Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69839/Gau-32169.inp -scrdir=/home/scan-user-1/run/69839/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32170. 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 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3677133.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.16164 0.34327 0.0001 Al 1.01161 2.66896 0.00006 Br 1.98642 3.64464 1.95195 Br -2.1363 -0.63204 1.95226 Cl 1.0783 0.35928 -0.00002 Cl -1.25171 2.53454 -0.00041 Cl -2.07579 -0.57112 -1.82906 Cl 1.9256 3.58261 -1.82955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.39 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.1931 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,5) 2.3106 estimate D2E/DX2 ! ! R7 R(2,6) 2.2673 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.2524 estimate D2E/DX2 ! ! A2 A(4,1,6) 113.0277 estimate D2E/DX2 ! ! A3 A(4,1,7) 109.5109 estimate D2E/DX2 ! ! A4 A(5,1,6) 91.944 estimate D2E/DX2 ! ! A5 A(5,1,7) 114.2655 estimate D2E/DX2 ! ! A6 A(6,1,7) 113.0114 estimate D2E/DX2 ! ! A7 A(3,2,5) 113.3484 estimate D2E/DX2 ! ! A8 A(3,2,6) 115.5643 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.5196 estimate D2E/DX2 ! ! A10 A(5,2,6) 88.255 estimate D2E/DX2 ! ! A11 A(5,2,8) 113.3223 estimate D2E/DX2 ! ! A12 A(6,2,8) 115.552 estimate D2E/DX2 ! ! A13 A(1,5,2) 88.7558 estimate D2E/DX2 ! ! A14 A(1,6,2) 91.0452 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -116.3813 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0152 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 116.3967 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 117.4366 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.0155 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -117.4779 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 117.1841 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.0147 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -117.195 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -115.1332 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.015 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 115.1316 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 -1.161643 0.343267 0.000101 2 13 0 1.011609 2.668961 0.000056 3 35 0 1.986420 3.644644 1.951949 4 35 0 -2.136299 -0.632044 1.952257 5 17 0 1.078299 0.359284 -0.000021 6 17 0 -1.251711 2.534538 -0.000406 7 17 0 -2.075789 -0.571119 -1.829062 8 17 0 1.925602 3.582607 -1.829552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.183061 0.000000 3 Br 4.961765 2.390000 0.000000 4 Br 2.390000 4.961557 5.940276 0.000000 5 Cl 2.240000 2.310640 3.927908 3.889443 0.000000 6 Cl 2.193121 2.267308 3.940751 3.823954 3.187582 7 Cl 2.240000 4.834854 6.969236 3.782294 3.762886 8 Cl 4.834463 2.240000 3.782499 6.968816 3.801962 6 7 8 6 Cl 0.000000 7 Cl 3.697052 0.000000 8 Cl 3.813075 5.767544 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.581393 0.451903 0.017438 2 13 0 -1.601268 0.455809 -0.032817 3 35 0 -2.982690 -1.494314 -0.004615 4 35 0 2.957580 -1.502012 -0.003148 5 17 0 0.014888 0.457158 1.618574 6 17 0 0.066692 0.451141 -1.568581 7 17 0 2.876427 2.279406 -0.009407 8 17 0 -2.891111 2.287067 -0.012842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5487851 0.2208296 0.1770740 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 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 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 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 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 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 805.5662618203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4141. 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=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39290409 A.U. after 12 cycles Convg = 0.7879D-08 -V/T = 2.0098 ********************************************************************** 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 -- -101.62120-101.61453-101.53767-101.52956 -56.19178 Alpha occ. eigenvalues -- -56.17969 -9.55824 -9.55046 -9.46906 -9.46108 Alpha occ. eigenvalues -- -7.31626 -7.31506 -7.31182 -7.30846 -7.30750 Alpha occ. eigenvalues -- -7.30412 -7.22938 -7.22404 -7.22370 -7.22126 Alpha occ. eigenvalues -- -7.21609 -7.21580 -4.27554 -4.26525 -2.82996 Alpha occ. eigenvalues -- -2.82852 -2.82709 -2.81956 -2.81826 -2.81677 Alpha occ. eigenvalues -- -0.94290 -0.91475 -0.82365 -0.81629 -0.77376 Alpha occ. eigenvalues -- -0.76630 -0.53545 -0.53381 -0.48849 -0.45389 Alpha occ. eigenvalues -- -0.43620 -0.42468 -0.42370 -0.40645 -0.37827 Alpha occ. eigenvalues -- -0.36635 -0.34662 -0.34450 -0.33858 -0.33723 Alpha occ. eigenvalues -- -0.32115 -0.31531 -0.31411 -0.30844 Alpha virt. eigenvalues -- -0.09720 -0.07236 -0.04817 -0.00758 0.00683 Alpha virt. eigenvalues -- 0.00865 0.01604 0.02092 0.07793 0.10853 Alpha virt. eigenvalues -- 0.12797 0.12977 0.14066 0.15549 0.17054 Alpha virt. eigenvalues -- 0.18021 0.26816 0.31485 0.32080 0.32875 Alpha virt. eigenvalues -- 0.34733 0.35348 0.35504 0.36612 0.39981 Alpha virt. eigenvalues -- 0.42686 0.43861 0.44655 0.47297 0.48457 Alpha virt. eigenvalues -- 0.48960 0.50395 0.51832 0.52331 0.52626 Alpha virt. eigenvalues -- 0.53317 0.54048 0.55294 0.58190 0.59519 Alpha virt. eigenvalues -- 0.60062 0.60125 0.60932 0.61353 0.63648 Alpha virt. eigenvalues -- 0.65167 0.69422 0.70170 0.78386 0.79297 Alpha virt. eigenvalues -- 0.80374 0.83142 0.85189 0.85622 0.85919 Alpha virt. eigenvalues -- 0.86411 0.86701 0.88746 0.91911 0.93301 Alpha virt. eigenvalues -- 0.93646 0.94637 1.04544 1.06948 1.08399 Alpha virt. eigenvalues -- 1.15942 1.17234 1.18865 18.96846 19.30092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.347364 -0.068866 -0.005750 0.420479 0.208152 0.216566 2 Al -0.068866 11.332471 0.417020 -0.005586 0.190237 0.199917 3 Br -0.005750 0.417020 6.819526 0.000009 -0.012875 -0.012356 4 Br 0.420479 -0.005586 0.000009 6.835968 -0.014062 -0.015932 5 Cl 0.208152 0.190237 -0.012875 -0.014062 16.822177 -0.056059 6 Cl 0.216566 0.199917 -0.012356 -0.015932 -0.056059 16.763318 7 Cl 0.375900 -0.005880 -0.000001 -0.022867 -0.012768 -0.014491 8 Cl -0.005817 0.373540 -0.022835 -0.000001 -0.011640 -0.011120 7 8 1 Al 0.375900 -0.005817 2 Al -0.005880 0.373540 3 Br -0.000001 -0.022835 4 Br -0.022867 -0.000001 5 Cl -0.012768 -0.011640 6 Cl -0.014491 -0.011120 7 Cl 16.944092 0.000014 8 Cl 0.000014 16.929232 Mulliken atomic charges: 1 1 Al 0.511972 2 Al 0.567146 3 Br -0.182737 4 Br -0.198006 5 Cl -0.113162 6 Cl -0.069842 7 Cl -0.263999 8 Cl -0.251372 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.511972 2 Al 0.567146 3 Br -0.182737 4 Br -0.198006 5 Cl -0.113162 6 Cl -0.069842 7 Cl -0.263999 8 Cl -0.251372 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3041.4432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5928 Y= -0.0732 Z= -0.2032 Tot= 0.6309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.0697 YY= -117.3652 ZZ= -101.8078 XY= -0.1109 XZ= 0.1932 YZ= -0.0609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6554 YY= -1.9510 ZZ= 13.6064 XY= -0.1109 XZ= 0.1932 YZ= -0.0609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4771 YYY= -119.1389 ZZZ= -1.0696 XYY= -2.5014 XXY= -45.6164 XXZ= 0.1105 XZZ= -0.6598 YZZ= -32.1511 YYZ= -0.0916 XYZ= 0.1524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3647.9177 YYYY= -1448.9462 ZZZZ= -495.9428 XXXY= 0.8372 XXXZ= -1.5602 YYYX= -0.9789 YYYZ= 0.3934 ZZZX= -0.0344 ZZZY= 0.0691 XXYY= -866.1424 XXZZ= -650.7203 YYZZ= -326.8449 XXYZ= 0.3485 YYXZ= -1.1250 ZZXY= 0.1131 N-N= 8.055662618203D+02 E-N=-7.193275059258D+03 KE= 2.329574130129D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4141. 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 -0.034335212 -0.045431371 -0.007870339 2 13 0.034022459 0.025554576 -0.007980724 3 35 -0.013255895 -0.012451953 -0.016972475 4 35 0.012135084 0.011650746 -0.016000922 5 17 0.007198347 0.002017436 -0.000791682 6 17 -0.004581211 0.019459235 -0.000855569 7 17 0.017269195 0.016810167 0.024727951 8 17 -0.018452768 -0.017608836 0.025743760 ------------------------------------------------------------------- Cartesian Forces: Max 0.045431371 RMS 0.019684457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035738560 RMS 0.011439283 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 --- 0.00807 0.08882 0.08882 0.09434 0.13568 Eigenvalues --- 0.13640 0.14422 0.14769 0.14847 0.15465 Eigenvalues --- 0.15869 0.15939 0.16555 0.17088 0.17088 Eigenvalues --- 0.18250 0.19942 0.25000 RFO step: Lambda=-2.63149284D-02 EMin= 8.06644832D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.05420892 RMS(Int)= 0.00058493 Iteration 2 RMS(Cart)= 0.00103241 RMS(Int)= 0.00006150 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00006150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.02277 0.00000 -0.14688 -0.14688 4.36956 R2 4.23299 0.00619 0.00000 0.02304 0.02306 4.25605 R3 4.14440 0.01700 0.00000 0.05648 0.05651 4.20091 R4 4.23299 -0.03410 0.00000 -0.12843 -0.12843 4.10456 R5 4.51645 -0.02435 0.00000 -0.15707 -0.15707 4.35938 R6 4.36648 -0.00198 0.00000 -0.00751 -0.00755 4.35893 R7 4.28459 0.00317 0.00000 0.01290 0.01288 4.29747 R8 4.23299 -0.03574 0.00000 -0.13459 -0.13459 4.09840 A1 1.99408 -0.00314 0.00000 -0.01075 -0.01083 1.98325 A2 1.97271 -0.00178 0.00000 -0.00573 -0.00584 1.96687 A3 1.91132 0.01020 0.00000 0.04023 0.04025 1.95158 A4 1.60473 -0.00033 0.00000 -0.00750 -0.00753 1.59720 A5 1.99431 -0.00433 0.00000 -0.01552 -0.01565 1.97866 A6 1.97242 -0.00304 0.00000 -0.01091 -0.01107 1.96135 A7 1.97830 -0.00303 0.00000 -0.00829 -0.00827 1.97003 A8 2.01698 -0.00518 0.00000 -0.01781 -0.01780 1.99918 A9 1.91148 0.01149 0.00000 0.04163 0.04164 1.95312 A10 1.54034 0.00478 0.00000 0.01015 0.01009 1.55043 A11 1.97785 -0.00425 0.00000 -0.01310 -0.01310 1.96475 A12 2.01676 -0.00643 0.00000 -0.02274 -0.02274 1.99402 A13 1.54908 -0.00029 0.00000 0.00509 0.00510 1.55418 A14 1.58904 -0.00416 0.00000 -0.00774 -0.00767 1.58137 D1 -2.03124 0.00355 0.00000 0.01530 0.01520 -2.01604 D2 0.00027 0.00055 0.00000 0.00213 0.00210 0.00236 D3 2.03151 -0.00419 0.00000 -0.01813 -0.01798 2.01353 D4 2.04966 -0.00469 0.00000 -0.01938 -0.01931 2.03034 D5 -0.00027 -0.00056 0.00000 -0.00217 -0.00213 -0.00240 D6 -2.05038 0.00523 0.00000 0.02171 0.02161 -2.02876 D7 2.04525 -0.00458 0.00000 -0.01854 -0.01854 2.02671 D8 -0.00026 -0.00053 0.00000 -0.00206 -0.00205 -0.00231 D9 -2.04544 0.00512 0.00000 0.02075 0.02074 -2.02470 D10 -2.00945 0.00248 0.00000 0.00961 0.00963 -1.99983 D11 0.00026 0.00054 0.00000 0.00210 0.00208 0.00234 D12 2.00943 -0.00300 0.00000 -0.01175 -0.01175 1.99767 Item Value Threshold Converged? Maximum Force 0.035739 0.000450 NO RMS Force 0.011439 0.000300 NO Maximum Displacement 0.106810 0.001800 NO RMS Displacement 0.053983 0.001200 NO Predicted change in Energy=-1.349989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.169341 0.337534 0.004027 2 13 0 1.019120 2.667995 0.003954 3 35 0 1.931851 3.588355 1.912244 4 35 0 -2.084166 -0.586740 1.915943 5 17 0 1.082727 0.362227 0.001679 6 17 0 -1.252390 2.559006 0.000990 7 17 0 -2.023364 -0.524325 -1.797527 8 17 0 1.872049 3.526085 -1.795988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.196938 0.000000 3 Br 4.881243 2.306884 0.000000 4 Br 2.312274 4.886654 5.793084 0.000000 5 Cl 2.252205 2.306646 3.844369 3.820230 0.000000 6 Cl 2.223026 2.274125 3.853809 3.775528 3.206027 7 Cl 2.172039 4.763712 6.805900 3.714492 3.697420 8 Cl 4.759934 2.168778 3.709238 6.807746 3.723525 6 7 8 6 Cl 0.000000 7 Cl 3.651848 0.000000 8 Cl 3.731822 5.619615 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.589513 0.440933 0.013786 2 13 0 -1.607189 0.441881 -0.025053 3 35 0 -2.903796 -1.466007 -0.002967 4 35 0 2.889286 -1.471382 -0.002066 5 17 0 0.010238 0.445853 1.619493 6 17 0 0.046311 0.442310 -1.586330 7 17 0 2.803228 2.242111 -0.006417 8 17 0 -2.816387 2.242198 -0.007767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5646989 0.2303360 0.1851496 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 815.9391521777 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= 694 LenP2D= 4189. 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=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40807212 A.U. after 11 cycles Convg = 0.6152D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4189. 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 -0.021062853 -0.027748855 -0.009207941 2 13 0.019805616 0.013858936 -0.009636425 3 35 -0.006126598 -0.005500056 -0.003910803 4 35 0.005678355 0.005312888 -0.004088082 5 17 0.005434280 0.001361158 -0.000650284 6 17 -0.003052764 0.013085817 -0.000696520 7 17 0.011005252 0.010697791 0.013988074 8 17 -0.011681288 -0.011067678 0.014201981 ------------------------------------------------------------------- Cartesian Forces: Max 0.027748855 RMS 0.011620030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020759541 RMS 0.006724973 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= -1.52D-02 DEPred=-1.35D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1196D-01 Trust test= 1.12D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00802 0.08864 0.09268 0.09642 0.11778 Eigenvalues --- 0.13638 0.13686 0.14444 0.14647 0.14682 Eigenvalues --- 0.15903 0.16114 0.16475 0.17000 0.17106 Eigenvalues --- 0.18263 0.19703 0.24775 RFO step: Lambda=-3.90109474D-03 EMin= 8.01900100D-03 Quartic linear search produced a step of 0.85891. Iteration 1 RMS(Cart)= 0.06873659 RMS(Int)= 0.00185486 Iteration 2 RMS(Cart)= 0.00249350 RMS(Int)= 0.00033701 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00033700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36956 -0.00775 -0.12616 0.06347 -0.06269 4.30687 R2 4.25605 0.00493 0.01981 0.02353 0.04344 4.29949 R3 4.20091 0.01158 0.04854 0.03995 0.08862 4.28953 R4 4.10456 -0.02017 -0.11031 -0.05743 -0.16774 3.93682 R5 4.35938 -0.00785 -0.13491 0.07656 -0.05834 4.30104 R6 4.35893 -0.00117 -0.00648 -0.00277 -0.00939 4.34954 R7 4.29747 0.00242 0.01107 0.01222 0.02318 4.32066 R8 4.09840 -0.02076 -0.11560 -0.05613 -0.17173 3.92667 A1 1.98325 -0.00273 -0.00930 -0.01366 -0.02341 1.95984 A2 1.96687 -0.00163 -0.00502 -0.00831 -0.01393 1.95294 A3 1.95158 0.00904 0.03458 0.05111 0.08581 2.03739 A4 1.59720 -0.00058 -0.00647 -0.01064 -0.01727 1.57993 A5 1.97866 -0.00376 -0.01344 -0.01894 -0.03305 1.94561 A6 1.96135 -0.00270 -0.00951 -0.01386 -0.02424 1.93711 A7 1.97003 -0.00250 -0.00710 -0.01050 -0.01765 1.95239 A8 1.99918 -0.00420 -0.01529 -0.01962 -0.03493 1.96425 A9 1.95312 0.01010 0.03577 0.05453 0.09039 2.04352 A10 1.55043 0.00299 0.00867 0.00242 0.01069 1.56112 A11 1.96475 -0.00356 -0.01125 -0.01641 -0.02782 1.93693 A12 1.99402 -0.00527 -0.01953 -0.02550 -0.04514 1.94888 A13 1.55418 0.00001 0.00438 0.00777 0.01237 1.56655 A14 1.58137 -0.00243 -0.00659 0.00045 -0.00580 1.57557 D1 -2.01604 0.00321 0.01305 0.01781 0.03029 -1.98575 D2 0.00236 0.00044 0.00180 -0.00004 0.00162 0.00398 D3 2.01353 -0.00373 -0.01544 -0.02510 -0.03974 1.97378 D4 2.03034 -0.00414 -0.01659 -0.02220 -0.03838 1.99196 D5 -0.00240 -0.00044 -0.00183 0.00004 -0.00161 -0.00401 D6 -2.02876 0.00461 0.01856 0.02921 0.04720 -1.98156 D7 2.02671 -0.00414 -0.01592 -0.02241 -0.03826 1.98845 D8 -0.00231 -0.00043 -0.00176 0.00002 -0.00164 -0.00395 D9 -2.02470 0.00463 0.01781 0.02986 0.04753 -1.97717 D10 -1.99983 0.00253 0.00827 0.01417 0.02234 -1.97749 D11 0.00234 0.00043 0.00178 -0.00003 0.00162 0.00396 D12 1.99767 -0.00302 -0.01009 -0.02173 -0.03162 1.96605 Item Value Threshold Converged? Maximum Force 0.020760 0.000450 NO RMS Force 0.006725 0.000300 NO Maximum Displacement 0.176093 0.001800 NO RMS Displacement 0.067827 0.001200 NO Predicted change in Energy=-7.625152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.186309 0.324916 -0.004763 2 13 0 1.035385 2.668803 -0.005403 3 35 0 1.876039 3.532990 1.925063 4 35 0 -2.030975 -0.544285 1.925347 5 17 0 1.088478 0.367739 -0.008996 6 17 0 -1.249777 2.593944 -0.010231 7 17 0 -1.937924 -0.446870 -1.787864 8 17 0 1.781570 3.432901 -1.787831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229510 0.000000 3 Br 4.836729 2.276010 0.000000 4 Br 2.279100 4.842964 5.647029 0.000000 5 Cl 2.275194 2.301679 3.792051 3.782124 0.000000 6 Cl 2.269922 2.286393 3.794456 3.768981 3.228533 7 Cl 2.083273 4.661025 6.646159 3.715654 3.603757 8 Cl 4.652657 2.077905 3.715445 6.643885 3.611073 6 7 8 6 Cl 0.000000 7 Cl 3.588882 0.000000 8 Cl 3.612863 5.374687 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.609445 0.452391 0.006742 2 13 0 -1.620017 0.454345 -0.010699 3 35 0 -2.826392 -1.475625 -0.000779 4 35 0 2.820637 -1.478217 -0.000981 5 17 0 0.004726 0.457960 1.619614 6 17 0 0.015014 0.457831 -1.608903 7 17 0 2.687440 2.235048 -0.002754 8 17 0 -2.687247 2.237214 -0.001307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5610080 0.2422309 0.1926950 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9597397581 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4225. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41514101 A.U. after 11 cycles Convg = 0.7163D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4225. 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 -0.003867772 -0.005362044 0.003641058 2 13 0.002307603 -0.000042284 0.004481566 3 35 -0.001583287 -0.001355240 0.001344972 4 35 0.001548700 0.001432791 0.001149612 5 17 0.002887842 0.000085081 0.000293835 6 17 -0.001606794 0.004824959 0.000303608 7 17 -0.000057135 -0.000264002 -0.005082424 8 17 0.000370844 0.000680740 -0.006132226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132226 RMS 0.002834326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005643902 RMS 0.002302735 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= -7.07D-03 DEPred=-7.63D-03 R= 9.27D-01 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9344D-01 Trust test= 9.27D-01 RLast= 3.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.08854 0.09218 0.10127 0.11516 Eigenvalues --- 0.13577 0.13679 0.14189 0.14290 0.14569 Eigenvalues --- 0.15995 0.16568 0.16671 0.17085 0.18283 Eigenvalues --- 0.19205 0.21208 0.24860 RFO step: Lambda=-1.06374565D-03 EMin= 7.94664978D-03 Quartic linear search produced a step of 0.04367. Iteration 1 RMS(Cart)= 0.02349044 RMS(Int)= 0.00025174 Iteration 2 RMS(Cart)= 0.00024673 RMS(Int)= 0.00005658 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30687 -0.00015 -0.00274 -0.00930 -0.01204 4.29483 R2 4.29949 0.00260 0.00190 0.01765 0.01957 4.31906 R3 4.28953 0.00422 0.00387 0.02691 0.03080 4.32033 R4 3.93682 0.00447 -0.00733 0.01744 0.01011 3.94693 R5 4.30104 0.00004 -0.00255 -0.00753 -0.01008 4.29096 R6 4.34954 -0.00010 -0.00041 -0.00086 -0.00129 4.34825 R7 4.32066 0.00136 0.00101 0.01002 0.01102 4.33167 R8 3.92667 0.00564 -0.00750 0.02418 0.01668 3.94335 A1 1.95984 -0.00191 -0.00102 -0.01208 -0.01319 1.94664 A2 1.95294 -0.00152 -0.00061 -0.00925 -0.00998 1.94295 A3 2.03739 0.00475 0.00375 0.03282 0.03660 2.07399 A4 1.57993 -0.00003 -0.00075 -0.00507 -0.00585 1.57408 A5 1.94561 -0.00155 -0.00144 -0.01003 -0.01157 1.93404 A6 1.93711 -0.00111 -0.00106 -0.00685 -0.00802 1.92908 A7 1.95239 -0.00174 -0.00077 -0.00971 -0.01051 1.94188 A8 1.96425 -0.00237 -0.00153 -0.01521 -0.01675 1.94749 A9 2.04352 0.00493 0.00395 0.03301 0.03697 2.08049 A10 1.56112 0.00126 0.00047 0.00322 0.00361 1.56473 A11 1.93693 -0.00132 -0.00122 -0.00744 -0.00868 1.92825 A12 1.94888 -0.00197 -0.00197 -0.01311 -0.01509 1.93379 A13 1.56655 -0.00025 0.00054 0.00329 0.00387 1.57041 A14 1.57557 -0.00098 -0.00025 -0.00141 -0.00161 1.57396 D1 -1.98575 0.00186 0.00132 0.01160 0.01280 -1.97295 D2 0.00398 -0.00020 0.00007 -0.00317 -0.00310 0.00088 D3 1.97378 -0.00169 -0.00174 -0.01457 -0.01620 1.95759 D4 1.99196 -0.00220 -0.00168 -0.01405 -0.01564 1.97632 D5 -0.00401 0.00020 -0.00007 0.00321 0.00312 -0.00089 D6 -1.98156 0.00209 0.00206 0.01743 0.01940 -1.96217 D7 1.98845 -0.00214 -0.00167 -0.01369 -0.01533 1.97312 D8 -0.00395 0.00020 -0.00007 0.00314 0.00307 -0.00088 D9 -1.97717 0.00201 0.00208 0.01713 0.01919 -1.95798 D10 -1.97749 0.00155 0.00098 0.00863 0.00957 -1.96791 D11 0.00396 -0.00020 0.00007 -0.00315 -0.00308 0.00088 D12 1.96605 -0.00140 -0.00138 -0.01188 -0.01323 1.95282 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.049157 0.001800 NO RMS Displacement 0.023475 0.001200 NO Predicted change in Energy=-5.573513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.193469 0.319813 -0.003171 2 13 0 1.041658 2.668958 -0.003585 3 35 0 1.852704 3.509976 1.943429 4 35 0 -2.009359 -0.525372 1.942409 5 17 0 1.091561 0.368505 -0.003781 6 17 0 -1.249680 2.605342 -0.004993 7 17 0 -1.920209 -0.432145 -1.811143 8 17 0 1.763281 3.415061 -1.813844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242572 0.000000 3 Br 4.821364 2.270676 0.000000 4 Br 2.272729 4.826939 5.585657 0.000000 5 Cl 2.285549 2.300994 3.773566 3.768604 0.000000 6 Cl 2.286221 2.292222 3.773526 3.764420 3.238033 7 Cl 2.088626 4.653683 6.623594 3.755768 3.602549 8 Cl 4.647738 2.086732 3.759536 6.623388 3.606805 6 7 8 6 Cl 0.000000 7 Cl 3.596959 0.000000 8 Cl 3.606318 5.326265 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.617594 0.455092 0.003985 2 13 0 -1.624964 0.455841 -0.005193 3 35 0 -2.793536 -1.491049 -0.000202 4 35 0 2.792121 -1.490611 -0.000747 5 17 0 0.002648 0.456235 1.621292 6 17 0 0.005126 0.456717 -1.616740 7 17 0 2.663519 2.262954 -0.001635 8 17 0 -2.662745 2.266210 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5508984 0.2462506 0.1941509 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1418217224 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41595339 A.U. after 10 cycles Convg = 0.6850D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. 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 -0.001692141 -0.002018781 0.000942891 2 13 0.000710857 -0.000405742 0.001011108 3 35 -0.000379555 -0.000287162 0.001655377 4 35 0.000463682 0.000411845 0.001520499 5 17 0.001665166 -0.000023132 0.000122272 6 17 -0.000891814 0.002178909 0.000138677 7 17 0.000103023 0.000010831 -0.002591856 8 17 0.000020782 0.000133232 -0.002798967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798967 RMS 0.001260205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002652545 RMS 0.001195830 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= -8.12D-04 DEPred=-5.57D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 8.93D-02 DXNew= 1.4270D+00 2.6789D-01 Trust test= 1.46D+00 RLast= 8.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.06051 0.08887 0.10320 0.12208 Eigenvalues --- 0.13562 0.13652 0.14056 0.14140 0.14587 Eigenvalues --- 0.16030 0.16620 0.16714 0.17084 0.17217 Eigenvalues --- 0.18302 0.19419 0.24022 RFO step: Lambda=-9.52440891D-05 EMin= 7.91580846D-03 Quartic linear search produced a step of 0.97799. Iteration 1 RMS(Cart)= 0.02756795 RMS(Int)= 0.00033417 Iteration 2 RMS(Cart)= 0.00032673 RMS(Int)= 0.00009189 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29483 0.00098 -0.01177 0.01611 0.00433 4.29917 R2 4.31906 0.00136 0.01914 0.00309 0.02226 4.34132 R3 4.32033 0.00176 0.03012 0.00068 0.03084 4.35117 R4 3.94693 0.00220 0.00989 -0.00192 0.00797 3.95490 R5 4.29096 0.00118 -0.00986 0.01803 0.00817 4.29913 R6 4.34825 -0.00013 -0.00127 -0.00153 -0.00283 4.34542 R7 4.33167 0.00064 0.01077 0.00081 0.01155 4.34323 R8 3.94335 0.00248 0.01631 -0.00498 0.01134 3.95469 A1 1.94664 -0.00107 -0.01290 -0.00234 -0.01540 1.93124 A2 1.94295 -0.00091 -0.00976 -0.00236 -0.01233 1.93062 A3 2.07399 0.00265 0.03579 0.00681 0.04265 2.11664 A4 1.57408 0.00028 -0.00572 0.00152 -0.00426 1.56982 A5 1.93404 -0.00094 -0.01131 -0.00271 -0.01418 1.91987 A6 1.92908 -0.00074 -0.00785 -0.00263 -0.01065 1.91843 A7 1.94188 -0.00096 -0.01028 -0.00192 -0.01224 1.92964 A8 1.94749 -0.00120 -0.01639 -0.00156 -0.01798 1.92951 A9 2.08049 0.00253 0.03616 0.00455 0.04074 2.12123 A10 1.56473 0.00088 0.00353 0.00254 0.00597 1.57070 A11 1.92825 -0.00080 -0.00849 -0.00244 -0.01094 1.91731 A12 1.93379 -0.00103 -0.01476 -0.00201 -0.01677 1.91702 A13 1.57041 -0.00044 0.00378 -0.00203 0.00179 1.57221 A14 1.57396 -0.00072 -0.00158 -0.00203 -0.00352 1.57044 D1 -1.97295 0.00097 0.01252 0.00011 0.01242 -1.96052 D2 0.00088 -0.00008 -0.00303 -0.00221 -0.00522 -0.00434 D3 1.95759 -0.00092 -0.01584 -0.00486 -0.02051 1.93707 D4 1.97632 -0.00112 -0.01529 -0.00008 -0.01522 1.96110 D5 -0.00089 0.00008 0.00305 0.00222 0.00522 0.00434 D6 -1.96217 0.00110 0.01897 0.00495 0.02376 -1.93841 D7 1.97312 -0.00100 -0.01500 0.00128 -0.01366 1.95945 D8 -0.00088 0.00008 0.00300 0.00221 0.00522 0.00434 D9 -1.95798 0.00096 0.01876 0.00371 0.02245 -1.93553 D10 -1.96791 0.00077 0.00936 -0.00096 0.00835 -1.95956 D11 0.00088 -0.00008 -0.00301 -0.00221 -0.00521 -0.00433 D12 1.95282 -0.00074 -0.01294 -0.00410 -0.01700 1.93581 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.054749 0.001800 NO RMS Displacement 0.027620 0.001200 NO Predicted change in Energy=-2.940019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.200263 0.315467 -0.003634 2 13 0 1.046473 2.667585 -0.003874 3 35 0 1.831344 3.488645 1.967284 4 35 0 -1.988469 -0.506956 1.965649 5 17 0 1.096441 0.368640 0.001782 6 17 0 -1.251311 2.617436 0.000682 7 17 0 -1.895141 -0.409661 -1.839752 8 17 0 1.737413 3.388981 -1.842816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252734 0.000000 3 Br 4.810844 2.275000 0.000000 4 Br 2.275022 4.813274 5.527730 0.000000 5 Cl 2.297326 2.299495 3.760015 3.760334 0.000000 6 Cl 2.302539 2.298336 3.758895 3.763817 3.251004 7 Cl 2.092844 4.636053 6.601288 3.807788 3.598134 8 Cl 4.632388 2.092730 3.812561 6.600373 3.596644 6 7 8 6 Cl 0.000000 7 Cl 3.600699 0.000000 8 Cl 3.595308 5.255962 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625293 0.460767 0.001121 2 13 0 -1.627441 0.461294 0.000105 3 35 0 -2.763468 -1.509764 0.000292 4 35 0 2.764262 -1.508617 -0.000316 5 17 0 -0.000049 0.455584 1.624680 6 17 0 -0.003539 0.456504 -1.626322 7 17 0 2.629779 2.296796 -0.000285 8 17 0 -2.626182 2.300325 0.001040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5384403 0.2506534 0.1954850 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.4918082636 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625979 A.U. after 10 cycles Convg = 0.7510D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000069682 0.000656130 0.000321293 2 13 -0.000439495 -0.000284696 0.000327677 3 35 -0.000018811 -0.000066545 -0.000107180 4 35 0.000110900 0.000132676 -0.000041721 5 17 0.000208618 -0.000108390 0.000048485 6 17 -0.000073268 -0.000425442 0.000063005 7 17 -0.000025232 -0.000022310 -0.000320449 8 17 0.000167606 0.000118576 -0.000291110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656130 RMS 0.000245523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000560220 RMS 0.000195631 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= -3.06D-04 DEPred=-2.94D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.76D-02 DXNew= 1.4270D+00 2.9273D-01 Trust test= 1.04D+00 RLast= 9.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00787 0.05872 0.08888 0.10508 0.12175 Eigenvalues --- 0.13564 0.13645 0.13931 0.14000 0.14594 Eigenvalues --- 0.15735 0.16071 0.16756 0.17026 0.17118 Eigenvalues --- 0.18314 0.19592 0.23974 RFO step: Lambda=-6.82717359D-06 EMin= 7.87071259D-03 Quartic linear search produced a step of 0.00998. Iteration 1 RMS(Cart)= 0.00198652 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29917 -0.00012 0.00004 -0.00123 -0.00118 4.29798 R2 4.34132 0.00001 0.00022 -0.00005 0.00017 4.34149 R3 4.35117 -0.00056 0.00031 -0.00310 -0.00280 4.34837 R4 3.95490 0.00030 0.00008 0.00207 0.00215 3.95705 R5 4.29913 -0.00012 0.00008 -0.00124 -0.00116 4.29797 R6 4.34542 -0.00009 -0.00003 -0.00071 -0.00074 4.34468 R7 4.34323 -0.00010 0.00012 -0.00072 -0.00060 4.34263 R8 3.95469 0.00035 0.00011 0.00237 0.00248 3.95717 A1 1.93124 -0.00017 -0.00015 -0.00065 -0.00080 1.93044 A2 1.93062 -0.00020 -0.00012 -0.00091 -0.00103 1.92959 A3 2.11664 0.00026 0.00043 0.00096 0.00138 2.11802 A4 1.56982 0.00039 -0.00004 0.00163 0.00159 1.57140 A5 1.91987 -0.00013 -0.00014 -0.00040 -0.00054 1.91932 A6 1.91843 -0.00013 -0.00011 -0.00050 -0.00061 1.91782 A7 1.92964 -0.00014 -0.00012 -0.00065 -0.00077 1.92887 A8 1.92951 -0.00004 -0.00018 0.00014 -0.00004 1.92947 A9 2.12123 -0.00003 0.00041 -0.00068 -0.00027 2.12096 A10 1.57070 0.00031 0.00006 0.00123 0.00129 1.57199 A11 1.91731 -0.00006 -0.00011 -0.00018 -0.00029 1.91702 A12 1.91702 0.00005 -0.00017 0.00067 0.00051 1.91752 A13 1.57221 -0.00041 0.00002 -0.00179 -0.00177 1.57044 A14 1.57044 -0.00028 -0.00004 -0.00108 -0.00112 1.56932 D1 -1.96052 0.00005 0.00012 -0.00076 -0.00063 -1.96115 D2 -0.00434 -0.00003 -0.00005 -0.00117 -0.00122 -0.00556 D3 1.93707 -0.00004 -0.00020 -0.00113 -0.00134 1.93574 D4 1.96110 -0.00002 -0.00015 0.00100 0.00085 1.96195 D5 0.00434 0.00003 0.00005 0.00117 0.00122 0.00556 D6 -1.93841 0.00004 0.00024 0.00104 0.00128 -1.93713 D7 1.95945 0.00010 -0.00014 0.00172 0.00158 1.96103 D8 0.00434 0.00003 0.00005 0.00117 0.00122 0.00557 D9 -1.93553 -0.00013 0.00022 0.00000 0.00022 -1.93531 D10 -1.95956 -0.00001 0.00008 -0.00099 -0.00091 -1.96047 D11 -0.00433 -0.00003 -0.00005 -0.00117 -0.00122 -0.00556 D12 1.93581 0.00003 -0.00017 -0.00079 -0.00096 1.93485 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-3.441912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.199530 0.316431 -0.003272 2 13 0 1.044882 2.666497 -0.003563 3 35 0 1.830893 3.487769 1.966344 4 35 0 -1.987529 -0.505514 1.965570 5 17 0 1.097299 0.368000 0.003478 6 17 0 -1.252592 2.616871 0.002470 7 17 0 -1.893181 -0.407341 -1.841684 8 17 0 1.736246 3.387426 -1.844024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.249646 0.000000 3 Br 4.808351 2.274386 0.000000 4 Br 2.274396 4.809850 5.525094 0.000000 5 Cl 2.297418 2.299105 3.758186 3.758856 0.000000 6 Cl 2.301059 2.298018 3.758078 3.760742 3.252600 7 Cl 2.093981 4.632428 6.598613 3.809688 3.598437 8 Cl 4.630136 2.094044 3.812864 6.598067 3.597006 6 7 8 6 Cl 0.000000 7 Cl 3.599599 0.000000 8 Cl 3.596728 5.251000 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624149 0.460417 0.001203 2 13 0 -1.625497 0.460713 -0.000553 3 35 0 -2.762294 -1.509192 0.000197 4 35 0 2.762800 -1.508427 -0.000194 5 17 0 -0.000359 0.453804 1.625721 6 17 0 -0.001947 0.454543 -1.626879 7 17 0 2.626647 2.298828 -0.000157 8 17 0 -2.624353 2.301176 0.000813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382556 0.2509211 0.1956509 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5793489160 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41626448 A.U. after 7 cycles Convg = 0.5707D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000029316 0.000372734 -0.000094203 2 13 -0.000180620 -0.000129031 -0.000126746 3 35 0.000026273 0.000016275 0.000032861 4 35 0.000028181 0.000029354 0.000076631 5 17 0.000105193 -0.000056750 0.000009676 6 17 -0.000024479 -0.000283398 0.000020482 7 17 0.000079618 0.000071359 0.000012255 8 17 -0.000004850 -0.000020545 0.000069044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372734 RMS 0.000118334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357055 RMS 0.000103457 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= -4.69D-06 DEPred=-3.44D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 7.14D-03 DXNew= 1.4270D+00 2.1415D-02 Trust test= 1.36D+00 RLast= 7.14D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00763 0.05834 0.08888 0.09807 0.10621 Eigenvalues --- 0.12877 0.13601 0.13741 0.13966 0.14028 Eigenvalues --- 0.15096 0.16256 0.16761 0.17038 0.17080 Eigenvalues --- 0.18323 0.21005 0.21439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.08078936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56919 -0.56919 Iteration 1 RMS(Cart)= 0.00249583 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29798 0.00005 -0.00067 0.00089 0.00022 4.29820 R2 4.34149 0.00000 0.00010 0.00018 0.00027 4.34177 R3 4.34837 -0.00036 -0.00159 -0.00173 -0.00332 4.34505 R4 3.95705 -0.00006 0.00122 -0.00106 0.00016 3.95721 R5 4.29797 0.00004 -0.00066 0.00084 0.00018 4.29815 R6 4.34468 -0.00006 -0.00042 -0.00050 -0.00092 4.34376 R7 4.34263 -0.00006 -0.00034 -0.00036 -0.00070 4.34192 R8 3.95717 -0.00007 0.00141 -0.00116 0.00025 3.95742 A1 1.93044 -0.00009 -0.00046 -0.00054 -0.00099 1.92945 A2 1.92959 -0.00009 -0.00059 -0.00042 -0.00100 1.92859 A3 2.11802 0.00016 0.00079 0.00111 0.00190 2.11992 A4 1.57140 0.00021 0.00090 0.00082 0.00173 1.57313 A5 1.91932 -0.00010 -0.00031 -0.00070 -0.00101 1.91832 A6 1.91782 -0.00008 -0.00035 -0.00042 -0.00076 1.91706 A7 1.92887 -0.00004 -0.00044 -0.00015 -0.00059 1.92828 A8 1.92947 -0.00002 -0.00002 -0.00013 -0.00015 1.92932 A9 2.12096 -0.00002 -0.00015 -0.00001 -0.00016 2.12079 A10 1.57199 0.00016 0.00073 0.00066 0.00140 1.57339 A11 1.91702 -0.00003 -0.00016 -0.00012 -0.00029 1.91673 A12 1.91752 0.00000 0.00029 -0.00007 0.00021 1.91774 A13 1.57044 -0.00023 -0.00101 -0.00095 -0.00196 1.56848 A14 1.56932 -0.00014 -0.00064 -0.00054 -0.00118 1.56814 D1 -1.96115 0.00002 -0.00036 -0.00065 -0.00101 -1.96217 D2 -0.00556 -0.00001 -0.00070 -0.00085 -0.00155 -0.00711 D3 1.93574 -0.00003 -0.00076 -0.00108 -0.00184 1.93389 D4 1.96195 -0.00002 0.00048 0.00054 0.00102 1.96297 D5 0.00556 0.00001 0.00070 0.00085 0.00155 0.00711 D6 -1.93713 0.00005 0.00073 0.00134 0.00207 -1.93506 D7 1.96103 0.00005 0.00090 0.00096 0.00186 1.96289 D8 0.00557 0.00001 0.00070 0.00085 0.00155 0.00711 D9 -1.93531 -0.00005 0.00013 0.00069 0.00082 -1.93449 D10 -1.96047 -0.00002 -0.00052 -0.00094 -0.00146 -1.96193 D11 -0.00556 -0.00001 -0.00070 -0.00085 -0.00155 -0.00711 D12 1.93485 0.00002 -0.00055 -0.00074 -0.00129 1.93357 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.006753 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-1.696617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.198891 0.317604 -0.003192 2 13 0 1.043275 2.665077 -0.003558 3 35 0 1.830861 3.487524 1.965338 4 35 0 -1.986965 -0.504479 1.965696 5 17 0 1.098123 0.367127 0.005231 6 17 0 -1.253839 2.616238 0.004361 7 17 0 -1.889932 -0.403768 -1.843625 8 17 0 1.733856 3.384816 -1.844930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246219 0.000000 3 Br 4.806548 2.274481 0.000000 4 Br 2.274510 4.806911 5.523756 0.000000 5 Cl 2.297563 2.298621 3.757101 3.757777 0.000000 6 Cl 2.299303 2.297647 3.757651 3.758082 3.254262 7 Cl 2.094065 4.626808 6.595047 3.811887 3.597362 8 Cl 4.626099 2.094177 3.812887 6.594846 3.596345 6 7 8 6 Cl 0.000000 7 Cl 3.597235 0.000000 8 Cl 3.596792 5.242633 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.460405 0.001033 2 13 0 -1.623283 0.460443 -0.000950 3 35 0 -2.761815 -1.508569 0.000087 4 35 0 2.761941 -1.508367 -0.000084 5 17 0 -0.000419 0.452035 1.626901 6 17 0 -0.000352 0.452471 -1.627361 7 17 0 2.621705 2.300940 -0.000069 8 17 0 -2.620928 2.301714 0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380696 0.2511992 0.1958240 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8126815464 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41626649 A.U. after 7 cycles Convg = 0.3986D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000067885 0.000109030 -0.000080267 2 13 0.000029355 -0.000024570 -0.000122758 3 35 0.000011215 0.000028472 0.000024035 4 35 0.000003931 -0.000008250 0.000030485 5 17 0.000008294 -0.000001237 -0.000004194 6 17 0.000002015 -0.000113543 0.000001900 7 17 0.000049735 0.000031343 0.000055286 8 17 -0.000036660 -0.000021247 0.000095513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122758 RMS 0.000054931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117137 RMS 0.000035070 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= -2.01D-06 DEPred=-1.70D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 7.60D-03 DXNew= 1.4270D+00 2.2794D-02 Trust test= 1.18D+00 RLast= 7.60D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00738 0.05835 0.08426 0.08894 0.10556 Eigenvalues --- 0.13209 0.13618 0.13790 0.14017 0.14178 Eigenvalues --- 0.15092 0.16202 0.16763 0.16991 0.17063 Eigenvalues --- 0.18319 0.18425 0.22450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.13685729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42719 -0.65313 0.22593 Iteration 1 RMS(Cart)= 0.00088810 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29820 0.00003 0.00036 -0.00017 0.00019 4.29839 R2 4.34177 0.00001 0.00008 0.00003 0.00011 4.34188 R3 4.34505 -0.00012 -0.00079 -0.00048 -0.00126 4.34379 R4 3.95721 -0.00008 -0.00042 0.00005 -0.00037 3.95684 R5 4.29815 0.00003 0.00034 -0.00005 0.00029 4.29844 R6 4.34376 -0.00001 -0.00023 -0.00005 -0.00027 4.34349 R7 4.34192 0.00000 -0.00016 0.00007 -0.00009 4.34183 R8 3.95742 -0.00010 -0.00045 -0.00009 -0.00054 3.95688 A1 1.92945 -0.00002 -0.00024 -0.00006 -0.00030 1.92915 A2 1.92859 0.00000 -0.00020 0.00014 -0.00006 1.92853 A3 2.11992 0.00004 0.00050 -0.00005 0.00045 2.12037 A4 1.57313 0.00002 0.00038 -0.00003 0.00034 1.57347 A5 1.91832 -0.00004 -0.00031 -0.00013 -0.00044 1.91788 A6 1.91706 0.00000 -0.00019 0.00014 -0.00005 1.91701 A7 1.92828 0.00003 -0.00008 0.00024 0.00016 1.92845 A8 1.92932 -0.00001 -0.00006 -0.00004 -0.00010 1.92922 A9 2.12079 -0.00002 -0.00001 -0.00022 -0.00023 2.12056 A10 1.57339 0.00000 0.00031 -0.00014 0.00016 1.57355 A11 1.91673 0.00002 -0.00006 0.00024 0.00018 1.91692 A12 1.91774 -0.00001 -0.00002 -0.00004 -0.00006 1.91768 A13 1.56848 -0.00002 -0.00044 0.00004 -0.00040 1.56808 A14 1.56814 0.00000 -0.00025 0.00013 -0.00012 1.56802 D1 -1.96217 -0.00001 -0.00029 -0.00040 -0.00069 -1.96286 D2 -0.00711 0.00000 -0.00039 -0.00028 -0.00066 -0.00777 D3 1.93389 0.00000 -0.00048 -0.00016 -0.00064 1.93325 D4 1.96297 -0.00002 0.00025 0.00022 0.00046 1.96344 D5 0.00711 0.00000 0.00039 0.00028 0.00066 0.00777 D6 -1.93506 0.00004 0.00059 0.00041 0.00101 -1.93405 D7 1.96289 -0.00001 0.00044 0.00021 0.00064 1.96354 D8 0.00711 0.00000 0.00039 0.00028 0.00066 0.00777 D9 -1.93449 0.00001 0.00030 0.00034 0.00064 -1.93386 D10 -1.96193 -0.00003 -0.00042 -0.00047 -0.00089 -1.96282 D11 -0.00711 0.00000 -0.00039 -0.00028 -0.00066 -0.00777 D12 1.93357 0.00002 -0.00033 -0.00008 -0.00041 1.93315 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-1.689960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.198956 0.317980 -0.003179 2 13 0 1.043105 2.664580 -0.003599 3 35 0 1.831288 3.488147 1.964768 4 35 0 -1.987248 -0.504712 1.965483 5 17 0 1.098129 0.366783 0.005936 6 17 0 -1.253962 2.615942 0.005146 7 17 0 -1.888744 -0.402602 -1.844167 8 17 0 1.732876 3.384019 -1.845067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245515 0.000000 3 Br 4.806782 2.274635 0.000000 4 Br 2.274611 4.806738 5.524866 0.000000 5 Cl 2.297621 2.298476 3.757321 3.757510 0.000000 6 Cl 2.298636 2.297598 3.757609 3.757541 3.254390 7 Cl 2.093868 4.625044 6.594282 3.812291 3.596699 8 Cl 4.624801 2.093891 3.812528 6.594076 3.596224 6 7 8 6 Cl 0.000000 7 Cl 3.596459 0.000000 8 Cl 3.596447 5.239717 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622749 0.460333 0.000717 2 13 0 -1.622766 0.460372 -0.000720 3 35 0 -2.762488 -1.508129 0.000049 4 35 0 2.762377 -1.508194 -0.000075 5 17 0 -0.000124 0.451301 1.627145 6 17 0 -0.000023 0.451545 -1.627245 7 17 0 2.620052 2.301439 -0.000096 8 17 0 -2.619664 2.301723 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381299 0.2512114 0.1958416 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9043604220 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41626672 A.U. after 7 cycles Convg = 0.2109D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000052514 0.000037672 -0.000005072 2 13 0.000053299 -0.000017858 -0.000010635 3 35 -0.000003528 0.000009400 -0.000002108 4 35 0.000001831 -0.000007364 0.000005829 5 17 0.000009204 0.000015545 -0.000001919 6 17 -0.000013094 -0.000041454 0.000001947 7 17 0.000011895 -0.000002119 0.000002207 8 17 -0.000007092 0.000006178 0.000009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053299 RMS 0.000020646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033964 RMS 0.000014719 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.27D-07 DEPred=-1.69D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.97D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00674 0.05854 0.07036 0.08909 0.10566 Eigenvalues --- 0.13348 0.13525 0.13634 0.13981 0.14023 Eigenvalues --- 0.15173 0.15860 0.16672 0.17041 0.17090 Eigenvalues --- 0.17854 0.18465 0.23409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.07998552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82182 -1.09394 0.40601 -0.13389 Iteration 1 RMS(Cart)= 0.00056355 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29839 0.00001 -0.00006 0.00017 0.00011 4.29850 R2 4.34188 0.00002 0.00004 0.00024 0.00027 4.34215 R3 4.34379 -0.00003 -0.00051 -0.00009 -0.00059 4.34320 R4 3.95684 -0.00001 -0.00006 0.00001 -0.00005 3.95679 R5 4.29844 0.00000 0.00003 -0.00005 -0.00001 4.29842 R6 4.34349 -0.00001 -0.00007 -0.00013 -0.00020 4.34329 R7 4.34183 0.00003 0.00003 0.00023 0.00027 4.34210 R8 3.95688 -0.00001 -0.00018 0.00008 -0.00010 3.95678 A1 1.92915 0.00000 -0.00009 -0.00007 -0.00015 1.92899 A2 1.92853 0.00002 0.00009 0.00004 0.00013 1.92866 A3 2.12037 0.00000 0.00004 0.00011 0.00015 2.12053 A4 1.57347 -0.00002 0.00003 -0.00004 -0.00002 1.57346 A5 1.91788 -0.00002 -0.00016 -0.00013 -0.00029 1.91759 A6 1.91701 0.00001 0.00009 0.00003 0.00012 1.91713 A7 1.92845 0.00002 0.00019 0.00005 0.00024 1.92868 A8 1.92922 -0.00001 -0.00005 -0.00009 -0.00013 1.92909 A9 2.12056 -0.00001 -0.00018 0.00006 -0.00012 2.12044 A10 1.57355 -0.00002 -0.00007 -0.00003 -0.00011 1.57345 A11 1.91692 0.00002 0.00019 0.00005 0.00024 1.91716 A12 1.91768 -0.00001 -0.00004 -0.00007 -0.00011 1.91756 A13 1.56808 0.00002 -0.00003 0.00004 0.00001 1.56809 A14 1.56802 0.00002 0.00007 0.00003 0.00010 1.56812 D1 -1.96286 -0.00001 -0.00038 -0.00018 -0.00056 -1.96342 D2 -0.00777 0.00000 -0.00029 -0.00016 -0.00044 -0.00821 D3 1.93325 0.00000 -0.00021 -0.00016 -0.00036 1.93289 D4 1.96344 -0.00001 0.00022 0.00008 0.00029 1.96373 D5 0.00777 0.00000 0.00029 0.00016 0.00044 0.00822 D6 -1.93405 0.00002 0.00044 0.00030 0.00074 -1.93331 D7 1.96354 -0.00001 0.00024 0.00006 0.00029 1.96383 D8 0.00777 0.00000 0.00028 0.00016 0.00044 0.00822 D9 -1.93386 0.00001 0.00033 0.00024 0.00057 -1.93329 D10 -1.96282 -0.00001 -0.00046 -0.00018 -0.00064 -1.96345 D11 -0.00777 0.00000 -0.00029 -0.00016 -0.00044 -0.00821 D12 1.93315 0.00001 -0.00012 -0.00012 -0.00024 1.93291 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.987395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2976 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2986 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2985 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2976 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0939 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5319 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.4966 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4885 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1533 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8862 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8366 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.4918 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5363 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.4991 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1579 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8312 -DE/DX = 0.0 ! ! A12 A(6,2,8) 109.8748 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8444 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.841 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) -112.4637 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -0.4452 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 110.7672 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 112.4966 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.4454 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -110.8131 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 112.5024 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.4454 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -110.8018 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -112.4611 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -0.4452 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 110.7615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.198956 0.317980 -0.003179 2 13 0 1.043105 2.664580 -0.003599 3 35 0 1.831288 3.488147 1.964768 4 35 0 -1.987248 -0.504712 1.965483 5 17 0 1.098129 0.366783 0.005936 6 17 0 -1.253962 2.615942 0.005146 7 17 0 -1.888744 -0.402602 -1.844167 8 17 0 1.732876 3.384019 -1.845067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245515 0.000000 3 Br 4.806782 2.274635 0.000000 4 Br 2.274611 4.806738 5.524866 0.000000 5 Cl 2.297621 2.298476 3.757321 3.757510 0.000000 6 Cl 2.298636 2.297598 3.757609 3.757541 3.254390 7 Cl 2.093868 4.625044 6.594282 3.812291 3.596699 8 Cl 4.624801 2.093891 3.812528 6.594076 3.596224 6 7 8 6 Cl 0.000000 7 Cl 3.596459 0.000000 8 Cl 3.596447 5.239717 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622749 0.460333 0.000717 2 13 0 -1.622766 0.460372 -0.000720 3 35 0 -2.762488 -1.508129 0.000049 4 35 0 2.762377 -1.508194 -0.000075 5 17 0 -0.000124 0.451301 1.627145 6 17 0 -0.000023 0.451545 -1.627245 7 17 0 2.620052 2.301439 -0.000096 8 17 0 -2.619664 2.301723 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381299 0.2512114 0.1958416 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53726-101.53725 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52750 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23064 -7.23063 -7.22597 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88776 -0.83720 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77942 -0.51123 -0.50846 -0.46393 -0.43578 Alpha occ. eigenvalues -- -0.42583 -0.41237 -0.41200 -0.40142 -0.38669 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03207 0.01410 0.01951 Alpha virt. eigenvalues -- 0.02804 0.03033 0.05134 0.08362 0.11547 Alpha virt. eigenvalues -- 0.13387 0.14619 0.14934 0.17133 0.18198 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32836 0.33001 0.33492 Alpha virt. eigenvalues -- 0.33673 0.34869 0.37523 0.37704 0.37834 Alpha virt. eigenvalues -- 0.40932 0.43205 0.43771 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50572 0.51286 0.52097 0.53703 0.54155 Alpha virt. eigenvalues -- 0.54400 0.55280 0.55281 0.58693 0.61773 Alpha virt. eigenvalues -- 0.61978 0.63114 0.64140 0.65061 0.65092 Alpha virt. eigenvalues -- 0.66704 0.69187 0.74036 0.79895 0.80705 Alpha virt. eigenvalues -- 0.81571 0.84440 0.84530 0.85543 0.85675 Alpha virt. eigenvalues -- 0.85767 0.86035 0.89707 0.95224 0.95323 Alpha virt. eigenvalues -- 0.97359 0.97542 1.05757 1.06515 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25499 1.25844 19.15954 19.51542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290015 -0.043773 -0.002327 0.449393 0.199271 0.198850 2 Al -0.043773 11.290020 0.449385 -0.002327 0.198883 0.199277 3 Br -0.002327 0.449385 6.755243 0.000005 -0.018081 -0.018070 4 Br 0.449393 -0.002327 0.000005 6.755225 -0.018075 -0.018072 5 Cl 0.199271 0.198883 -0.018081 -0.018075 16.883983 -0.050069 6 Cl 0.198850 0.199277 -0.018070 -0.018072 -0.050069 16.884062 7 Cl 0.420061 -0.004529 -0.000003 -0.017296 -0.018399 -0.018407 8 Cl -0.004528 0.420055 -0.017285 -0.000003 -0.018418 -0.018412 7 8 1 Al 0.420061 -0.004528 2 Al -0.004529 0.420055 3 Br -0.000003 -0.017285 4 Br -0.017296 -0.000003 5 Cl -0.018399 -0.018418 6 Cl -0.018407 -0.018412 7 Cl 16.823570 0.000022 8 Cl 0.000022 16.823623 Mulliken atomic charges: 1 1 Al 0.493038 2 Al 0.493010 3 Br -0.148868 4 Br -0.148851 5 Cl -0.159097 6 Cl -0.159158 7 Cl -0.185019 8 Cl -0.185055 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493038 2 Al 0.493010 3 Br -0.148868 4 Br -0.148851 5 Cl -0.159097 6 Cl -0.159158 7 Cl -0.185019 8 Cl -0.185055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.6982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1681 Z= 0.0001 Tot= 0.1681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8715 YY= -114.5105 ZZ= -102.9058 XY= 0.0007 XZ= 0.0075 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4422 YY= -3.0812 ZZ= 8.5235 XY= 0.0007 XZ= 0.0075 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -115.0660 ZZZ= 0.0006 XYY= 0.0027 XXY= -37.8215 XXZ= -0.0010 XZZ= -0.0007 YZZ= -32.7159 YYZ= -0.0003 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.5063 YYYY= -1427.4718 ZZZZ= -521.3268 XXXY= 0.0028 XXXZ= -0.0021 YYYX= 0.0104 YYYZ= 0.0011 ZZZX= -0.0112 ZZZY= 0.0000 XXYY= -767.8017 XXZZ= -572.9160 YYZZ= -330.3931 XXYZ= -0.0023 YYXZ= -0.0263 ZZXY= 0.0003 N-N= 8.259043604220D+02 E-N=-7.235234901023D+03 KE= 2.329923205373D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Jan-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Title Card Required\\0,1\Al,-1.1989556222,0.3179801095,-0.0031788826\Al,1.0431045 035,2.6645800531,-0.003599008\Br,1.8312875463,3.488147256,1.964768109\ Br,-1.9872482293,-0.5047123174,1.9654825025\Cl,1.0981292476,0.36678278 96,0.0059359719\Cl,-1.2539617916,2.6159423113,0.0051461865\Cl,-1.88874 41486,-0.4026016292,-1.8441670583\Cl,1.7328759843,3.3840191171,-1.8450 668309\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162667\RMSD=2.109 e-09\RMSF=2.065e-05\Dipole=-0.0000041,-0.0000961,-0.066146\Quadrupole= 1.3716478,0.9191819,-2.2908297,-5.1866504,0.0017137,-0.000593\PG=C01 [ X(Al2Br2Cl4)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 14:56:59 2013.