Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101086/Gau-14473.inp" -scrdir="/home/scan-user-1/run/101086/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14474. 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 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8130813.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- Al2Cl4Br2 Isomer 1 (2 Bridging Bromides) Symmetry Optimisation -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.73335 Al 0. 0. 1.73335 Br 1.78533 0. 0. Br -1.78533 0. 0. Cl 0. 1.8277 -2.75193 Cl 0. -1.8277 -2.75193 Cl 0. -1.8277 2.75193 Cl 0. 1.8277 2.75193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4884 estimate D2E/DX2 ! ! R2 R(1,4) 2.4884 estimate D2E/DX2 ! ! R3 R(1,5) 2.0924 estimate D2E/DX2 ! ! R4 R(1,6) 2.0924 estimate D2E/DX2 ! ! R5 R(2,3) 2.4884 estimate D2E/DX2 ! ! R6 R(2,4) 2.4884 estimate D2E/DX2 ! ! R7 R(2,7) 2.0924 estimate D2E/DX2 ! ! R8 R(2,8) 2.0924 estimate D2E/DX2 ! ! A1 A(3,1,4) 91.6929 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8223 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.8223 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8223 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.8223 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.7378 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.6929 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8223 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.8223 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.8223 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.8223 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.7378 estimate D2E/DX2 ! ! A13 A(1,3,2) 88.3071 estimate D2E/DX2 ! ! A14 A(1,4,2) 88.3071 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 111.7941 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -111.7941 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.7941 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 111.7941 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 111.7941 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.7941 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -111.7941 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.7941 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 0.000000 -1.733346 2 13 0 0.000000 0.000000 1.733346 3 35 0 1.785333 0.000000 0.000000 4 35 0 -1.785333 0.000000 0.000000 5 17 0 0.000000 1.827703 -2.751933 6 17 0 0.000000 -1.827703 -2.751933 7 17 0 0.000000 -1.827703 2.751933 8 17 0 0.000000 1.827703 2.751933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466692 0.000000 3 Br 2.488353 2.488353 0.000000 4 Br 2.488353 2.488353 3.570665 0.000000 5 Cl 2.092371 4.843369 3.755136 3.755136 0.000000 6 Cl 2.092371 4.843369 3.755136 3.755136 3.655405 7 Cl 4.843369 2.092371 3.755136 3.755136 6.607157 8 Cl 4.843369 2.092371 3.755136 3.755136 5.503866 6 7 8 6 Cl 0.000000 7 Cl 5.503866 0.000000 8 Cl 6.607157 3.655405 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 1.733346 0.000000 0.000000 2 13 0 -1.733346 0.000000 0.000000 3 35 0 0.000000 0.000000 1.785333 4 35 0 0.000000 0.000000 -1.785333 5 17 0 2.751933 1.827703 0.000000 6 17 0 2.751933 -1.827703 0.000000 7 17 0 -2.751933 -1.827703 0.000000 8 17 0 -2.751933 1.827703 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208246 0.2992746 0.2930553 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 750.3195063140 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 7.78D-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=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 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) (AG) (B1U) (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) = -2352.40630582 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -- -101.53731-101.53730-101.53729-101.53729 -56.15878 Alpha occ. eigenvalues -- -56.15878 -9.47112 -9.47110 -9.47107 -9.47107 Alpha occ. eigenvalues -- -7.23075 -7.23074 -7.23072 -7.23072 -7.22604 Alpha occ. eigenvalues -- -7.22604 -7.22602 -7.22601 -7.22586 -7.22584 Alpha occ. eigenvalues -- -7.22583 -7.22583 -4.24794 -4.24794 -2.80204 Alpha occ. eigenvalues -- -2.80204 -2.80121 -2.80121 -2.79905 -2.79904 Alpha occ. eigenvalues -- -0.85455 -0.84211 -0.83153 -0.83140 -0.83031 Alpha occ. eigenvalues -- -0.82359 -0.49404 -0.48450 -0.43067 -0.42582 Alpha occ. eigenvalues -- -0.41818 -0.40564 -0.40324 -0.38046 -0.37064 Alpha occ. eigenvalues -- -0.36919 -0.35841 -0.35664 -0.35475 -0.34946 Alpha occ. eigenvalues -- -0.34693 -0.34241 -0.33788 -0.33499 Alpha virt. eigenvalues -- -0.06829 -0.06204 -0.03001 0.01490 0.01700 Alpha virt. eigenvalues -- 0.02784 0.02943 0.04726 0.08952 0.11972 Alpha virt. eigenvalues -- 0.13546 0.14951 0.16263 0.17938 0.18202 Alpha virt. eigenvalues -- 0.21434 0.32025 0.32828 0.32965 0.33793 Alpha virt. eigenvalues -- 0.34047 0.34106 0.34785 0.41230 0.43198 Alpha virt. eigenvalues -- 0.43424 0.43557 0.45073 0.45501 0.46126 Alpha virt. eigenvalues -- 0.48471 0.50129 0.50697 0.53947 0.55157 Alpha virt. eigenvalues -- 0.56004 0.57320 0.59715 0.60596 0.61113 Alpha virt. eigenvalues -- 0.61934 0.62560 0.62906 0.64041 0.67453 Alpha virt. eigenvalues -- 0.68171 0.68440 0.79567 0.84943 0.85000 Alpha virt. eigenvalues -- 0.85077 0.85218 0.85304 0.85405 0.85562 Alpha virt. eigenvalues -- 0.86542 0.89349 0.90296 0.91741 0.92699 Alpha virt. eigenvalues -- 0.94997 0.95416 0.99034 1.02034 1.20524 Alpha virt. eigenvalues -- 1.21315 1.27243 1.27775 19.05789 19.81542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303766 -0.036938 0.213529 0.213529 0.412745 0.412745 2 Al -0.036938 11.303766 0.213529 0.213529 -0.004227 -0.004227 3 Br 0.213529 0.213529 6.815490 -0.047558 -0.017857 -0.017857 4 Br 0.213529 0.213529 -0.047558 6.815490 -0.017857 -0.017857 5 Cl 0.412745 -0.004227 -0.017857 -0.017857 16.827280 -0.017374 6 Cl 0.412745 -0.004227 -0.017857 -0.017857 -0.017374 16.827280 7 Cl -0.004227 0.412745 -0.017857 -0.017857 -0.000001 0.000048 8 Cl -0.004227 0.412745 -0.017857 -0.017857 0.000048 -0.000001 7 8 1 Al -0.004227 -0.004227 2 Al 0.412745 0.412745 3 Br -0.017857 -0.017857 4 Br -0.017857 -0.017857 5 Cl -0.000001 0.000048 6 Cl 0.000048 -0.000001 7 Cl 16.827280 -0.017374 8 Cl -0.017374 16.827280 Mulliken charges: 1 1 Al 0.489078 2 Al 0.489078 3 Br -0.123562 4 Br -0.123562 5 Cl -0.182758 6 Cl -0.182758 7 Cl -0.182758 8 Cl -0.182758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.489078 2 Al 0.489078 3 Br -0.123562 4 Br -0.123562 5 Cl -0.182758 6 Cl -0.182758 7 Cl -0.182758 8 Cl -0.182758 Electronic spatial extent (au): = 3336.8170 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= -115.6826 YY= -114.1391 ZZ= -104.1764 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3499 YY= -2.8064 ZZ= 7.1563 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= -2990.1929 YYYY= -1153.6483 ZZZZ= -707.7470 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -709.7060 XXZZ= -580.0270 YYZZ= -317.0930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503195063140D+02 E-N=-7.085324885477D+03 KE= 2.329854463618D+03 Symmetry AG KE= 6.165045802606D+02 Symmetry B1G KE= 4.348516040319D+02 Symmetry B2G KE= 6.651114851160D+01 Symmetry B3G KE= 4.698345723226D+01 Symmetry AU KE= 4.561561776762D+01 Symmetry B1U KE= 6.739576228344D+01 Symmetry B2U KE= 4.361672688975D+02 Symmetry B3U KE= 6.158250246328D+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 0.000000000 0.000202203 2 13 0.000000000 0.000000000 -0.000202203 3 35 0.000257496 0.000000000 0.000000000 4 35 -0.000257496 0.000000000 0.000000000 5 17 0.000000000 0.000330602 -0.000176594 6 17 0.000000000 -0.000330602 -0.000176594 7 17 0.000000000 -0.000330602 0.000176594 8 17 0.000000000 0.000330602 0.000176594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330602 RMS 0.000179851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374752 RMS 0.000140525 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 0.07270 0.07270 0.08663 0.08742 Eigenvalues --- 0.09864 0.13895 0.13895 0.13895 0.13895 Eigenvalues --- 0.16011 0.16487 0.17362 0.25000 0.25848 Eigenvalues --- 0.25848 0.25848 0.25848 RFO step: Lambda=-3.43418162D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085834 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.28D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70231 0.00014 0.00000 0.00199 0.00199 4.70430 R2 4.70231 0.00014 0.00000 0.00199 0.00199 4.70430 R3 3.95401 0.00037 0.00000 0.00145 0.00145 3.95546 R4 3.95401 0.00037 0.00000 0.00145 0.00145 3.95546 R5 4.70231 0.00014 0.00000 0.00199 0.00199 4.70430 R6 4.70231 0.00014 0.00000 0.00199 0.00199 4.70430 R7 3.95401 0.00037 0.00000 0.00145 0.00145 3.95546 R8 3.95401 0.00037 0.00000 0.00145 0.00145 3.95546 A1 1.60034 0.00007 0.00000 0.00031 0.00031 1.60065 A2 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A3 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A4 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A5 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A6 2.12472 0.00001 0.00000 0.00002 0.00002 2.12475 A7 1.60034 0.00007 0.00000 0.00031 0.00031 1.60065 A8 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A9 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A10 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A11 1.91676 -0.00002 0.00000 -0.00006 -0.00006 1.91670 A12 2.12472 0.00001 0.00000 0.00002 0.00002 2.12475 A13 1.54125 -0.00007 0.00000 -0.00031 -0.00031 1.54094 A14 1.54125 -0.00007 0.00000 -0.00031 -0.00031 1.54094 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95118 0.00001 0.00000 0.00004 0.00004 1.95122 D3 -1.95118 -0.00001 0.00000 -0.00004 -0.00004 -1.95122 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95118 -0.00001 0.00000 -0.00004 -0.00004 -1.95122 D6 1.95118 0.00001 0.00000 0.00004 0.00004 1.95122 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95118 0.00001 0.00000 0.00004 0.00004 1.95122 D9 -1.95118 -0.00001 0.00000 -0.00004 -0.00004 -1.95122 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95118 -0.00001 0.00000 -0.00004 -0.00004 -1.95122 D12 1.95118 0.00001 0.00000 0.00004 0.00004 1.95122 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.001938 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-1.717091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.733804 2 13 0 0.000000 0.000000 1.733804 3 35 0 1.786358 0.000000 0.000000 4 35 0 -1.786358 0.000000 0.000000 5 17 0 0.000000 1.828384 -2.752744 6 17 0 0.000000 -1.828384 -2.752744 7 17 0 0.000000 -1.828384 2.752744 8 17 0 0.000000 1.828384 2.752744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467608 0.000000 3 Br 2.489408 2.489408 0.000000 4 Br 2.489408 2.489408 3.572716 0.000000 5 Cl 2.093138 4.844802 3.756549 3.756549 0.000000 6 Cl 2.093138 4.844802 3.756549 3.756549 3.656768 7 Cl 4.844802 2.093138 3.756549 3.756549 6.609263 8 Cl 4.844802 2.093138 3.756549 3.756549 5.505488 6 7 8 6 Cl 0.000000 7 Cl 5.505488 0.000000 8 Cl 6.609263 3.656768 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 1.733804 0.000000 0.000000 2 13 0 -1.733804 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786358 4 35 0 0.000000 0.000000 -1.786358 5 17 0 2.752744 1.828384 0.000000 6 17 0 2.752744 -1.828384 0.000000 7 17 0 -2.752744 -1.828384 0.000000 8 17 0 -2.752744 1.828384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203277 0.2990870 0.2928366 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 750.0523914153 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 7.80D-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) = -2352.40630783 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 0.000000000 0.000105518 2 13 0.000000000 0.000000000 -0.000105518 3 35 0.000011380 0.000000000 0.000000000 4 35 -0.000011380 0.000000000 0.000000000 5 17 0.000000000 0.000093756 -0.000038950 6 17 0.000000000 -0.000093756 -0.000038950 7 17 0.000000000 -0.000093756 0.000038950 8 17 0.000000000 0.000093756 0.000038950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105518 RMS 0.000051541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100858 RMS 0.000037067 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= -2.01D-06 DEPred=-1.72D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-03 DXNew= 5.0454D-01 1.4922D-02 Trust test= 1.17D+00 RLast= 4.97D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.07270 0.07948 0.08661 0.08742 Eigenvalues --- 0.09861 0.13899 0.13899 0.13899 0.13899 Eigenvalues --- 0.16063 0.16484 0.17361 0.19423 0.25180 Eigenvalues --- 0.25848 0.25848 0.25848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.05816895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20460 -0.20460 Iteration 1 RMS(Cart)= 0.00023110 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70430 -0.00001 0.00041 -0.00043 -0.00002 4.70428 R2 4.70430 -0.00001 0.00041 -0.00043 -0.00002 4.70428 R3 3.95546 0.00010 0.00030 0.00023 0.00052 3.95598 R4 3.95546 0.00010 0.00030 0.00023 0.00052 3.95598 R5 4.70430 -0.00001 0.00041 -0.00043 -0.00002 4.70428 R6 4.70430 -0.00001 0.00041 -0.00043 -0.00002 4.70428 R7 3.95546 0.00010 0.00030 0.00023 0.00052 3.95598 R8 3.95546 0.00010 0.00030 0.00023 0.00052 3.95598 A1 1.60065 0.00003 0.00006 0.00008 0.00014 1.60080 A2 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A3 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A4 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A5 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A6 2.12475 0.00002 0.00000 0.00013 0.00013 2.12488 A7 1.60065 0.00003 0.00006 0.00008 0.00014 1.60080 A8 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A9 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A10 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A11 1.91670 -0.00001 -0.00001 -0.00006 -0.00007 1.91663 A12 2.12475 0.00002 0.00000 0.00013 0.00013 2.12488 A13 1.54094 -0.00003 -0.00006 -0.00008 -0.00014 1.54080 A14 1.54094 -0.00003 -0.00006 -0.00008 -0.00014 1.54080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95122 0.00000 0.00001 -0.00004 -0.00003 1.95119 D3 -1.95122 0.00000 -0.00001 0.00004 0.00003 -1.95119 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95122 0.00000 -0.00001 0.00004 0.00003 -1.95119 D6 1.95122 0.00000 0.00001 -0.00004 -0.00003 1.95119 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95122 0.00000 0.00001 -0.00004 -0.00003 1.95119 D9 -1.95122 0.00000 -0.00001 0.00004 0.00003 -1.95119 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95122 0.00000 -0.00001 0.00004 0.00003 -1.95119 D12 1.95122 0.00000 0.00001 -0.00004 -0.00003 1.95119 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.210049D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4894 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4894 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0931 -DE/DX = 0.0001 ! ! R4 R(1,6) 2.0931 -DE/DX = 0.0001 ! ! R5 R(2,3) 2.4894 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4894 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0931 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.0931 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 91.7107 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8186 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8186 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8186 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8186 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.739 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7107 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8186 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8186 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8186 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8186 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.739 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2893 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2893 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.7966 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.7966 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.7966 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.7966 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.7966 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7966 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.7966 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.733804 2 13 0 0.000000 0.000000 1.733804 3 35 0 1.786358 0.000000 0.000000 4 35 0 -1.786358 0.000000 0.000000 5 17 0 0.000000 1.828384 -2.752744 6 17 0 0.000000 -1.828384 -2.752744 7 17 0 0.000000 -1.828384 2.752744 8 17 0 0.000000 1.828384 2.752744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467608 0.000000 3 Br 2.489408 2.489408 0.000000 4 Br 2.489408 2.489408 3.572716 0.000000 5 Cl 2.093138 4.844802 3.756549 3.756549 0.000000 6 Cl 2.093138 4.844802 3.756549 3.756549 3.656768 7 Cl 4.844802 2.093138 3.756549 3.756549 6.609263 8 Cl 4.844802 2.093138 3.756549 3.756549 5.505488 6 7 8 6 Cl 0.000000 7 Cl 5.505488 0.000000 8 Cl 6.609263 3.656768 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 1.733804 0.000000 0.000000 2 13 0 -1.733804 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786358 4 35 0 0.000000 0.000000 -1.786358 5 17 0 2.752744 1.828384 0.000000 6 17 0 2.752744 -1.828384 0.000000 7 17 0 -2.752744 -1.828384 0.000000 8 17 0 -2.752744 1.828384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203277 0.2990870 0.2928366 ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53733 -56.15901 Alpha occ. eigenvalues -- -56.15900 -9.47114 -9.47112 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23076 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22607 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24811 -4.24810 -2.80221 Alpha occ. eigenvalues -- -2.80221 -2.80138 -2.80138 -2.79921 -2.79920 Alpha occ. eigenvalues -- -0.85443 -0.84205 -0.83150 -0.83137 -0.83026 Alpha occ. eigenvalues -- -0.82355 -0.49395 -0.48448 -0.43056 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40561 -0.40318 -0.38047 -0.37060 Alpha occ. eigenvalues -- -0.36916 -0.35837 -0.35662 -0.35473 -0.34944 Alpha occ. eigenvalues -- -0.34692 -0.34240 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06862 -0.06241 -0.03017 0.01479 0.01676 Alpha virt. eigenvalues -- 0.02760 0.02924 0.04714 0.08946 0.11974 Alpha virt. eigenvalues -- 0.13537 0.14950 0.16256 0.17933 0.18192 Alpha virt. eigenvalues -- 0.21436 0.32024 0.32835 0.32970 0.33799 Alpha virt. eigenvalues -- 0.34034 0.34112 0.34783 0.41237 0.43199 Alpha virt. eigenvalues -- 0.43429 0.43571 0.45087 0.45508 0.46127 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50682 0.53938 0.55140 Alpha virt. eigenvalues -- 0.55992 0.57303 0.59705 0.60595 0.61085 Alpha virt. eigenvalues -- 0.61908 0.62574 0.62893 0.64011 0.67437 Alpha virt. eigenvalues -- 0.68130 0.68428 0.79572 0.84944 0.85001 Alpha virt. eigenvalues -- 0.85078 0.85218 0.85302 0.85403 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89336 0.90279 0.91722 0.92681 Alpha virt. eigenvalues -- 0.94971 0.95390 0.99001 1.01998 1.20480 Alpha virt. eigenvalues -- 1.21273 1.27191 1.27719 19.05588 19.81314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303466 -0.036883 0.213331 0.213331 0.412429 0.412429 2 Al -0.036883 11.303466 0.213331 0.213331 -0.004218 -0.004218 3 Br 0.213331 0.213331 6.816060 -0.047377 -0.017814 -0.017814 4 Br 0.213331 0.213331 -0.047377 6.816060 -0.017814 -0.017814 5 Cl 0.412429 -0.004218 -0.017814 -0.017814 16.827825 -0.017334 6 Cl 0.412429 -0.004218 -0.017814 -0.017814 -0.017334 16.827825 7 Cl -0.004218 0.412429 -0.017814 -0.017814 -0.000001 0.000047 8 Cl -0.004218 0.412429 -0.017814 -0.017814 0.000047 -0.000001 7 8 1 Al -0.004218 -0.004218 2 Al 0.412429 0.412429 3 Br -0.017814 -0.017814 4 Br -0.017814 -0.017814 5 Cl -0.000001 0.000047 6 Cl 0.000047 -0.000001 7 Cl 16.827825 -0.017334 8 Cl -0.017334 16.827825 Mulliken charges: 1 1 Al 0.490332 2 Al 0.490332 3 Br -0.124090 4 Br -0.124090 5 Cl -0.183121 6 Cl -0.183121 7 Cl -0.183121 8 Cl -0.183121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490332 2 Al 0.490332 3 Br -0.124090 4 Br -0.124090 5 Cl -0.183121 6 Cl -0.183121 7 Cl -0.183121 8 Cl -0.183121 Electronic spatial extent (au): = 3338.8727 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= -115.6985 YY= -114.1581 ZZ= -104.1896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3498 YY= -2.8094 ZZ= 7.1591 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= -2992.1217 YYYY= -1154.4766 ZZZZ= -708.4652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2042 XXZZ= -580.4360 YYZZ= -317.3601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500523914153D+02 E-N=-7.084781939623D+03 KE= 2.329847902517D+03 Symmetry AG KE= 6.165033691732D+02 Symmetry B1G KE= 4.348503835319D+02 Symmetry B2G KE= 6.651067917392D+01 Symmetry B3G KE= 4.698323891724D+01 Symmetry AU KE= 4.561563204963D+01 Symmetry B1U KE= 6.739541068765D+01 Symmetry B2U KE= 4.361658620853D+02 Symmetry B3U KE= 6.158233268985D+02 1\1\GINC-CX1-6-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Oct-2014\0 \\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 Iso mer 1 (2 Bridging Bromides) Symmetry Optimisation\\0,1\Al,0.,0.,-1.733 8041947\Al,0.,0.,1.7338041947\Br,1.7863581503,0.,0.\Br,-1.7863581503,0 .,0.\Cl,0.,1.8283841946,-2.7527439717\Cl,0.,-1.8283841946,-2.752743971 7\Cl,0.,-1.8283841946,2.7527439717\Cl,0.,1.8283841946,2.7527439717\\Ve rsion=ES64L-G09RevD.01\State=1-AG\HF=-2352.4063078\RMSD=3.230e-09\RMSF =5.154e-05\Dipole=0.,0.,0.\Quadrupole=5.3226301,-2.0886936,-3.2339366, 0.,0.,0.\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 17:32:24 2014.