589 0.51791 0.52026 0.53840 0.54726 Alpha virt. eigenvalues -- 0.54981 0.55364 0.55507 0.57964 0.60434 Alpha virt. eigenvalues -- 0.62335 0.62495 0.63293 0.64103 0.65908 Alpha virt. eigenvalues -- 0.66320 0.69523 0.75103 0.79523 0.80658 Alpha virt. eigenvalues -- 0.81898 0.82488 0.84962 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85259 0.85684 0.89878 0.92669 0.96411 Alpha virt. eigenvalues -- 0.98033 1.01109 1.05243 1.06960 1.09207 Alpha virt. eigenvalues -- 1.14478 1.24656 1.27722 19.30626 19.39628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269277 -0.045323 0.423978 0.423975 -0.002428 -0.002419 2 Al -0.045323 11.316319 -0.003771 -0.003772 0.443871 0.443832 3 Cl 0.423978 -0.003771 16.817409 -0.017254 -0.000004 -0.000002 4 Cl 0.423975 -0.003772 -0.017254 16.817394 -0.000002 -0.000004 5 Br -0.002428 0.443871 -0.000004 -0.000002 6.762913 -0.017680 6 Br -0.002419 0.443832 -0.000002 -0.000004 -0.017680 6.762969 7 Cl 0.204589 0.193572 -0.018366 -0.018352 -0.018240 -0.018248 8 Cl 0.204205 0.193908 -0.018352 -0.018360 -0.018272 -0.018256 7 8 1 Al 0.204589 0.204205 2 Al 0.193572 0.193908 3 Cl -0.018366 -0.018352 4 Cl -0.018352 -0.018360 5 Br -0.018240 -0.018272 6 Br -0.018248 -0.018256 7 Cl 16.884003 -0.050069 8 Cl -0.050069 16.884209 Mulliken atomic charges: 1 1 Al 0.524146 2 Al 0.461364 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150190 7 Cl -0.158888 8 Cl -0.159012 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524146 2 Al 0.461364 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150190 7 Cl -0.158888 8 Cl -0.159012 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3014.4696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1877 Y= -0.0011 Z= 0.0024 Tot= 0.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6041 YY= -114.6640 ZZ= -102.9065 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2126 YY= -3.2724 ZZ= 8.4850 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.6225 YYY= 0.0275 ZZZ= 0.0066 XYY= 52.6402 XXY= 0.0182 XXZ= 0.0124 XZZ= 45.4336 YZZ= 0.0076 YYZ= -0.0009 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3214.7409 YYYY= -1366.2480 ZZZZ= -521.3888 XXXY= -0.0785 XXXZ= -0.0355 YYYX= -0.0602 YYYZ= 0.0164 ZZZX= 0.0010 ZZZY= 0.0190 XXYY= -778.3942 XXZZ= -587.8588 YYZZ= -323.0180 XXYZ= 0.0149 YYXZ= 0.0105 ZZXY= -0.0154 N-N= 8.306978036583D+02 E-N=-7.244840817462D+03 KE= 2.329925047331D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\lm2510_dime r2_Brsameside\\0,1\Al,-4.7293546791,1.1781006983,-0.2691501185\Al,-1.6 540086733,2.1931838592,-0.0521651545\Cl,-5.8184327297,0.8442741674,1.4 860729471\Cl,-5.5692156134,0.8730634441,-2.1612085525\Br,-0.7344334264 ,2.5256583788,2.0035931322\Br,-0.4666722337,2.5571552362,-1.9601226076 \Cl,-3.704405787,3.229771799,-0.1826243252\Cl,-2.6860365175,0.13899033 69,-0.1378813209\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4163288\ RMSD=4.629e-09\RMSF=3.248e-05\Dipole=-0.0702647,-0.0222263,-0.0045305\ Quadrupole=-2.8699997,5.3077526,-2.4377529,-3.0278244,-0.0535779,-0.14 4376\PG=C01 [X(Al2Br2Cl4)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 8 minutes 48.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 16:48:16 2012.