Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105494/Gau-821.inp" -scrdir="/home/scan-user-1/run/105494/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 822. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774238.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Al2Cl4Br2_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73337 0. Al 0. 1.73337 0. Cl 1.82884 -2.75223 0. Cl -1.82884 -2.75223 0. Cl 1.82884 2.75223 0. Cl -1.82884 2.75223 0. Br 0. 0. 1.78665 Br 0. 0. -1.78665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 estimate D2E/DX2 ! ! R2 R(1,4) 2.0935 estimate D2E/DX2 ! ! R3 R(1,7) 2.4893 estimate D2E/DX2 ! ! R4 R(1,8) 2.4893 estimate D2E/DX2 ! ! R5 R(2,5) 2.0935 estimate D2E/DX2 ! ! R6 R(2,6) 2.0935 estimate D2E/DX2 ! ! R7 R(2,7) 2.4893 estimate D2E/DX2 ! ! R8 R(2,8) 2.4893 estimate D2E/DX2 ! ! A1 A(3,1,4) 121.7549 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.8091 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8091 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.8091 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.8091 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7343 estimate D2E/DX2 ! ! A7 A(5,2,6) 121.7549 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.8091 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.8091 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.8091 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.8091 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7343 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2657 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2657 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.7941 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -111.7941 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.7941 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 111.7941 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -111.7941 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.7941 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 111.7941 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.7941 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 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 0.000000 -1.733369 0.000000 2 13 0 0.000000 1.733369 0.000000 3 17 0 1.828844 -2.752234 0.000000 4 17 0 -1.828844 -2.752234 0.000000 5 17 0 1.828844 2.752234 0.000000 6 17 0 -1.828844 2.752234 0.000000 7 35 0 0.000000 0.000000 1.786647 8 35 0 0.000000 0.000000 -1.786647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466739 0.000000 3 Cl 2.093503 4.844100 0.000000 4 Cl 2.093503 4.844100 3.657688 0.000000 5 Cl 4.844100 2.093503 5.504468 6.608922 0.000000 6 Cl 4.844100 2.093503 6.608922 5.504468 3.657688 7 Br 2.489313 2.489313 3.756537 3.756537 3.756537 8 Br 2.489313 2.489313 3.756537 3.756537 3.756537 6 7 8 6 Cl 0.000000 7 Br 3.756537 0.000000 8 Br 3.756537 3.573294 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733369 0.000000 0.000000 2 13 0 -1.733369 0.000000 0.000000 3 17 0 2.752234 1.828844 0.000000 4 17 0 2.752234 -1.828844 0.000000 5 17 0 -2.752234 1.828844 0.000000 6 17 0 -2.752234 -1.828844 0.000000 7 35 0 0.000000 0.000000 1.786647 8 35 0 0.000000 0.000000 -1.786647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201145 0.2991293 0.2928894 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 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 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0277934776 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632551 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24816 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84200 -0.83146 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06247 -0.03017 0.01473 0.01663 Alpha virt. eigenvalues -- 0.02758 0.02920 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14952 0.16250 0.17930 0.18187 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41251 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48469 0.50128 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59708 0.60595 0.61069 Alpha virt. eigenvalues -- 0.61895 0.62565 0.62891 0.64003 0.67433 Alpha virt. eigenvalues -- 0.68134 0.68425 0.79570 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90277 0.91713 0.92673 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98985 1.01983 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27164 1.27694 19.05621 19.81314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303474 -0.036929 0.412305 0.412305 -0.004220 -0.004220 2 Al -0.036929 11.303474 -0.004220 -0.004220 0.412305 0.412305 3 Cl 0.412305 -0.004220 16.828163 -0.017301 0.000047 -0.000001 4 Cl 0.412305 -0.004220 -0.017301 16.828163 -0.000001 0.000047 5 Cl -0.004220 0.412305 0.000047 -0.000001 16.828163 -0.017301 6 Cl -0.004220 0.412305 -0.000001 0.000047 -0.017301 16.828163 7 Br 0.213346 0.213346 -0.017819 -0.017819 -0.017819 -0.017819 8 Br 0.213346 0.213346 -0.017819 -0.017819 -0.017819 -0.017819 7 8 1 Al 0.213346 0.213346 2 Al 0.213346 0.213346 3 Cl -0.017819 -0.017819 4 Cl -0.017819 -0.017819 5 Cl -0.017819 -0.017819 6 Cl -0.017819 -0.017819 7 Br 6.815783 -0.047313 8 Br -0.047313 6.815783 Mulliken charges: 1 1 Al 0.490593 2 Al 0.490593 3 Cl -0.183354 4 Cl -0.183354 5 Cl -0.183354 6 Cl -0.183354 7 Br -0.123886 8 Br -0.123886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490593 2 Al 0.490593 3 Cl -0.183354 4 Cl -0.183354 5 Cl -0.183354 6 Cl -0.183354 7 Br -0.123886 8 Br -0.123886 Electronic spatial extent (au): = 3338.5235 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= -115.7085 YY= -114.1706 ZZ= -104.1843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3540 YY= -2.8161 ZZ= 7.1701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1912 YYYY= -1155.0370 ZZZZ= -708.5762 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1943 XXZZ= -580.3119 YYZZ= -317.4830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500277934776D+02 E-N=-7.084730574511D+03 KE= 2.329846119767D+03 Symmetry AG KE= 6.165032606830D+02 Symmetry B1G KE= 4.348496612195D+02 Symmetry B2G KE= 6.651088373344D+01 Symmetry B3G KE= 4.698314185247D+01 Symmetry AU KE= 4.561552985362D+01 Symmetry B1U KE= 6.739553049756D+01 Symmetry B2U KE= 4.361650873896D+02 Symmetry B3U KE= 6.158230245376D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000007825 0.000000000 2 13 0.000000000 0.000007825 0.000000000 3 17 -0.000007590 0.000000624 0.000000000 4 17 0.000007590 0.000000624 0.000000000 5 17 -0.000007590 -0.000000624 0.000000000 6 17 0.000007590 -0.000000624 0.000000000 7 35 0.000000000 0.000000000 0.000004911 8 35 0.000000000 0.000000000 -0.000004911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007825 RMS 0.000004096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006934 RMS 0.000003501 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07257 0.07257 0.08648 0.08731 Eigenvalues --- 0.09858 0.13904 0.13904 0.13904 0.13904 Eigenvalues --- 0.16010 0.16480 0.17359 0.25000 0.25760 Eigenvalues --- 0.25760 0.25760 0.25760 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95615 -0.00001 0.00000 -0.00003 -0.00003 3.95612 R2 3.95615 -0.00001 0.00000 -0.00003 -0.00003 3.95612 R3 4.70412 0.00000 0.00000 0.00006 0.00006 4.70417 R4 4.70412 0.00000 0.00000 0.00006 0.00006 4.70417 R5 3.95615 -0.00001 0.00000 -0.00003 -0.00003 3.95612 R6 3.95615 -0.00001 0.00000 -0.00003 -0.00003 3.95612 R7 4.70412 0.00000 0.00000 0.00006 0.00006 4.70417 R8 4.70412 0.00000 0.00000 0.00006 0.00006 4.70417 A1 2.12502 -0.00001 0.00000 -0.00003 -0.00003 2.12499 A2 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A3 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A4 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A5 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A6 1.60107 0.00000 0.00000 0.00000 0.00000 1.60106 A7 2.12502 -0.00001 0.00000 -0.00003 -0.00003 2.12499 A8 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A9 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A10 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A11 1.91653 0.00000 0.00000 0.00001 0.00001 1.91654 A12 1.60107 0.00000 0.00000 0.00000 0.00000 1.60106 A13 1.54053 0.00000 0.00000 0.00000 0.00000 1.54053 A14 1.54053 0.00000 0.00000 0.00000 0.00000 1.54053 D1 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 D2 -1.95118 0.00000 0.00000 -0.00001 -0.00001 -1.95119 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95118 0.00000 0.00000 -0.00001 -0.00001 -1.95119 D5 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95118 0.00000 0.00000 -0.00001 -0.00001 -1.95119 D8 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95118 0.00000 0.00000 0.00001 0.00001 1.95119 D11 -1.95118 0.00000 0.00000 -0.00001 -0.00001 -1.95119 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000089 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.263400D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733392 0.000000 2 13 0 0.000000 1.733392 0.000000 3 17 0 1.828814 -2.752281 0.000000 4 17 0 -1.828814 -2.752281 0.000000 5 17 0 1.828814 2.752281 0.000000 6 17 0 -1.828814 2.752281 0.000000 7 35 0 0.000000 0.000000 1.786667 8 35 0 0.000000 0.000000 -1.786667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466783 0.000000 3 Cl 2.093489 4.844153 0.000000 4 Cl 2.093489 4.844153 3.657627 0.000000 5 Cl 4.844153 2.093489 5.504562 6.608967 0.000000 6 Cl 4.844153 2.093489 6.608967 5.504562 3.657627 7 Br 2.489342 2.489342 3.756566 3.756566 3.756566 8 Br 2.489342 2.489342 3.756566 3.756566 3.756566 6 7 8 6 Cl 0.000000 7 Br 3.756566 0.000000 8 Br 3.756566 3.573333 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733392 0.000000 0.000000 2 13 0 -1.733392 0.000000 0.000000 3 17 0 2.752281 1.828814 0.000000 4 17 0 2.752281 -1.828814 0.000000 5 17 0 -2.752281 1.828814 0.000000 6 17 0 -2.752281 -1.828814 0.000000 7 35 0 0.000000 0.000000 1.786667 8 35 0 0.000000 0.000000 -1.786667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201169 0.2991249 0.2928806 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0260063725 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632551 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000000805 0.000000000 2 13 0.000000000 0.000000805 0.000000000 3 17 -0.000002891 -0.000000385 0.000000000 4 17 0.000002891 -0.000000385 0.000000000 5 17 -0.000002891 0.000000385 0.000000000 6 17 0.000002891 0.000000385 0.000000000 7 35 0.000000000 0.000000000 -0.000001064 8 35 0.000000000 0.000000000 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003353 RMS 0.000001589 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-09 DEPred=-1.26D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.43D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.07257 0.07450 0.08648 0.08731 Eigenvalues --- 0.09858 0.12153 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16480 0.17359 0.21448 0.25760 Eigenvalues --- 0.25760 0.25760 0.26577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.34833402D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44955 -0.44955 Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95612 0.00000 -0.00001 0.00000 -0.00002 3.95610 R2 3.95612 0.00000 -0.00001 0.00000 -0.00002 3.95610 R3 4.70417 0.00000 0.00003 -0.00001 0.00001 4.70419 R4 4.70417 0.00000 0.00003 -0.00001 0.00001 4.70419 R5 3.95612 0.00000 -0.00001 0.00000 -0.00002 3.95610 R6 3.95612 0.00000 -0.00001 0.00000 -0.00002 3.95610 R7 4.70417 0.00000 0.00003 -0.00001 0.00001 4.70419 R8 4.70417 0.00000 0.00003 -0.00001 0.00001 4.70419 A1 2.12499 0.00000 -0.00002 -0.00002 -0.00003 2.12496 A2 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A3 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A4 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A5 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A6 1.60106 0.00000 0.00000 -0.00001 -0.00001 1.60105 A7 2.12499 0.00000 -0.00002 -0.00002 -0.00003 2.12496 A8 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A9 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A10 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A11 1.91654 0.00000 0.00001 0.00001 0.00001 1.91655 A12 1.60106 0.00000 0.00000 -0.00001 -0.00001 1.60105 A13 1.54053 0.00000 0.00000 0.00001 0.00001 1.54054 A14 1.54053 0.00000 0.00000 0.00001 0.00001 1.54054 D1 1.95119 0.00000 0.00001 0.00000 0.00001 1.95120 D2 -1.95119 0.00000 -0.00001 0.00000 -0.00001 -1.95120 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95119 0.00000 -0.00001 0.00000 -0.00001 -1.95120 D5 1.95119 0.00000 0.00001 0.00000 0.00001 1.95120 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95119 0.00000 -0.00001 0.00000 -0.00001 -1.95120 D8 1.95119 0.00000 0.00001 0.00000 0.00001 1.95120 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95119 0.00000 0.00001 0.00000 0.00001 1.95120 D11 -1.95119 0.00000 -0.00001 0.00000 -0.00001 -1.95120 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000068 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-3.346104D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733404 0.000000 2 13 0 0.000000 1.733404 0.000000 3 17 0 1.828790 -2.752317 0.000000 4 17 0 -1.828790 -2.752317 0.000000 5 17 0 1.828790 2.752317 0.000000 6 17 0 -1.828790 2.752317 0.000000 7 35 0 0.000000 0.000000 1.786663 8 35 0 0.000000 0.000000 -1.786663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466807 0.000000 3 Cl 2.093480 4.844189 0.000000 4 Cl 2.093480 4.844189 3.657581 0.000000 5 Cl 4.844189 2.093480 5.504634 6.609001 0.000000 6 Cl 4.844189 2.093480 6.609001 5.504634 3.657581 7 Br 2.489348 2.489348 3.756579 3.756579 3.756579 8 Br 2.489348 2.489348 3.756579 3.756579 3.756579 6 7 8 6 Cl 0.000000 7 Br 3.756579 0.000000 8 Br 3.756579 3.573325 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733404 0.000000 0.000000 2 13 0 -1.733404 0.000000 0.000000 3 17 0 2.752317 1.828790 0.000000 4 17 0 2.752317 -1.828790 0.000000 5 17 0 -2.752317 1.828790 0.000000 6 17 0 -2.752317 -1.828790 0.000000 7 35 0 0.000000 0.000000 1.786663 8 35 0 0.000000 0.000000 -1.786663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201245 0.2991217 0.2928759 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0255314845 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "chk.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632551 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000001739 0.000000000 2 13 0.000000000 -0.000001739 0.000000000 3 17 0.000000212 -0.000000903 0.000000000 4 17 -0.000000212 -0.000000903 0.000000000 5 17 0.000000212 0.000000903 0.000000000 6 17 -0.000000212 0.000000903 0.000000000 7 35 0.000000000 0.000000000 -0.000001651 8 35 0.000000000 0.000000000 0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001326 RMS 0.000000712 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= -4.73D-10 DEPred=-3.35D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.64D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.07257 0.07561 0.08648 0.08731 Eigenvalues --- 0.09335 0.09858 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16480 0.17359 0.20692 0.25760 Eigenvalues --- 0.25760 0.25760 0.30093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.41693600D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.75887 -1.05929 0.30042 Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.72D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95610 0.00000 0.00000 0.00000 0.00000 3.95610 R2 3.95610 0.00000 0.00000 0.00000 0.00000 3.95610 R3 4.70419 0.00000 -0.00001 0.00000 -0.00001 4.70418 R4 4.70419 0.00000 -0.00001 0.00000 -0.00001 4.70418 R5 3.95610 0.00000 0.00000 0.00000 0.00000 3.95610 R6 3.95610 0.00000 0.00000 0.00000 0.00000 3.95610 R7 4.70419 0.00000 -0.00001 0.00000 -0.00001 4.70418 R8 4.70419 0.00000 -0.00001 0.00000 -0.00001 4.70418 A1 2.12496 0.00000 -0.00001 0.00000 -0.00002 2.12494 A2 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A3 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A4 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A5 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A6 1.60105 0.00000 -0.00001 0.00000 -0.00001 1.60105 A7 2.12496 0.00000 -0.00001 0.00000 -0.00002 2.12494 A8 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A9 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A10 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A11 1.91655 0.00000 0.00001 0.00000 0.00001 1.91656 A12 1.60105 0.00000 -0.00001 0.00000 -0.00001 1.60105 A13 1.54054 0.00000 0.00001 0.00000 0.00001 1.54055 A14 1.54054 0.00000 0.00001 0.00000 0.00001 1.54055 D1 1.95120 0.00000 0.00000 0.00000 0.00001 1.95121 D2 -1.95120 0.00000 0.00000 0.00000 -0.00001 -1.95121 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95120 0.00000 0.00000 0.00000 -0.00001 -1.95121 D5 1.95120 0.00000 0.00000 0.00000 0.00001 1.95121 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95120 0.00000 0.00000 0.00000 -0.00001 -1.95121 D8 1.95120 0.00000 0.00000 0.00000 0.00001 1.95121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95120 0.00000 0.00000 0.00000 0.00001 1.95121 D11 -1.95120 0.00000 0.00000 0.00000 -0.00001 -1.95121 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-5.452982D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7511 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8104 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8104 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8104 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8104 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7336 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7511 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8104 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8104 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8104 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8104 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7336 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2664 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2664 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.7955 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.7955 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.7955 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.7955 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.7955 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.7955 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.7955 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.7955 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733404 0.000000 2 13 0 0.000000 1.733404 0.000000 3 17 0 1.828790 -2.752317 0.000000 4 17 0 -1.828790 -2.752317 0.000000 5 17 0 1.828790 2.752317 0.000000 6 17 0 -1.828790 2.752317 0.000000 7 35 0 0.000000 0.000000 1.786663 8 35 0 0.000000 0.000000 -1.786663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466807 0.000000 3 Cl 2.093480 4.844189 0.000000 4 Cl 2.093480 4.844189 3.657581 0.000000 5 Cl 4.844189 2.093480 5.504634 6.609001 0.000000 6 Cl 4.844189 2.093480 6.609001 5.504634 3.657581 7 Br 2.489348 2.489348 3.756579 3.756579 3.756579 8 Br 2.489348 2.489348 3.756579 3.756579 3.756579 6 7 8 6 Cl 0.000000 7 Br 3.756579 0.000000 8 Br 3.756579 3.573325 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733404 0.000000 0.000000 2 13 0 -1.733404 0.000000 0.000000 3 17 0 2.752317 1.828790 0.000000 4 17 0 2.752317 -1.828790 0.000000 5 17 0 -2.752317 1.828790 0.000000 6 17 0 -2.752317 -1.828790 0.000000 7 35 0 0.000000 0.000000 1.786663 8 35 0 0.000000 0.000000 -1.786663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201245 0.2991217 0.2928759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06248 -0.03017 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04715 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61070 Alpha virt. eigenvalues -- 0.61896 0.62566 0.62890 0.64003 0.67433 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98986 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21259 1.27166 1.27696 19.05615 19.81306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303473 -0.036925 0.412312 0.412312 -0.004220 -0.004220 2 Al -0.036925 11.303473 -0.004220 -0.004220 0.412312 0.412312 3 Cl 0.412312 -0.004220 16.828141 -0.017306 0.000047 -0.000001 4 Cl 0.412312 -0.004220 -0.017306 16.828141 -0.000001 0.000047 5 Cl -0.004220 0.412312 0.000047 -0.000001 16.828141 -0.017306 6 Cl -0.004220 0.412312 -0.000001 0.000047 -0.017306 16.828141 7 Br 0.213339 0.213339 -0.017817 -0.017817 -0.017817 -0.017817 8 Br 0.213339 0.213339 -0.017817 -0.017817 -0.017817 -0.017817 7 8 1 Al 0.213339 0.213339 2 Al 0.213339 0.213339 3 Cl -0.017817 -0.017817 4 Cl -0.017817 -0.017817 5 Cl -0.017817 -0.017817 6 Cl -0.017817 -0.017817 7 Br 6.815815 -0.047311 8 Br -0.047311 6.815815 Mulliken charges: 1 1 Al 0.490590 2 Al 0.490590 3 Cl -0.183339 4 Cl -0.183339 5 Cl -0.183339 6 Cl -0.183339 7 Br -0.123913 8 Br -0.123913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490590 2 Al 0.490590 3 Cl -0.183339 4 Cl -0.183339 5 Cl -0.183339 6 Cl -0.183339 7 Br -0.123913 8 Br -0.123913 Electronic spatial extent (au): = 3338.6008 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= -115.7088 YY= -114.1696 ZZ= -104.1848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3544 YY= -2.8152 ZZ= 7.1696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3460 YYYY= -1154.9765 ZZZZ= -708.5914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2035 XXZZ= -580.3387 YYZZ= -317.4746 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500255314845D+02 E-N=-7.084726129686D+03 KE= 2.329846181747D+03 Symmetry AG KE= 6.165032552236D+02 Symmetry B1G KE= 4.348497323366D+02 Symmetry B2G KE= 6.651084288572D+01 Symmetry B3G KE= 4.698314762630D+01 Symmetry AU KE= 4.561554387825D+01 Symmetry B1U KE= 6.739549821203D+01 Symmetry B2U KE= 4.361651577212D+02 Symmetry B3U KE= 6.158230038632D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read\\Al2Cl4Br2_opt\\0,1\Al,0.,-1.733403605,0.\Al,0.,1.73 3403605,0.\Cl,1.8287903205,-2.7523170232,0.\Cl,-1.8287903205,-2.752317 0232,0.\Cl,1.8287903205,2.7523170232,0.\Cl,-1.8287903205,2.7523170232, 0.\Br,0.,0.,1.7866625328\Br,0.,0.,-1.7866625328\\Version=ES64L-G09RevD .01\State=1-AG\HF=-2352.4063255\RMSD=2.852e-09\RMSF=7.891e-07\Dipole=0 .,0.,0.\Quadrupole=-2.0930266,-3.2373764,5.330403,0.,0.,0.\PG=D02H [C2 (Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 46.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 18:20:23 2015.