Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86447/Gau-13521.inp" -scrdir="/home/scan-user-1/run/86447/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13522. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343785.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Al2Cl4Br2_5_Gen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.40942 -0.06296 1.87424 Cl 0.14374 1.5018 -0.08381 Cl 0.17601 -1.76409 0.0781 Cl 2.72917 -0.19934 -1.87996 Br -2.57324 -0.25348 -1.91461 Br 2.89299 -0.0088 1.9089 Al -1.4539 -0.14637 0.00951 Al 1.77365 -0.11592 -0.01522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0969 estimate D2E/DX2 ! ! R2 R(2,7) 2.2973 estimate D2E/DX2 ! ! R3 R(2,8) 2.2975 estimate D2E/DX2 ! ! R4 R(3,7) 2.2975 estimate D2E/DX2 ! ! R5 R(3,8) 2.2973 estimate D2E/DX2 ! ! R6 R(4,8) 2.097 estimate D2E/DX2 ! ! R7 R(5,7) 2.2286 estimate D2E/DX2 ! ! R8 R(6,8) 2.2286 estimate D2E/DX2 ! ! A1 A(7,2,8) 89.2546 estimate D2E/DX2 ! ! A2 A(7,3,8) 89.2546 estimate D2E/DX2 ! ! A3 A(1,7,2) 108.934 estimate D2E/DX2 ! ! A4 A(1,7,3) 108.9492 estimate D2E/DX2 ! ! A5 A(1,7,5) 122.7389 estimate D2E/DX2 ! ! A6 A(2,7,3) 90.7455 estimate D2E/DX2 ! ! A7 A(2,7,5) 110.4081 estimate D2E/DX2 ! ! A8 A(3,7,5) 110.381 estimate D2E/DX2 ! ! A9 A(2,8,3) 90.7454 estimate D2E/DX2 ! ! A10 A(2,8,4) 108.9492 estimate D2E/DX2 ! ! A11 A(2,8,6) 110.3808 estimate D2E/DX2 ! ! A12 A(3,8,4) 108.9337 estimate D2E/DX2 ! ! A13 A(3,8,6) 110.4081 estimate D2E/DX2 ! ! A14 A(4,8,6) 122.7392 estimate D2E/DX2 ! ! D1 D(8,2,7,1) 110.3526 estimate D2E/DX2 ! ! D2 D(8,2,7,3) 0.0 estimate D2E/DX2 ! ! D3 D(8,2,7,5) -112.1144 estimate D2E/DX2 ! ! D4 D(7,2,8,3) 0.0 estimate D2E/DX2 ! ! D5 D(7,2,8,4) 110.3383 estimate D2E/DX2 ! ! D6 D(7,2,8,6) -112.1391 estimate D2E/DX2 ! ! D7 D(8,3,7,1) -110.3385 estimate D2E/DX2 ! ! D8 D(8,3,7,2) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,7,5) 112.1391 estimate D2E/DX2 ! ! D10 D(7,3,8,2) 0.0 estimate D2E/DX2 ! ! D11 D(7,3,8,4) -110.3526 estimate D2E/DX2 ! ! D12 D(7,3,8,6) 112.1141 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 17 0 -2.409416 -0.062961 1.874239 2 17 0 0.143744 1.501797 -0.083814 3 17 0 0.176009 -1.764091 0.078101 4 17 0 2.729166 -0.199339 -1.879955 5 35 0 -2.573239 -0.253483 -1.914607 6 35 0 2.892989 -0.008804 1.908897 7 13 0 -1.453898 -0.146372 0.009508 8 13 0 1.773653 -0.115922 -0.015220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.577858 0.000000 3 Cl 3.578320 3.270058 0.000000 4 Cl 6.365343 3.578323 3.577854 0.000000 5 Br 3.797169 3.716828 3.716340 5.302795 0.000000 6 Br 5.302795 3.716337 3.716830 3.797175 6.675230 7 Al 2.096949 2.297309 2.297459 4.590305 2.228590 8 Al 4.590308 2.297460 2.297311 2.096950 4.745742 6 7 8 6 Br 0.000000 7 Al 4.745738 0.000000 8 Al 2.228590 3.227789 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6256689 0.2325269 0.1938374 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 8 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.6671362552 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.37D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41510795 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58905-101.58903-101.53479-101.53478 -56.15954 Alpha occ. eigenvalues -- -56.15952 -9.52482 -9.52476 -9.46854 -9.46852 Alpha occ. eigenvalues -- -7.28272 -7.28270 -7.28197 -7.28197 -7.27847 Alpha occ. eigenvalues -- -7.27844 -7.22813 -7.22813 -7.22349 -7.22349 Alpha occ. eigenvalues -- -7.22330 -7.22330 -4.24828 -4.24826 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80151 -2.80148 -2.79977 -2.79976 Alpha occ. eigenvalues -- -0.90815 -0.88551 -0.83494 -0.83305 -0.78602 Alpha occ. eigenvalues -- -0.78486 -0.50875 -0.50699 -0.46186 -0.43215 Alpha occ. eigenvalues -- -0.42851 -0.41128 -0.40726 -0.39967 -0.39085 Alpha occ. eigenvalues -- -0.37294 -0.35459 -0.35166 -0.34805 -0.34567 Alpha occ. eigenvalues -- -0.32962 -0.32357 -0.32350 -0.32130 Alpha virt. eigenvalues -- -0.05789 -0.04148 -0.02837 0.01541 0.02039 Alpha virt. eigenvalues -- 0.03112 0.03456 0.05758 0.08530 0.11541 Alpha virt. eigenvalues -- 0.13468 0.14707 0.15371 0.17065 0.18524 Alpha virt. eigenvalues -- 0.19879 0.27944 0.33024 0.33276 0.33378 Alpha virt. eigenvalues -- 0.33877 0.34928 0.36524 0.37559 0.38053 Alpha virt. eigenvalues -- 0.40752 0.43635 0.43842 0.47499 0.47789 Alpha virt. eigenvalues -- 0.49776 0.52425 0.53266 0.53657 0.53953 Alpha virt. eigenvalues -- 0.54314 0.55458 0.55668 0.58776 0.62062 Alpha virt. eigenvalues -- 0.62257 0.63994 0.64394 0.65383 0.65431 Alpha virt. eigenvalues -- 0.67851 0.69357 0.74820 0.79961 0.80810 Alpha virt. eigenvalues -- 0.82025 0.84646 0.84912 0.85021 0.85734 Alpha virt. eigenvalues -- 0.85919 0.86903 0.90165 0.95217 0.95667 Alpha virt. eigenvalues -- 0.97252 0.98210 1.05331 1.06945 1.09439 Alpha virt. eigenvalues -- 1.14683 1.25674 1.25977 19.35214 19.46233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.831173 -0.019565 -0.019542 -0.000003 -0.017212 -0.000002 2 Cl -0.019565 16.885479 -0.048555 -0.019542 -0.019262 -0.019288 3 Cl -0.019542 -0.048555 16.885478 -0.019565 -0.019288 -0.019261 4 Cl -0.000003 -0.019542 -0.019565 16.831174 -0.000002 -0.017212 5 Br -0.017212 -0.019262 -0.019288 -0.000002 6.718289 -0.000004 6 Br -0.000002 -0.019288 -0.019261 -0.017212 -0.000004 6.718288 7 Al 0.419745 0.200137 0.200070 -0.004542 0.462763 -0.000841 8 Al -0.004542 0.200070 0.200137 0.419744 -0.000841 0.462763 7 8 1 Cl 0.419745 -0.004542 2 Cl 0.200137 0.200070 3 Cl 0.200070 0.200137 4 Cl -0.004542 0.419744 5 Br 0.462763 -0.000841 6 Br -0.000841 0.462763 7 Al 11.293204 -0.044503 8 Al -0.044503 11.293204 Mulliken charges: 1 1 Cl -0.190051 2 Cl -0.159474 3 Cl -0.159474 4 Cl -0.190052 5 Br -0.124443 6 Br -0.124443 7 Al 0.473967 8 Al 0.473969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.190051 2 Cl -0.159474 3 Cl -0.159474 4 Cl -0.190052 5 Br -0.124443 6 Br -0.124443 7 Al 0.473967 8 Al 0.473969 Electronic spatial extent (au): = 2617.1020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6722 YY= -102.9063 ZZ= -114.1648 XY= -0.0967 XZ= 0.6154 YZ= -0.5565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7577 YY= 8.0081 ZZ= -3.2504 XY= -0.0967 XZ= 0.6154 YZ= -0.5565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.4794 YYY= 40.4875 ZZZ= 0.9783 XYY= -16.4269 XXY= 15.1391 XXZ= 0.5273 XZZ= -18.2557 YZZ= 14.9755 YYZ= 0.4399 XYZ= -0.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3024.2756 YYYY= -538.2594 ZZZZ= -1337.8296 XXXY= -11.1052 XXXZ= -105.4849 YYYX= -10.5981 YYYZ= -22.8265 ZZZX= -102.1452 ZZZY= -20.2027 XXYY= -565.1449 XXZZ= -741.1660 YYZZ= -321.1276 XXYZ= -9.2803 YYXZ= -37.7349 ZZXY= -3.0746 N-N= 8.276671362552D+02 E-N=-7.238997957294D+03 KE= 2.330000219590D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000410266 -0.000026037 -0.000571797 2 17 0.000003891 -0.000339983 0.000011493 3 17 -0.000003673 0.000339975 -0.000011452 4 17 0.000410168 0.000026122 0.000572355 5 35 -0.007023165 -0.000615524 -0.010924319 6 35 0.007023274 0.000615494 0.010924309 7 13 0.005727972 0.000619350 0.011545575 8 13 -0.005728202 -0.000619397 -0.011546165 ------------------------------------------------------------------- Cartesian Forces: Max 0.011546165 RMS 0.005292753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012990829 RMS 0.003224653 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 --- 0.00230 0.10118 0.12739 0.12739 0.13572 Eigenvalues --- 0.13572 0.13721 0.13721 0.14755 0.14760 Eigenvalues --- 0.14925 0.15717 0.16165 0.16731 0.18106 Eigenvalues --- 0.25000 0.25495 0.25495 RFO step: Lambda=-2.66395619D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02568084 RMS(Int)= 0.00005785 Iteration 2 RMS(Cart)= 0.00010509 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96266 -0.00032 0.00000 -0.00126 -0.00126 3.96140 R2 4.34129 0.00048 0.00000 0.00320 0.00320 4.34448 R3 4.34157 0.00048 0.00000 0.00317 0.00317 4.34474 R4 4.34157 0.00048 0.00000 0.00317 0.00317 4.34474 R5 4.34129 0.00048 0.00000 0.00320 0.00320 4.34448 R6 3.96266 -0.00033 0.00000 -0.00126 -0.00126 3.96140 R7 4.21143 0.01299 0.00000 0.09988 0.09988 4.31131 R8 4.21142 0.01299 0.00000 0.09988 0.09988 4.31131 A1 1.55779 0.00142 0.00000 0.00521 0.00521 1.56299 A2 1.55779 0.00142 0.00000 0.00521 0.00521 1.56299 A3 1.90126 0.00065 0.00000 0.00295 0.00295 1.90421 A4 1.90152 0.00066 0.00000 0.00301 0.00301 1.90454 A5 2.14220 -0.00121 0.00000 -0.00590 -0.00590 2.13629 A6 1.58381 -0.00142 0.00000 -0.00521 -0.00521 1.57860 A7 1.92698 0.00064 0.00000 0.00273 0.00273 1.92972 A8 1.92651 0.00065 0.00000 0.00282 0.00283 1.92934 A9 1.58381 -0.00142 0.00000 -0.00521 -0.00521 1.57860 A10 1.90152 0.00066 0.00000 0.00301 0.00301 1.90454 A11 1.92651 0.00065 0.00000 0.00282 0.00283 1.92933 A12 1.90125 0.00065 0.00000 0.00295 0.00295 1.90420 A13 1.92699 0.00064 0.00000 0.00273 0.00273 1.92972 A14 2.14220 -0.00121 0.00000 -0.00590 -0.00591 2.13630 D1 1.92602 0.00027 0.00000 0.00169 0.00169 1.92771 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95676 -0.00023 0.00000 -0.00138 -0.00137 -1.95814 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92577 0.00026 0.00000 0.00164 0.00163 1.92740 D6 -1.95720 -0.00022 0.00000 -0.00129 -0.00129 -1.95849 D7 -1.92577 -0.00026 0.00000 -0.00164 -0.00163 -1.92740 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95720 0.00022 0.00000 0.00129 0.00129 1.95849 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.92602 -0.00027 0.00000 -0.00169 -0.00169 -1.92771 D12 1.95676 0.00023 0.00000 0.00138 0.00138 1.95814 Item Value Threshold Converged? Maximum Force 0.012991 0.000450 NO RMS Force 0.003225 0.000300 NO Maximum Displacement 0.082104 0.001800 NO RMS Displacement 0.025722 0.001200 NO Predicted change in Energy=-1.358954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.414623 -0.062770 1.878617 2 17 0 0.143733 1.498787 -0.083679 3 17 0 0.176020 -1.761081 0.077966 4 17 0 2.734373 -0.199528 -1.884331 5 35 0 -2.616686 -0.255568 -1.948488 6 35 0 2.936437 -0.006721 1.942777 7 13 0 -1.459292 -0.146227 0.014541 8 13 0 1.779046 -0.116066 -0.020254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.582492 0.000000 3 Cl 3.583020 3.264033 0.000000 4 Cl 6.378921 3.583021 3.582489 0.000000 5 Br 3.837282 3.764995 3.764610 5.351737 0.000000 6 Br 5.351738 3.764608 3.764997 3.837286 6.785355 7 Al 2.096282 2.299002 2.299135 4.603845 2.281447 8 Al 4.603847 2.299136 2.299002 2.096282 4.802084 6 7 8 6 Br 0.000000 7 Al 4.802081 0.000000 8 Al 2.281447 3.238666 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6216268 0.2267027 0.1893020 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3887726394 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 -0.000004 -0.000101 Rot= 1.000000 -0.000003 0.000169 -0.000007 Ang= -0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41620666 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000322860 -0.000046216 -0.000957268 2 17 0.000008748 -0.000618491 0.000025281 3 17 -0.000008629 0.000618484 -0.000025245 4 17 0.000322891 0.000046269 0.000957460 5 35 0.000790089 0.000096879 0.001846247 6 35 -0.000790003 -0.000096926 -0.001846266 7 13 -0.000680695 -0.000031636 -0.000292810 8 13 0.000680459 0.000031637 0.000292601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846266 RMS 0.000707004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992260 RMS 0.000683396 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-1.36D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2702D-01 Trust test= 8.08D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10046 0.12739 0.13515 0.13516 Eigenvalues --- 0.13663 0.13663 0.14449 0.14757 0.14840 Eigenvalues --- 0.14917 0.15725 0.16714 0.16759 0.18114 Eigenvalues --- 0.24761 0.25495 0.25544 RFO step: Lambda=-4.35076895D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13101. Iteration 1 RMS(Cart)= 0.00597632 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96140 -0.00071 0.00017 -0.00259 -0.00243 3.95897 R2 4.34448 -0.00014 -0.00042 -0.00038 -0.00080 4.34369 R3 4.34474 -0.00015 -0.00041 -0.00042 -0.00084 4.34390 R4 4.34474 -0.00015 -0.00041 -0.00042 -0.00083 4.34390 R5 4.34448 -0.00014 -0.00042 -0.00038 -0.00080 4.34369 R6 3.96140 -0.00071 0.00017 -0.00259 -0.00243 3.95897 R7 4.31131 -0.00199 -0.01309 0.00004 -0.01304 4.29827 R8 4.31131 -0.00199 -0.01309 0.00005 -0.01304 4.29827 A1 1.56299 0.00058 -0.00068 0.00236 0.00168 1.56468 A2 1.56299 0.00058 -0.00068 0.00236 0.00168 1.56468 A3 1.90421 0.00070 -0.00039 0.00452 0.00413 1.90834 A4 1.90454 0.00070 -0.00039 0.00456 0.00416 1.90869 A5 2.13629 -0.00097 0.00077 -0.00534 -0.00457 2.13173 A6 1.57860 -0.00058 0.00068 -0.00236 -0.00168 1.57692 A7 1.92972 0.00015 -0.00036 -0.00018 -0.00054 1.92918 A8 1.92934 0.00016 -0.00037 -0.00011 -0.00049 1.92885 A9 1.57860 -0.00058 0.00068 -0.00236 -0.00168 1.57692 A10 1.90454 0.00070 -0.00039 0.00456 0.00416 1.90869 A11 1.92933 0.00016 -0.00037 -0.00011 -0.00049 1.92885 A12 1.90420 0.00070 -0.00039 0.00452 0.00414 1.90834 A13 1.92972 0.00015 -0.00036 -0.00018 -0.00054 1.92918 A14 2.13630 -0.00097 0.00077 -0.00534 -0.00457 2.13173 D1 1.92771 0.00063 -0.00022 0.00460 0.00438 1.93209 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95814 0.00004 0.00018 0.00112 0.00130 -1.95684 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92740 0.00062 -0.00021 0.00457 0.00436 1.93176 D6 -1.95849 0.00005 0.00017 0.00117 0.00134 -1.95715 D7 -1.92740 -0.00062 0.00021 -0.00457 -0.00436 -1.93176 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95849 -0.00005 -0.00017 -0.00117 -0.00134 1.95715 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.92771 -0.00063 0.00022 -0.00460 -0.00438 -1.93209 D12 1.95814 -0.00004 -0.00018 -0.00112 -0.00130 1.95684 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.016221 0.001800 NO RMS Displacement 0.005972 0.001200 NO Predicted change in Energy=-4.338836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.423206 -0.062992 1.875698 2 17 0 0.143735 1.497120 -0.083609 3 17 0 0.176018 -1.759413 0.077896 4 17 0 2.742957 -0.199305 -1.881412 5 35 0 -2.614629 -0.255104 -1.939917 6 35 0 2.934380 -0.007186 1.934205 7 13 0 -1.460333 -0.146147 0.016940 8 13 0 1.780087 -0.116147 -0.022653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.586366 0.000000 3 Cl 3.586907 3.260695 0.000000 4 Cl 6.389343 3.586908 3.586363 0.000000 5 Br 3.825240 3.758289 3.757955 5.358196 0.000000 6 Br 5.358197 3.757953 3.758290 3.825243 6.772133 7 Al 2.094998 2.298580 2.298693 4.612398 2.274546 8 Al 4.612400 2.298694 2.298580 2.094998 4.796742 6 7 8 6 Br 0.000000 7 Al 4.796741 0.000000 8 Al 2.274546 3.240801 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6227727 0.2270925 0.1896259 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.5588699613 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000011 0.000009 0.000168 Rot= 1.000000 0.000002 -0.000280 0.000015 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626632 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000294237 -0.000022306 -0.000467822 2 17 0.000006896 -0.000355657 0.000012332 3 17 -0.000006817 0.000355653 -0.000012306 4 17 0.000294289 0.000022341 0.000467905 5 35 -0.000108815 0.000006068 0.000218124 6 35 0.000108877 -0.000006100 -0.000218136 7 13 0.000168741 0.000023167 0.000600655 8 13 -0.000168933 -0.000023167 -0.000600752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600752 RMS 0.000271113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673550 RMS 0.000312624 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.97D-05 DEPred=-4.34D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 7.1815D-01 7.1049D-02 Trust test= 1.38D+00 RLast= 2.37D-02 DXMaxT set to 4.27D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.07524 0.12739 0.13250 0.13515 Eigenvalues --- 0.13515 0.13636 0.13637 0.14741 0.14758 Eigenvalues --- 0.14913 0.15728 0.16598 0.16757 0.18113 Eigenvalues --- 0.22067 0.25495 0.25644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02879277D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44384 -0.44384 Iteration 1 RMS(Cart)= 0.00645654 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95897 -0.00028 -0.00108 -0.00110 -0.00218 3.95680 R2 4.34369 -0.00004 -0.00035 -0.00015 -0.00050 4.34318 R3 4.34390 -0.00005 -0.00037 -0.00021 -0.00058 4.34332 R4 4.34390 -0.00005 -0.00037 -0.00021 -0.00058 4.34332 R5 4.34369 -0.00004 -0.00035 -0.00015 -0.00050 4.34318 R6 3.95897 -0.00028 -0.00108 -0.00110 -0.00218 3.95680 R7 4.29827 -0.00013 -0.00579 0.00315 -0.00264 4.29563 R8 4.29827 -0.00013 -0.00579 0.00315 -0.00264 4.29563 A1 1.56468 0.00041 0.00075 0.00169 0.00243 1.56711 A2 1.56468 0.00041 0.00075 0.00169 0.00243 1.56711 A3 1.90834 0.00045 0.00184 0.00354 0.00537 1.91372 A4 1.90869 0.00046 0.00185 0.00355 0.00540 1.91409 A5 2.13173 -0.00067 -0.00203 -0.00444 -0.00646 2.12526 A6 1.57692 -0.00041 -0.00075 -0.00169 -0.00243 1.57448 A7 1.92918 0.00014 -0.00024 -0.00003 -0.00027 1.92891 A8 1.92885 0.00014 -0.00022 0.00002 -0.00019 1.92866 A9 1.57692 -0.00041 -0.00075 -0.00169 -0.00243 1.57448 A10 1.90869 0.00046 0.00185 0.00355 0.00540 1.91409 A11 1.92885 0.00014 -0.00022 0.00002 -0.00019 1.92866 A12 1.90834 0.00045 0.00184 0.00354 0.00538 1.91372 A13 1.92918 0.00014 -0.00024 -0.00003 -0.00027 1.92891 A14 2.13173 -0.00067 -0.00203 -0.00444 -0.00646 2.12526 D1 1.93209 0.00039 0.00195 0.00365 0.00560 1.93769 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95684 -0.00001 0.00058 0.00067 0.00124 -1.95560 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93176 0.00039 0.00194 0.00364 0.00558 1.93734 D6 -1.95715 0.00000 0.00060 0.00071 0.00131 -1.95584 D7 -1.93176 -0.00039 -0.00194 -0.00364 -0.00558 -1.93734 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95715 0.00000 -0.00060 -0.00071 -0.00131 1.95584 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93209 -0.00039 -0.00195 -0.00366 -0.00560 -1.93769 D12 1.95684 0.00001 -0.00057 -0.00067 -0.00124 1.95560 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.021167 0.001800 NO RMS Displacement 0.006448 0.001200 NO Predicted change in Energy=-1.661594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.434407 -0.063233 1.872957 2 17 0 0.143747 1.494944 -0.083523 3 17 0 0.176006 -1.757238 0.077811 4 17 0 2.754158 -0.199062 -1.878670 5 35 0 -2.617772 -0.254817 -1.933995 6 35 0 2.937523 -0.007475 1.928282 7 13 0 -1.462069 -0.146029 0.020419 8 13 0 1.781822 -0.116265 -0.026132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.592020 0.000000 3 Cl 3.592556 3.256342 0.000000 4 Cl 6.404246 3.592556 3.592019 0.000000 5 Br 3.816177 3.756580 3.756304 5.372504 0.000000 6 Br 5.372505 3.756304 3.756580 3.816178 6.770499 7 Al 2.093847 2.298313 2.298386 4.624492 2.273151 8 Al 4.624493 2.298386 2.298313 2.093846 4.797453 6 7 8 6 Br 0.000000 7 Al 4.797453 0.000000 8 Al 2.273151 3.244361 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6235527 0.2268076 0.1894288 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2909987575 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 0.000010 0.000189 Rot= 1.000000 0.000002 -0.000314 0.000017 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628780 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000176743 -0.000001471 -0.000054959 2 17 0.000004056 -0.000104443 0.000000173 3 17 -0.000004027 0.000104443 -0.000000164 4 17 0.000176795 0.000001485 0.000054938 5 35 -0.000250958 -0.000018777 -0.000234287 6 35 0.000250985 0.000018762 0.000234281 7 13 0.000347096 0.000018580 0.000408787 8 13 -0.000347204 -0.000018579 -0.000408770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408787 RMS 0.000193946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331689 RMS 0.000139533 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-05 DEPred=-1.66D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 7.1815D-01 5.8455D-02 Trust test= 1.29D+00 RLast= 1.95D-02 DXMaxT set to 4.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05227 0.12739 0.12846 0.13511 Eigenvalues --- 0.13511 0.13600 0.13600 0.14747 0.14757 Eigenvalues --- 0.14905 0.15187 0.15733 0.16755 0.18111 Eigenvalues --- 0.21424 0.25495 0.25931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.27410454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88793 -1.28589 0.39796 Iteration 1 RMS(Cart)= 0.00386596 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95680 0.00003 -0.00097 0.00053 -0.00043 3.95636 R2 4.34318 -0.00001 -0.00013 -0.00011 -0.00024 4.34294 R3 4.34332 -0.00001 -0.00018 -0.00014 -0.00032 4.34300 R4 4.34332 -0.00001 -0.00018 -0.00014 -0.00032 4.34300 R5 4.34318 -0.00001 -0.00013 -0.00011 -0.00024 4.34294 R6 3.95680 0.00003 -0.00097 0.00053 -0.00043 3.95636 R7 4.29563 0.00033 0.00285 -0.00003 0.00282 4.29845 R8 4.29563 0.00033 0.00285 -0.00003 0.00282 4.29845 A1 1.56711 0.00013 0.00149 -0.00024 0.00125 1.56836 A2 1.56711 0.00013 0.00149 -0.00024 0.00125 1.56836 A3 1.91372 0.00017 0.00313 0.00010 0.00323 1.91694 A4 1.91409 0.00017 0.00314 0.00009 0.00323 1.91732 A5 2.12526 -0.00028 -0.00392 -0.00032 -0.00424 2.12103 A6 1.57448 -0.00013 -0.00149 0.00024 -0.00125 1.57323 A7 1.92891 0.00006 -0.00002 0.00002 0.00000 1.92891 A8 1.92866 0.00006 0.00002 0.00003 0.00005 1.92871 A9 1.57448 -0.00013 -0.00149 0.00024 -0.00125 1.57323 A10 1.91409 0.00017 0.00314 0.00009 0.00323 1.91732 A11 1.92866 0.00006 0.00002 0.00003 0.00005 1.92871 A12 1.91372 0.00017 0.00313 0.00010 0.00323 1.91694 A13 1.92891 0.00006 -0.00002 0.00002 0.00000 1.92891 A14 2.12526 -0.00028 -0.00392 -0.00032 -0.00424 2.12103 D1 1.93769 0.00015 0.00323 0.00020 0.00343 1.94113 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95560 -0.00003 0.00059 -0.00013 0.00045 -1.95515 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93734 0.00015 0.00322 0.00021 0.00344 1.94078 D6 -1.95584 -0.00002 0.00062 -0.00013 0.00050 -1.95534 D7 -1.93734 -0.00015 -0.00322 -0.00021 -0.00343 -1.94078 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95584 0.00002 -0.00063 0.00013 -0.00050 1.95534 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93769 -0.00015 -0.00323 -0.00020 -0.00343 -1.94113 D12 1.95560 0.00003 -0.00058 0.00013 -0.00045 1.95515 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.012834 0.001800 NO RMS Displacement 0.003864 0.001200 NO Predicted change in Energy=-4.142700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.441198 -0.063366 1.871733 2 17 0 0.143764 1.493824 -0.083493 3 17 0 0.175988 -1.756118 0.077780 4 17 0 2.760950 -0.198928 -1.877446 5 35 0 -2.621350 -0.254738 -1.931994 6 35 0 2.941102 -0.007556 1.926281 7 13 0 -1.462952 -0.145955 0.022558 8 13 0 1.782704 -0.116338 -0.028271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595800 0.000000 3 Cl 3.596295 3.254100 0.000000 4 Cl 6.413818 3.596295 3.595800 0.000000 5 Br 3.812797 3.757696 3.757450 5.382865 0.000000 6 Br 5.382865 3.757450 3.757696 3.812797 6.774087 7 Al 2.093618 2.298186 2.298216 4.631864 2.274641 8 Al 4.631865 2.298216 2.298186 2.093617 4.799897 6 7 8 6 Br 0.000000 7 Al 4.799897 0.000000 8 Al 2.274641 3.246190 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237449 0.2264050 0.1891295 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9629457075 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 0.000005 0.000104 Rot= 1.000000 0.000001 -0.000173 0.000009 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629239 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031196 0.000004617 0.000042265 2 17 0.000001081 -0.000000480 -0.000004457 3 17 -0.000001077 0.000000481 0.000004455 4 17 0.000031213 -0.000004614 -0.000042287 5 35 -0.000010117 -0.000004427 0.000013892 6 35 0.000010121 0.000004424 -0.000013894 7 13 0.000080802 -0.000004177 -0.000050150 8 13 -0.000080828 0.000004177 0.000050176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080828 RMS 0.000031863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050370 RMS 0.000018232 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.58D-06 DEPred=-4.14D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 7.1815D-01 3.6553D-02 Trust test= 1.11D+00 RLast= 1.22D-02 DXMaxT set to 4.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05047 0.12501 0.12739 0.13512 Eigenvalues --- 0.13512 0.13582 0.13582 0.14359 0.14758 Eigenvalues --- 0.14833 0.14899 0.15735 0.16750 0.18109 Eigenvalues --- 0.22049 0.25495 0.25776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.52323444D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71759 -1.35223 0.92512 -0.29049 Iteration 1 RMS(Cart)= 0.00016899 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95636 0.00005 0.00037 -0.00005 0.00032 3.95668 R2 4.34294 -0.00001 -0.00008 -0.00007 -0.00015 4.34279 R3 4.34300 -0.00002 -0.00010 -0.00008 -0.00018 4.34282 R4 4.34300 -0.00002 -0.00010 -0.00008 -0.00018 4.34282 R5 4.34294 -0.00001 -0.00008 -0.00007 -0.00015 4.34279 R6 3.95636 0.00005 0.00037 -0.00005 0.00032 3.95668 R7 4.29845 0.00000 -0.00009 0.00001 -0.00009 4.29836 R8 4.29845 0.00000 -0.00009 0.00001 -0.00009 4.29836 A1 1.56836 -0.00003 -0.00016 -0.00004 -0.00020 1.56816 A2 1.56836 -0.00003 -0.00016 -0.00004 -0.00020 1.56816 A3 1.91694 0.00000 0.00011 -0.00002 0.00008 1.91703 A4 1.91732 0.00000 0.00010 -0.00002 0.00007 1.91739 A5 2.12103 -0.00002 -0.00027 -0.00006 -0.00033 2.12070 A6 1.57323 0.00003 0.00016 0.00004 0.00020 1.57343 A7 1.92891 0.00000 0.00001 0.00004 0.00005 1.92897 A8 1.92871 0.00000 0.00002 0.00005 0.00007 1.92878 A9 1.57323 0.00003 0.00016 0.00004 0.00020 1.57343 A10 1.91732 0.00000 0.00010 -0.00002 0.00007 1.91739 A11 1.92871 0.00000 0.00002 0.00005 0.00007 1.92878 A12 1.91694 0.00000 0.00011 -0.00002 0.00008 1.91703 A13 1.92891 0.00000 0.00001 0.00004 0.00005 1.92897 A14 2.12103 -0.00002 -0.00027 -0.00006 -0.00033 2.12070 D1 1.94113 0.00001 0.00018 -0.00001 0.00017 1.94129 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95515 -0.00002 -0.00009 -0.00008 -0.00016 -1.95531 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94078 0.00001 0.00019 -0.00001 0.00018 1.94096 D6 -1.95534 -0.00001 -0.00008 -0.00007 -0.00015 -1.95549 D7 -1.94078 -0.00001 -0.00019 0.00001 -0.00018 -1.94096 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95534 0.00001 0.00008 0.00007 0.00015 1.95549 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94113 -0.00001 -0.00018 0.00001 -0.00017 -1.94129 D12 1.95515 0.00002 0.00009 0.00008 0.00016 1.95531 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.597545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0936 -DE/DX = 0.0001 ! ! R2 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R3 R(2,8) 2.2982 -DE/DX = 0.0 ! ! R4 R(3,7) 2.2982 -DE/DX = 0.0 ! ! R5 R(3,8) 2.2982 -DE/DX = 0.0 ! ! R6 R(4,8) 2.0936 -DE/DX = 0.0001 ! ! R7 R(5,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(7,2,8) 89.8605 -DE/DX = 0.0 ! ! A2 A(7,3,8) 89.8605 -DE/DX = 0.0 ! ! A3 A(1,7,2) 109.8329 -DE/DX = 0.0 ! ! A4 A(1,7,3) 109.8543 -DE/DX = 0.0 ! ! A5 A(1,7,5) 121.5259 -DE/DX = 0.0 ! ! A6 A(2,7,3) 90.1395 -DE/DX = 0.0 ! ! A7 A(2,7,5) 110.5186 -DE/DX = 0.0 ! ! A8 A(3,7,5) 110.5067 -DE/DX = 0.0 ! ! A9 A(2,8,3) 90.1395 -DE/DX = 0.0 ! ! A10 A(2,8,4) 109.8543 -DE/DX = 0.0 ! ! A11 A(2,8,6) 110.5067 -DE/DX = 0.0 ! ! A12 A(3,8,4) 109.8328 -DE/DX = 0.0 ! ! A13 A(3,8,6) 110.5186 -DE/DX = 0.0 ! ! A14 A(4,8,6) 121.526 -DE/DX = 0.0 ! ! D1 D(8,2,7,1) 111.2183 -DE/DX = 0.0 ! ! D2 D(8,2,7,3) 0.0 -DE/DX = 0.0 ! ! D3 D(8,2,7,5) -112.0218 -DE/DX = 0.0 ! ! D4 D(7,2,8,3) 0.0 -DE/DX = 0.0 ! ! D5 D(7,2,8,4) 111.1984 -DE/DX = 0.0 ! ! D6 D(7,2,8,6) -112.0328 -DE/DX = 0.0 ! ! D7 D(8,3,7,1) -111.1984 -DE/DX = 0.0 ! ! D8 D(8,3,7,2) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,7,5) 112.0328 -DE/DX = 0.0 ! ! D10 D(7,3,8,2) 0.0 -DE/DX = 0.0 ! ! D11 D(7,3,8,4) -111.2183 -DE/DX = 0.0 ! ! D12 D(7,3,8,6) 112.0218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.441198 -0.063366 1.871733 2 17 0 0.143764 1.493824 -0.083493 3 17 0 0.175988 -1.756118 0.077780 4 17 0 2.760950 -0.198928 -1.877446 5 35 0 -2.621350 -0.254738 -1.931994 6 35 0 2.941102 -0.007556 1.926281 7 13 0 -1.462952 -0.145955 0.022558 8 13 0 1.782704 -0.116338 -0.028271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595800 0.000000 3 Cl 3.596295 3.254100 0.000000 4 Cl 6.413818 3.596295 3.595800 0.000000 5 Br 3.812797 3.757696 3.757450 5.382865 0.000000 6 Br 5.382865 3.757450 3.757696 3.812797 6.774087 7 Al 2.093618 2.298186 2.298216 4.631864 2.274641 8 Al 4.631865 2.298216 2.298186 2.093617 4.799897 6 7 8 6 Br 0.000000 7 Al 4.799897 0.000000 8 Al 2.274641 3.246190 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237449 0.2264050 0.1891295 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59177-101.59175-101.53724-101.53723 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52750 -9.52744 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28459 -7.28458 -7.28116 Alpha occ. eigenvalues -- -7.28113 -7.23063 -7.23063 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22574 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80528 -2.80449 -2.80446 -2.80278 -2.80277 Alpha occ. eigenvalues -- -0.91061 -0.88770 -0.83731 -0.83557 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50839 -0.46389 -0.43348 Alpha occ. eigenvalues -- -0.42999 -0.41227 -0.40893 -0.40136 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04765 -0.03209 0.01402 0.01982 Alpha virt. eigenvalues -- 0.02802 0.03048 0.05057 0.08433 0.11549 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15187 0.16966 0.18326 Alpha virt. eigenvalues -- 0.19610 0.27905 0.32941 0.33022 0.33246 Alpha virt. eigenvalues -- 0.33677 0.35199 0.37258 0.37427 0.37835 Alpha virt. eigenvalues -- 0.41238 0.43368 0.44137 0.47420 0.47870 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53262 0.53315 0.53587 Alpha virt. eigenvalues -- 0.54349 0.55210 0.55376 0.58847 0.61787 Alpha virt. eigenvalues -- 0.61934 0.63479 0.63955 0.64564 0.64670 Alpha virt. eigenvalues -- 0.67056 0.68879 0.74329 0.79842 0.80544 Alpha virt. eigenvalues -- 0.81859 0.84461 0.84681 0.84805 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86736 0.89816 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96902 0.97998 1.05160 1.06559 1.09202 Alpha virt. eigenvalues -- 1.14465 1.25532 1.25854 19.29800 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.822883 -0.018531 -0.018509 -0.000003 -0.017303 0.000002 2 Cl -0.018531 16.884070 -0.050084 -0.018509 -0.018000 -0.018014 3 Cl -0.018509 -0.050084 16.884070 -0.018531 -0.018014 -0.018000 4 Cl -0.000003 -0.018509 -0.018531 16.822883 0.000002 -0.017303 5 Br -0.017303 -0.018000 -0.018014 0.000002 6.756470 -0.000003 6 Br 0.000002 -0.018014 -0.018000 -0.017303 -0.000003 6.756470 7 Al 0.419928 0.199161 0.199149 -0.004637 0.448333 -0.001678 8 Al -0.004637 0.199149 0.199161 0.419929 -0.001678 0.448333 7 8 1 Cl 0.419928 -0.004637 2 Cl 0.199161 0.199149 3 Cl 0.199149 0.199161 4 Cl -0.004637 0.419929 5 Br 0.448333 -0.001678 6 Br -0.001678 0.448333 7 Al 11.290910 -0.044050 8 Al -0.044050 11.290910 Mulliken charges: 1 1 Cl -0.183832 2 Cl -0.159242 3 Cl -0.159242 4 Cl -0.183832 5 Br -0.149808 6 Br -0.149808 7 Al 0.492883 8 Al 0.492883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183832 2 Cl -0.159242 3 Cl -0.159242 4 Cl -0.183832 5 Br -0.149808 6 Br -0.149808 7 Al 0.492883 8 Al 0.492883 Electronic spatial extent (au): = 2653.3815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8652 YY= -102.9415 ZZ= -114.6229 XY= -0.1643 XZ= -0.5489 YZ= -0.5893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3887 YY= 8.5351 ZZ= -3.1464 XY= -0.1643 XZ= -0.5489 YZ= -0.5893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.0518 YYY= 40.5013 ZZZ= 0.9822 XYY= -16.4148 XXY= 15.2740 XXZ= 0.1583 XZZ= -18.3223 YZZ= 15.0358 YYZ= 0.4486 XYZ= -0.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3120.8011 YYYY= -534.6141 ZZZZ= -1353.1185 XXXY= -12.4877 XXXZ= -124.2026 YYYX= -11.5941 YYYZ= -23.3708 ZZZX= -116.0113 ZZZY= -20.8210 XXYY= -578.8244 XXZZ= -759.7414 YYZZ= -322.9069 XXYZ= -9.5815 YYXZ= -41.6164 ZZXY= -3.5382 N-N= 8.239629457075D+02 E-N=-7.231355585279D+03 KE= 2.329924705125D+03 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Al2C l4Br2_5_Gen\\0,1\Cl,-2.4411977849,-0.0633660692,1.8717332055\Cl,0.1437 640509,1.4938239637,-0.0834926688\Cl,0.1759880092,-1.7561177219,0.0777 799029\Cl,2.760949722,-0.1989280387,-1.8774459743\Br,-2.6213498835,-0. 2547376472,-1.9319940477\Br,2.9411017607,-0.0075557314,1.9262813746\Al ,-1.4629522333,-0.1459553781,0.022557925\Al,1.782704359,-0.1163383773, -0.0282707172\\Version=ES64L-G09RevD.01\HF=-2352.4162924\RMSD=5.925e-0 9\RMSF=3.186e-05\Dipole=0.0000005,0.,-0.0000002\Quadrupole=-4.0063453, 6.3456098,-2.3392646,-0.12214,-0.4081039,-0.4380969\PG=C01 [X(Al2Br2Cl 4)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 3 minutes 37.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:25:18 2014.