Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103572/Gau-12312.inp" -scrdir="/home/scan-user-1/run/103572/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12313. 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 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8440103.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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 optimisation3 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62295 0.4611 Al 0. -1.62295 0.4611 Cl -1.62742 0. 0.45383 Cl 0. -2.62234 2.30102 Cl 0. 2.62234 2.30102 Br 0. -2.75944 -1.50933 Cl 0. 2.7421 -1.47928 Br 1.62742 0. 0.45383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2984 estimate D2E/DX2 ! ! R2 R(1,5) 2.0938 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.2984 estimate D2E/DX2 ! ! R5 R(2,3) 2.2984 estimate D2E/DX2 ! ! R6 R(2,4) 2.0938 estimate D2E/DX2 ! ! R7 R(2,6) 2.2747 estimate D2E/DX2 ! ! R8 R(2,8) 2.2984 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.8658 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.491 estimate D2E/DX2 ! ! A3 A(3,1,8) 90.1573 estimate D2E/DX2 ! ! A4 A(5,1,7) 121.5153 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.8658 estimate D2E/DX2 ! ! A6 A(7,1,8) 110.491 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.8658 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.491 estimate D2E/DX2 ! ! A9 A(3,2,8) 90.1573 estimate D2E/DX2 ! ! A10 A(4,2,6) 121.5153 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.8658 estimate D2E/DX2 ! ! A12 A(6,2,8) 110.491 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8416 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.8416 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -110.8799 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 112.3702 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 0.3624 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -0.3624 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 110.8799 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -112.3702 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 110.8799 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -112.3702 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -0.3624 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 0.3624 estimate D2E/DX2 ! ! D11 D(4,2,8,1) -110.8799 estimate D2E/DX2 ! ! D12 D(6,2,8,1) 112.3702 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 1.622946 0.461099 2 13 0 0.000000 -1.622946 0.461099 3 17 0 -1.627423 0.000000 0.453830 4 17 0 0.000000 -2.622339 2.301018 5 17 0 0.000000 2.622339 2.301018 6 35 0 0.000000 -2.759437 -1.509334 7 17 0 0.000000 2.742105 -1.479283 8 35 0 1.627423 0.000000 0.453830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245892 0.000000 3 Cl 2.298372 2.298372 0.000000 4 Cl 4.626851 2.093821 3.596842 0.000000 5 Cl 2.093821 4.626851 3.596842 5.244678 0.000000 6 Br 4.804986 2.274691 3.757261 3.812818 6.594111 7 Cl 2.240000 4.776898 3.728883 6.562616 3.782198 8 Br 2.298372 2.298372 3.254846 3.596842 3.596842 6 7 8 6 Br 0.000000 7 Cl 5.501624 0.000000 8 Br 3.757261 3.728883 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.930827 -0.187656 -0.207561 2 13 0 -1.237377 0.517382 -0.172644 3 17 0 0.315940 0.107060 -1.816224 4 17 0 -1.814078 2.529535 -0.225026 5 17 0 3.305072 1.390343 -0.281445 6 35 0 -2.773726 -1.158171 -0.092807 7 17 0 2.602654 -2.323838 -0.153020 8 35 0 0.374359 0.208482 1.436517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5721371 0.2833999 0.2412586 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.7352619291 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4126. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.39466608 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59112-101.53916-101.53687-101.52769 -56.16669 Alpha occ. eigenvalues -- -56.15742 -9.52697 -9.47292 -9.47072 -9.45922 Alpha occ. eigenvalues -- -7.28505 -7.28395 -7.28069 -7.23256 -7.23029 Alpha occ. eigenvalues -- -7.22786 -7.22768 -7.22570 -7.22549 -7.21935 Alpha occ. eigenvalues -- -7.21419 -7.21402 -4.25437 -4.24895 -2.80884 Alpha occ. eigenvalues -- -2.80769 -2.80534 -2.80299 -2.80202 -2.80005 Alpha occ. eigenvalues -- -0.90647 -0.86737 -0.83889 -0.83551 -0.81340 Alpha occ. eigenvalues -- -0.77922 -0.51719 -0.50747 -0.46422 -0.43669 Alpha occ. eigenvalues -- -0.42663 -0.41076 -0.40257 -0.39649 -0.39007 Alpha occ. eigenvalues -- -0.37153 -0.35556 -0.35357 -0.35129 -0.34956 Alpha occ. eigenvalues -- -0.33322 -0.33027 -0.32196 -0.31842 Alpha virt. eigenvalues -- -0.06379 -0.04521 -0.03081 0.00988 0.02577 Alpha virt. eigenvalues -- 0.03240 0.03509 0.04532 0.08559 0.11566 Alpha virt. eigenvalues -- 0.13458 0.14529 0.14770 0.17551 0.17842 Alpha virt. eigenvalues -- 0.19733 0.28991 0.32568 0.33309 0.33429 Alpha virt. eigenvalues -- 0.34099 0.34761 0.37013 0.38985 0.39499 Alpha virt. eigenvalues -- 0.41794 0.42893 0.43674 0.46896 0.47211 Alpha virt. eigenvalues -- 0.49390 0.50753 0.52857 0.53124 0.53884 Alpha virt. eigenvalues -- 0.55785 0.57128 0.58215 0.59211 0.59997 Alpha virt. eigenvalues -- 0.60862 0.62981 0.64272 0.65778 0.65914 Alpha virt. eigenvalues -- 0.67361 0.70327 0.74027 0.81428 0.82968 Alpha virt. eigenvalues -- 0.84068 0.85167 0.85613 0.85719 0.86302 Alpha virt. eigenvalues -- 0.86808 0.87408 0.90862 0.91749 0.93827 Alpha virt. eigenvalues -- 0.95802 0.96357 0.99167 1.05449 1.09492 Alpha virt. eigenvalues -- 1.18188 1.24835 1.25393 19.32004 19.82725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.301732 -0.052578 0.202433 -0.005913 0.421302 -0.002868 2 Al -0.052578 11.340604 0.196320 0.419759 -0.005157 0.451270 3 Cl 0.202433 0.196320 16.891354 -0.018345 -0.018319 -0.018017 4 Cl -0.005913 0.419759 -0.018345 16.833011 0.000056 -0.017318 5 Cl 0.421302 -0.005157 -0.018319 0.000056 16.821826 -0.000004 6 Br -0.002868 0.451270 -0.018017 -0.017318 -0.000004 6.763250 7 Cl 0.377619 -0.005101 -0.014491 -0.000002 -0.014229 0.000019 8 Br 0.252241 0.248161 -0.063769 -0.023001 -0.023155 -0.023948 7 8 1 Al 0.377619 0.252241 2 Al -0.005101 0.248161 3 Cl -0.014491 -0.063769 4 Cl -0.000002 -0.023001 5 Cl -0.014229 -0.023155 6 Br 0.000019 -0.023948 7 Cl 16.946628 -0.018282 8 Br -0.018282 6.612234 Mulliken charges: 1 1 Al 0.506033 2 Al 0.406723 3 Cl -0.157165 4 Cl -0.188246 5 Cl -0.182320 6 Br -0.152384 7 Cl -0.272161 8 Br 0.039519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.506033 2 Al 0.406723 3 Cl -0.157165 4 Cl -0.188246 5 Cl -0.182320 6 Br -0.152384 7 Cl -0.272161 8 Br 0.039519 Electronic spatial extent (au): = 3118.1307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1541 Y= 0.7039 Z= 0.4722 Tot= 0.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.1244 YY= -116.2091 ZZ= -102.1833 XY= 2.0915 XZ= 0.4077 YZ= 0.3596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9521 YY= -4.0368 ZZ= 9.9890 XY= 2.0915 XZ= 0.4077 YZ= 0.3596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -94.6130 YYY= -31.2333 ZZZ= 47.0957 XYY= -34.5140 XXY= -6.2722 XXZ= 18.5347 XZZ= -26.1972 YZZ= -9.5737 YYZ= 18.0717 XYZ= -0.1385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.8800 YYYY= -1359.4619 ZZZZ= -570.1007 XXXY= 133.1268 XXXZ= 32.6023 YYYX= 151.3047 YYYZ= 13.3497 ZZZX= 27.3121 ZZZY= 14.4711 XXYY= -743.0019 XXZZ= -560.5792 YYZZ= -325.0450 XXYZ= 5.1655 YYXZ= 9.9082 ZZXY= 35.4374 N-N= 7.927352619291D+02 E-N=-7.169479039460D+03 KE= 2.329948086588D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4126. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.022344243 0.035905488 -0.027058855 2 13 -0.022330875 -0.021570432 -0.000305023 3 17 -0.004723468 0.001746507 -0.000778853 4 17 -0.000820227 -0.001279433 0.000810267 5 17 -0.000877419 0.001587567 -0.000874037 6 35 -0.000820399 -0.001308642 -0.000631114 7 17 -0.000597083 -0.017102927 0.030051038 8 35 0.052513714 0.002021872 -0.001213423 ------------------------------------------------------------------- Cartesian Forces: Max 0.052513714 RMS 0.017653670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034835706 RMS 0.010432379 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00897 0.10507 0.11353 0.11430 0.11441 Eigenvalues --- 0.13816 0.13825 0.13886 0.13917 0.14884 Eigenvalues --- 0.15299 0.16368 0.16990 0.17088 0.18053 Eigenvalues --- 0.25000 0.25735 0.25735 RFO step: Lambda=-2.39168272D-02 EMin= 8.96667970D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.05333930 RMS(Int)= 0.00062406 Iteration 2 RMS(Cart)= 0.00120683 RMS(Int)= 0.00031641 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34329 0.00131 0.00000 0.01286 0.01258 4.35587 R2 3.95675 -0.00001 0.00000 -0.00003 -0.00003 3.95672 R3 4.23299 -0.03458 0.00000 -0.13416 -0.13416 4.09882 R4 4.34329 0.03234 0.00000 0.17642 0.17669 4.51998 R5 4.34329 0.00351 0.00000 0.02189 0.02161 4.36491 R6 3.95675 0.00132 0.00000 0.00355 0.00355 3.96030 R7 4.29854 0.00120 0.00000 0.00656 0.00656 4.30510 R8 4.34329 0.03484 0.00000 0.18982 0.19009 4.53338 A1 1.91752 -0.00026 0.00000 0.00012 -0.00005 1.91747 A2 1.92843 -0.00242 0.00000 -0.00982 -0.00984 1.91859 A3 1.57354 0.00479 0.00000 0.01580 0.01575 1.58929 A4 2.12084 -0.00186 0.00000 -0.00962 -0.00968 2.11116 A5 1.91752 0.00224 0.00000 0.01219 0.01216 1.92968 A6 1.92843 -0.00064 0.00000 -0.00144 -0.00142 1.92701 A7 1.91752 -0.00117 0.00000 -0.00527 -0.00533 1.91219 A8 1.92843 -0.00163 0.00000 -0.00514 -0.00521 1.92322 A9 1.57354 0.00371 0.00000 0.01062 0.01060 1.58414 A10 2.12084 -0.00149 0.00000 -0.00750 -0.00757 2.11328 A11 1.91752 0.00117 0.00000 0.00565 0.00567 1.92319 A12 1.92843 0.00086 0.00000 0.00677 0.00675 1.93518 A13 1.56803 0.00291 0.00000 0.02483 0.02364 1.59167 A14 1.56803 -0.01141 0.00000 -0.05128 -0.05002 1.51802 D1 -1.93522 -0.00365 0.00000 -0.01734 -0.01731 -1.95253 D2 1.96123 0.00145 0.00000 0.00521 0.00515 1.96638 D3 0.00633 0.00058 0.00000 0.00189 0.00195 0.00827 D4 -0.00633 -0.00053 0.00000 -0.00165 -0.00165 -0.00797 D5 1.93522 0.00137 0.00000 0.00637 0.00650 1.94172 D6 -1.96123 0.00024 0.00000 0.00278 0.00280 -1.95843 D7 1.93522 0.00195 0.00000 0.00756 0.00748 1.94270 D8 -1.96123 -0.00274 0.00000 -0.01268 -0.01265 -1.97387 D9 -0.00633 -0.00057 0.00000 -0.00187 -0.00192 -0.00825 D10 0.00633 0.00053 0.00000 0.00163 0.00163 0.00796 D11 -1.93522 0.00017 0.00000 0.00235 0.00233 -1.93289 D12 1.96123 0.00040 0.00000 0.00142 0.00144 1.96267 Item Value Threshold Converged? Maximum Force 0.034836 0.000450 NO RMS Force 0.010432 0.000300 NO Maximum Displacement 0.212698 0.001800 NO RMS Displacement 0.052956 0.001200 NO Predicted change in Energy=-1.234151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001708 1.651841 0.456156 2 13 0 0.002466 -1.645225 0.454937 3 17 0 -1.612352 0.006287 0.445343 4 17 0 -0.031713 -2.649282 2.294140 5 17 0 -0.035388 2.672741 2.283836 6 35 0 -0.034996 -2.793093 -1.512553 7 17 0 -0.029702 2.730536 -1.425336 8 35 0 1.739978 0.008862 0.446753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.297067 0.000000 3 Cl 2.305028 2.309809 0.000000 4 Cl 4.677496 2.095703 3.601183 0.000000 5 Cl 2.093807 4.689471 3.602340 5.322035 0.000000 6 Br 4.861544 2.278162 3.762703 3.809410 6.654917 7 Cl 2.169004 4.762745 3.664116 6.540409 3.709626 8 Br 2.391872 2.398962 3.352331 3.690185 3.690942 6 7 8 6 Br 0.000000 7 Cl 5.524320 0.000000 8 Br 3.852320 3.747531 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.959181 -0.206400 -0.222252 2 13 0 -1.256994 0.518044 -0.176974 3 17 0 0.314584 0.079274 -1.811858 4 17 0 -1.833824 2.530154 -0.280174 5 17 0 3.354879 1.348717 -0.355158 6 35 0 -2.808910 -1.148439 -0.110553 7 17 0 2.598028 -2.278830 -0.183676 8 35 0 0.394603 0.217018 1.536686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633123 0.2740824 0.2387828 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.3882667025 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003353 -0.001198 0.001871 Ang= 0.46 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40741179 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010284133 0.017461510 -0.016655216 2 13 -0.009733741 -0.008229505 -0.000396225 3 17 0.000377030 0.000581032 -0.000289185 4 17 -0.000187962 -0.000020934 -0.000034626 5 17 -0.000218147 0.000246088 -0.000405039 6 35 -0.000207164 0.000050750 0.000314545 7 17 0.000082328 -0.010404121 0.017808235 8 35 0.020171788 0.000315181 -0.000342490 ------------------------------------------------------------------- Cartesian Forces: Max 0.020171788 RMS 0.008377081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020622923 RMS 0.004792808 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.23D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0298D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00873 0.10337 0.10922 0.11380 0.11579 Eigenvalues --- 0.13991 0.14061 0.14072 0.14111 0.14843 Eigenvalues --- 0.15204 0.15575 0.16472 0.16840 0.17953 Eigenvalues --- 0.25050 0.25735 0.25750 RFO step: Lambda=-9.98000597D-04 EMin= 8.72544446D-03 Quartic linear search produced a step of 0.95784. Iteration 1 RMS(Cart)= 0.04947333 RMS(Int)= 0.00065209 Iteration 2 RMS(Cart)= 0.00086216 RMS(Int)= 0.00049267 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00049267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35587 -0.00070 0.01205 -0.01516 -0.00355 4.35232 R2 3.95672 -0.00023 -0.00003 -0.00171 -0.00173 3.95499 R3 4.09882 -0.02062 -0.12851 -0.06779 -0.19630 3.90253 R4 4.51998 0.01267 0.16924 -0.00992 0.15972 4.67970 R5 4.36491 0.00004 0.02070 -0.01719 0.00308 4.36799 R6 3.96030 -0.00002 0.00340 -0.00451 -0.00111 3.95920 R7 4.30510 -0.00029 0.00628 -0.01328 -0.00700 4.29811 R8 4.53338 0.01301 0.18207 -0.02150 0.16098 4.69436 A1 1.91747 -0.00006 -0.00005 0.00094 0.00071 1.91818 A2 1.91859 -0.00093 -0.00942 0.00084 -0.00860 1.90999 A3 1.58929 0.00130 0.01509 -0.00780 0.00717 1.59646 A4 2.11116 -0.00022 -0.00927 0.00764 -0.00170 2.10946 A5 1.92968 0.00058 0.01164 -0.00487 0.00673 1.93641 A6 1.92701 -0.00030 -0.00136 -0.00091 -0.00223 1.92478 A7 1.91219 -0.00039 -0.00510 0.00129 -0.00386 1.90833 A8 1.92322 -0.00051 -0.00499 0.00232 -0.00276 1.92047 A9 1.58414 0.00105 0.01015 -0.00464 0.00547 1.58961 A10 2.11328 -0.00015 -0.00725 0.00626 -0.00107 2.11220 A11 1.92319 0.00016 0.00543 -0.00474 0.00072 1.92391 A12 1.93518 0.00013 0.00646 -0.00342 0.00304 1.93822 A13 1.59167 0.00165 0.02264 0.00671 0.02750 1.61917 A14 1.51802 -0.00400 -0.04791 0.00578 -0.04012 1.47789 D1 -1.95253 -0.00094 -0.01658 0.00523 -0.01132 -1.96384 D2 1.96638 0.00023 0.00494 -0.00692 -0.00208 1.96430 D3 0.00827 0.00019 0.00186 -0.00297 -0.00106 0.00721 D4 -0.00797 -0.00016 -0.00158 0.00286 0.00124 -0.00673 D5 1.94172 0.00040 0.00622 -0.00016 0.00618 1.94790 D6 -1.95843 0.00036 0.00269 0.00528 0.00799 -1.95044 D7 1.94270 0.00033 0.00717 -0.00375 0.00333 1.94604 D8 -1.97387 -0.00067 -0.01211 0.00811 -0.00395 -1.97782 D9 -0.00825 -0.00019 -0.00184 0.00293 0.00106 -0.00719 D10 0.00796 0.00016 0.00156 -0.00284 -0.00125 0.00670 D11 -1.93289 0.00014 0.00223 -0.00163 0.00060 -1.93229 D12 1.96267 0.00007 0.00138 -0.00283 -0.00142 1.96124 Item Value Threshold Converged? Maximum Force 0.020623 0.000450 NO RMS Force 0.004793 0.000300 NO Maximum Displacement 0.176298 0.001800 NO RMS Displacement 0.049259 0.001200 NO Predicted change in Energy=-3.219417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000853 1.679522 0.444864 2 13 0 0.000715 -1.661454 0.446332 3 17 0 -1.591601 0.014007 0.435781 4 17 0 -0.057835 -2.662694 2.285789 5 17 0 -0.064980 2.716132 2.261870 6 35 0 -0.063573 -2.809880 -1.515849 7 17 0 -0.055143 2.691385 -1.354563 8 35 0 1.833271 0.015650 0.439052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.340977 0.000000 3 Cl 2.303150 2.311439 0.000000 4 Cl 4.716682 2.095116 3.597179 0.000000 5 Cl 2.092889 4.739595 3.600924 5.378884 0.000000 6 Br 4.899292 2.274460 3.757402 3.804490 6.693876 7 Cl 2.065127 4.711003 3.568527 6.474437 3.616532 8 Br 2.476391 2.484148 3.424873 3.763010 3.770759 6 7 8 6 Br 0.000000 7 Cl 5.503635 0.000000 8 Br 3.924701 3.733995 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.982566 -0.238834 -0.237228 2 13 0 -1.270775 0.519619 -0.185783 3 17 0 0.315235 0.048508 -1.799901 4 17 0 -1.832802 2.532640 -0.332006 5 17 0 3.399950 1.290362 -0.418241 6 35 0 -2.833273 -1.132001 -0.123190 7 17 0 2.560893 -2.221085 -0.206051 8 35 0 0.410731 0.226075 1.619033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5594212 0.2680234 0.2384698 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.2284750695 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003883 -0.000867 0.003422 Ang= 0.60 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41078894 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001153718 -0.003270171 0.007517262 2 13 -0.001386752 0.000138339 0.000454808 3 17 0.001693132 -0.000851072 0.000341613 4 17 0.000189044 0.000326052 -0.000059617 5 17 0.000255151 -0.000492472 0.000735785 6 35 0.000139437 0.000026247 -0.000429262 7 17 -0.000039114 0.004684062 -0.008918354 8 35 0.000302820 -0.000560985 0.000357765 ------------------------------------------------------------------- Cartesian Forces: Max 0.008918354 RMS 0.002720321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010067156 RMS 0.001808403 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.38D-03 DEPred=-3.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.4853D-01 9.1443D-01 Trust test= 1.05D+00 RLast= 3.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.08964 0.10282 0.11398 0.11470 Eigenvalues --- 0.14074 0.14147 0.14175 0.14244 0.14857 Eigenvalues --- 0.15240 0.16428 0.16755 0.17899 0.18774 Eigenvalues --- 0.25070 0.25740 0.25750 RFO step: Lambda=-2.70186532D-04 EMin= 8.50376910D-03 Quartic linear search produced a step of -0.17420. Iteration 1 RMS(Cart)= 0.01042487 RMS(Int)= 0.00003745 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00003443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35232 -0.00019 0.00062 -0.00163 -0.00098 4.35134 R2 3.95499 0.00039 0.00030 0.00098 0.00128 3.95627 R3 3.90253 0.01007 0.03420 0.01983 0.05403 3.95655 R4 4.67970 0.00074 -0.02782 0.02850 0.00065 4.68035 R5 4.36799 -0.00122 -0.00054 -0.00630 -0.00681 4.36118 R6 3.95920 -0.00021 0.00019 -0.00088 -0.00069 3.95851 R7 4.29811 0.00035 0.00122 0.00139 0.00260 4.30071 R8 4.69436 0.00000 -0.02804 0.02321 -0.00487 4.68949 A1 1.91818 -0.00023 -0.00012 -0.00137 -0.00151 1.91667 A2 1.90999 0.00054 0.00150 0.00198 0.00348 1.91347 A3 1.59646 -0.00086 -0.00125 -0.00299 -0.00423 1.59223 A4 2.10946 0.00103 0.00030 0.00548 0.00577 2.11523 A5 1.93641 -0.00093 -0.00117 -0.00468 -0.00586 1.93055 A6 1.92478 -0.00005 0.00039 -0.00065 -0.00027 1.92451 A7 1.90833 0.00006 0.00067 0.00021 0.00088 1.90921 A8 1.92047 0.00026 0.00048 0.00051 0.00099 1.92145 A9 1.58961 -0.00046 -0.00095 -0.00070 -0.00166 1.58795 A10 2.11220 0.00050 0.00019 0.00258 0.00276 2.11497 A11 1.92391 -0.00044 -0.00013 -0.00203 -0.00216 1.92176 A12 1.93822 -0.00018 -0.00053 -0.00143 -0.00196 1.93625 A13 1.61917 0.00094 -0.00479 0.00826 0.00360 1.62277 A14 1.47789 0.00038 0.00699 -0.00454 0.00231 1.48021 D1 -1.96384 0.00115 0.00197 0.00383 0.00580 -1.95804 D2 1.96430 -0.00054 0.00036 -0.00420 -0.00384 1.96047 D3 0.00721 -0.00024 0.00018 -0.00267 -0.00248 0.00473 D4 -0.00673 0.00023 -0.00022 0.00254 0.00232 -0.00441 D5 1.94790 -0.00055 -0.00108 -0.00107 -0.00213 1.94577 D6 -1.95044 0.00000 -0.00139 0.00172 0.00033 -1.95011 D7 1.94604 -0.00040 -0.00058 0.00024 -0.00035 1.94569 D8 -1.97782 0.00057 0.00069 0.00439 0.00508 -1.97274 D9 -0.00719 0.00024 -0.00018 0.00265 0.00246 -0.00472 D10 0.00670 -0.00022 0.00022 -0.00252 -0.00230 0.00440 D11 -1.93229 -0.00004 -0.00011 -0.00213 -0.00224 -1.93452 D12 1.96124 -0.00017 0.00025 -0.00252 -0.00227 1.95897 Item Value Threshold Converged? Maximum Force 0.010067 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.044946 0.001800 NO RMS Displacement 0.010426 0.001200 NO Predicted change in Energy=-3.037176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.003555 1.680316 0.446768 2 13 0 -0.001494 -1.663391 0.449117 3 17 0 -1.589645 0.011068 0.440889 4 17 0 -0.056062 -2.664590 2.288305 5 17 0 -0.061960 2.708450 2.269555 6 35 0 -0.061434 -2.807408 -1.517370 7 17 0 -0.053920 2.705045 -1.378348 8 35 0 1.828070 0.013176 0.444359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343708 0.000000 3 Cl 2.302630 2.307835 0.000000 4 Cl 4.719346 2.094753 3.594992 0.000000 5 Cl 2.093567 4.736100 3.599127 5.373076 0.000000 6 Br 4.899067 2.275838 3.756862 3.808357 6.690702 7 Cl 2.093718 4.735568 3.595217 6.502102 3.647913 8 Br 2.476734 2.481572 3.417717 3.757728 3.764048 6 7 8 6 Br 0.000000 7 Cl 5.514211 0.000000 8 Br 3.921007 3.756369 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.984179 -0.233290 -0.239281 2 13 0 -1.273287 0.519508 -0.188353 3 17 0 0.313775 0.054020 -1.797904 4 17 0 -1.839628 2.531168 -0.331427 5 17 0 3.391418 1.306783 -0.415005 6 35 0 -2.828706 -1.140484 -0.121007 7 17 0 2.573771 -2.241935 -0.202097 8 35 0 0.408413 0.232729 1.613825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5566787 0.2683701 0.2378550 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6569496754 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000448 0.000058 -0.001195 Ang= 0.15 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41108837 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000973900 0.000892080 -0.000198974 2 13 -0.001020482 -0.000360568 0.000053901 3 17 0.000927949 -0.000205349 0.000076631 4 17 0.000087509 0.000187179 -0.000020404 5 17 0.000120051 -0.000355736 0.000064011 6 35 0.000063961 0.000142872 -0.000048578 7 17 0.000080312 -0.000227294 -0.000039841 8 35 0.000714601 -0.000073183 0.000113254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020482 RMS 0.000441157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587459 RMS 0.000265998 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.99D-04 DEPred=-3.04D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.4270D+00 1.7104D-01 Trust test= 9.86D-01 RLast= 5.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.08748 0.10325 0.11406 0.11474 Eigenvalues --- 0.13915 0.14057 0.14117 0.14141 0.14729 Eigenvalues --- 0.14988 0.15883 0.16752 0.17913 0.19859 Eigenvalues --- 0.25052 0.25741 0.25788 RFO step: Lambda=-2.08485151D-05 EMin= 8.49010995D-03 Quartic linear search produced a step of 0.02698. Iteration 1 RMS(Cart)= 0.00227748 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35134 -0.00033 -0.00003 -0.00224 -0.00227 4.34907 R2 3.95627 -0.00012 0.00003 -0.00048 -0.00044 3.95582 R3 3.95655 -0.00008 0.00146 -0.00127 0.00019 3.95675 R4 4.68035 0.00056 0.00002 0.00741 0.00743 4.68778 R5 4.36118 -0.00059 -0.00018 -0.00426 -0.00444 4.35673 R6 3.95851 -0.00011 -0.00002 -0.00051 -0.00053 3.95798 R7 4.30071 -0.00003 0.00007 -0.00033 -0.00026 4.30045 R8 4.68949 0.00046 -0.00013 0.00620 0.00607 4.69556 A1 1.91667 -0.00008 -0.00004 -0.00060 -0.00064 1.91602 A2 1.91347 0.00008 0.00009 0.00078 0.00087 1.91434 A3 1.59223 -0.00026 -0.00011 -0.00171 -0.00182 1.59041 A4 2.11523 0.00054 0.00016 0.00383 0.00398 2.11922 A5 1.93055 -0.00038 -0.00016 -0.00296 -0.00313 1.92742 A6 1.92451 -0.00012 -0.00001 -0.00085 -0.00086 1.92365 A7 1.90921 0.00002 0.00002 0.00032 0.00034 1.90955 A8 1.92145 0.00006 0.00003 0.00029 0.00031 1.92177 A9 1.58795 -0.00018 -0.00004 -0.00098 -0.00102 1.58693 A10 2.11497 0.00030 0.00007 0.00217 0.00224 2.11721 A11 1.92176 -0.00021 -0.00006 -0.00141 -0.00147 1.92028 A12 1.93625 -0.00013 -0.00005 -0.00123 -0.00129 1.93497 A13 1.62277 0.00044 0.00010 0.00360 0.00370 1.62647 A14 1.48021 -0.00001 0.00006 -0.00090 -0.00084 1.47937 D1 -1.95804 0.00046 0.00016 0.00251 0.00267 -1.95537 D2 1.96047 -0.00028 -0.00010 -0.00292 -0.00303 1.95744 D3 0.00473 -0.00006 -0.00007 -0.00146 -0.00153 0.00320 D4 -0.00441 0.00006 0.00006 0.00137 0.00143 -0.00298 D5 1.94577 -0.00020 -0.00006 -0.00049 -0.00054 1.94522 D6 -1.95011 0.00010 0.00001 0.00137 0.00137 -1.94874 D7 1.94569 -0.00022 -0.00001 -0.00038 -0.00039 1.94530 D8 -1.97274 0.00026 0.00014 0.00313 0.00327 -1.96947 D9 -0.00472 0.00006 0.00007 0.00146 0.00153 -0.00320 D10 0.00440 -0.00006 -0.00006 -0.00137 -0.00143 0.00297 D11 -1.93452 0.00002 -0.00006 -0.00110 -0.00116 -1.93568 D12 1.95897 -0.00010 -0.00006 -0.00168 -0.00174 1.95723 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.005594 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-1.058834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.005388 1.682465 0.445916 2 13 0 -0.003156 -1.664522 0.449548 3 17 0 -1.587086 0.010700 0.442269 4 17 0 -0.056396 -2.664744 2.288985 5 17 0 -0.061634 2.706927 2.270567 6 35 0 -0.061613 -2.805110 -1.518816 7 17 0 -0.054389 2.703707 -1.381308 8 35 0 1.829662 0.013245 0.446115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346990 0.000000 3 Cl 2.301431 2.305484 0.000000 4 Cl 4.722048 2.094471 3.593240 0.000000 5 Cl 2.093332 4.735937 3.597127 5.371705 0.000000 6 Br 4.899149 2.275700 3.755224 3.810391 6.688944 7 Cl 2.093819 4.736674 3.595397 6.503177 3.651883 8 Br 2.480666 2.484782 3.416752 3.758326 3.763183 6 7 8 6 Br 0.000000 7 Cl 5.510537 0.000000 8 Br 3.921862 3.758684 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985712 -0.235216 -0.241450 2 13 0 -1.274513 0.520213 -0.190402 3 17 0 0.313317 0.054417 -1.795732 4 17 0 -1.839455 2.531984 -0.333335 5 17 0 3.390110 1.307238 -0.416202 6 35 0 -2.827269 -1.141968 -0.120295 7 17 0 2.571102 -2.245144 -0.201584 8 35 0 0.408930 0.235414 1.614882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559421 0.2685235 0.2378638 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6492921948 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000358 -0.000060 0.000014 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110325 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000321007 0.000487524 -0.000220769 2 13 -0.000373261 -0.000114954 0.000026290 3 17 0.000359773 -0.000095249 0.000031234 4 17 0.000041848 0.000087621 0.000013464 5 17 0.000054375 -0.000210903 0.000028969 6 35 0.000027642 0.000079873 -0.000038786 7 17 0.000029147 -0.000209660 0.000099489 8 35 0.000181483 -0.000024253 0.000060111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487524 RMS 0.000187145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318406 RMS 0.000123652 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-05 DEPred=-1.06D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.4270D+00 4.4023D-02 Trust test= 1.41D+00 RLast= 1.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00840 0.06079 0.10395 0.11409 0.11465 Eigenvalues --- 0.12985 0.14035 0.14098 0.14112 0.14387 Eigenvalues --- 0.14935 0.15687 0.16770 0.17922 0.20470 Eigenvalues --- 0.25199 0.25743 0.25770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.83913917D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67805 -0.67805 Iteration 1 RMS(Cart)= 0.00206226 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34907 -0.00013 -0.00154 0.00008 -0.00145 4.34762 R2 3.95582 -0.00008 -0.00030 -0.00019 -0.00049 3.95533 R3 3.95675 -0.00019 0.00013 -0.00114 -0.00101 3.95573 R4 4.68778 0.00014 0.00504 -0.00084 0.00420 4.69198 R5 4.35673 -0.00025 -0.00301 -0.00023 -0.00325 4.35349 R6 3.95798 -0.00003 -0.00036 0.00008 -0.00028 3.95770 R7 4.30045 -0.00001 -0.00018 0.00013 -0.00005 4.30040 R8 4.69556 0.00012 0.00411 -0.00073 0.00338 4.69894 A1 1.91602 -0.00008 -0.00043 -0.00045 -0.00089 1.91514 A2 1.91434 -0.00001 0.00059 -0.00027 0.00032 1.91466 A3 1.59041 -0.00009 -0.00124 -0.00003 -0.00126 1.58914 A4 2.11922 0.00032 0.00270 0.00104 0.00374 2.12296 A5 1.92742 -0.00020 -0.00212 -0.00057 -0.00269 1.92473 A6 1.92365 -0.00006 -0.00058 -0.00005 -0.00063 1.92302 A7 1.90955 0.00000 0.00023 0.00001 0.00024 1.90979 A8 1.92177 0.00000 0.00021 -0.00019 0.00002 1.92178 A9 1.58693 -0.00006 -0.00069 0.00002 -0.00068 1.58625 A10 2.11721 0.00017 0.00152 0.00051 0.00203 2.11923 A11 1.92028 -0.00011 -0.00100 -0.00019 -0.00119 1.91909 A12 1.93497 -0.00008 -0.00087 -0.00030 -0.00117 1.93379 A13 1.62647 0.00015 0.00251 -0.00014 0.00237 1.62884 A14 1.47937 0.00000 -0.00057 0.00015 -0.00042 1.47895 D1 -1.95537 0.00023 0.00181 0.00027 0.00208 -1.95329 D2 1.95744 -0.00013 -0.00205 -0.00053 -0.00259 1.95485 D3 0.00320 -0.00003 -0.00104 -0.00043 -0.00146 0.00174 D4 -0.00298 0.00003 0.00097 0.00040 0.00136 -0.00161 D5 1.94522 -0.00012 -0.00037 -0.00019 -0.00056 1.94467 D6 -1.94874 0.00008 0.00093 0.00070 0.00163 -1.94710 D7 1.94530 -0.00011 -0.00027 0.00023 -0.00004 1.94526 D8 -1.96947 0.00014 0.00222 0.00078 0.00300 -1.96647 D9 -0.00320 0.00003 0.00103 0.00042 0.00146 -0.00173 D10 0.00297 -0.00003 -0.00097 -0.00039 -0.00136 0.00161 D11 -1.93568 0.00001 -0.00078 -0.00038 -0.00117 -1.93685 D12 1.95723 -0.00006 -0.00118 -0.00065 -0.00182 1.95541 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.005478 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-3.431912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.006576 1.683953 0.445069 2 13 0 -0.004397 -1.664969 0.449994 3 17 0 -1.585470 0.010592 0.443563 4 17 0 -0.056485 -2.664625 2.289605 5 17 0 -0.061106 2.705206 2.271273 6 35 0 -0.061511 -2.802211 -1.520315 7 17 0 -0.054735 2.701302 -1.383733 8 35 0 1.830280 0.013420 0.447822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348926 0.000000 3 Cl 2.300662 2.303766 0.000000 4 Cl 4.723869 2.094325 3.591998 0.000000 5 Cl 2.093072 4.734839 3.595157 5.369864 0.000000 6 Br 4.898104 2.275675 3.753815 3.812407 6.686388 7 Cl 2.093283 4.735969 3.594729 6.502814 3.655013 8 Br 2.482886 2.486571 3.415754 3.758188 3.761386 6 7 8 6 Br 0.000000 7 Cl 5.505212 0.000000 8 Br 3.921762 3.759333 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986524 -0.237210 -0.242784 2 13 0 -1.275036 0.521043 -0.191962 3 17 0 0.313094 0.054742 -1.794378 4 17 0 -1.838687 2.533030 -0.334799 5 17 0 3.388698 1.306996 -0.416817 6 35 0 -2.825490 -1.143147 -0.119423 7 17 0 2.567114 -2.247930 -0.200897 8 35 0 0.409403 0.237830 1.615105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553935 0.2687871 0.2379578 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7292968313 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 -0.000050 0.000080 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110694 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000089281 0.000105918 -0.000089504 2 13 0.000042862 0.000023506 0.000004880 3 17 -0.000052384 -0.000025838 0.000000281 4 17 0.000005928 0.000011741 0.000016498 5 17 0.000004096 -0.000061735 0.000023233 6 35 -0.000000406 0.000026579 -0.000012210 7 17 -0.000009797 -0.000078007 0.000040117 8 35 -0.000079580 -0.000002164 0.000016705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105918 RMS 0.000047038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108391 RMS 0.000038679 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.69D-06 DEPred=-3.43D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2318D-02 Trust test= 1.08D+00 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00831 0.05977 0.10451 0.11414 0.11463 Eigenvalues --- 0.12213 0.14025 0.14083 0.14104 0.14312 Eigenvalues --- 0.15000 0.15791 0.16790 0.17947 0.19291 Eigenvalues --- 0.25472 0.25728 0.25833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.29793844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74535 -1.23117 0.48582 Iteration 1 RMS(Cart)= 0.00094500 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34762 0.00004 0.00002 0.00033 0.00035 4.34797 R2 3.95533 -0.00001 -0.00015 0.00007 -0.00008 3.95525 R3 3.95573 -0.00007 -0.00085 0.00037 -0.00048 3.95525 R4 4.69198 -0.00006 -0.00048 -0.00008 -0.00057 4.69141 R5 4.35349 0.00000 -0.00026 0.00003 -0.00023 4.35325 R6 3.95770 0.00001 0.00005 -0.00001 0.00005 3.95775 R7 4.30040 0.00000 0.00009 -0.00010 -0.00001 4.30039 R8 4.69894 -0.00006 -0.00043 -0.00017 -0.00060 4.69834 A1 1.91514 -0.00005 -0.00035 -0.00024 -0.00058 1.91455 A2 1.91466 -0.00005 -0.00019 -0.00016 -0.00034 1.91432 A3 1.58914 0.00002 -0.00006 0.00005 0.00000 1.58914 A4 2.12296 0.00011 0.00085 0.00039 0.00124 2.12420 A5 1.92473 -0.00005 -0.00049 -0.00021 -0.00070 1.92403 A6 1.92302 -0.00001 -0.00005 0.00006 0.00001 1.92302 A7 1.90979 -0.00001 0.00002 0.00000 0.00002 1.90981 A8 1.92178 -0.00003 -0.00014 -0.00013 -0.00026 1.92152 A9 1.58625 0.00003 -0.00001 0.00014 0.00013 1.58638 A10 2.11923 0.00005 0.00042 0.00012 0.00054 2.11978 A11 1.91909 -0.00002 -0.00017 -0.00003 -0.00020 1.91889 A12 1.93379 -0.00003 -0.00025 -0.00010 -0.00035 1.93344 A13 1.62884 -0.00005 -0.00003 -0.00017 -0.00020 1.62864 A14 1.47895 -0.00001 0.00010 -0.00002 0.00008 1.47903 D1 -1.95329 0.00005 0.00025 0.00000 0.00025 -1.95304 D2 1.95485 -0.00001 -0.00046 -0.00019 -0.00065 1.95420 D3 0.00174 -0.00001 -0.00035 -0.00025 -0.00059 0.00114 D4 -0.00161 0.00001 0.00032 0.00023 0.00055 -0.00106 D5 1.94467 -0.00005 -0.00015 -0.00004 -0.00019 1.94447 D6 -1.94710 0.00005 0.00055 0.00037 0.00092 -1.94618 D7 1.94526 -0.00001 0.00016 0.00027 0.00043 1.94569 D8 -1.96647 0.00003 0.00064 0.00032 0.00097 -1.96551 D9 -0.00173 0.00001 0.00035 0.00025 0.00059 -0.00114 D10 0.00161 -0.00001 -0.00032 -0.00023 -0.00055 0.00106 D11 -1.93685 0.00000 -0.00031 -0.00028 -0.00059 -1.93744 D12 1.95541 -0.00003 -0.00051 -0.00033 -0.00084 1.95456 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003202 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-1.241935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.006471 1.684016 0.444782 2 13 0 -0.004513 -1.664630 0.450219 3 17 0 -1.585666 0.010686 0.444115 4 17 0 -0.056378 -2.664588 2.289701 5 17 0 -0.060788 2.704489 2.271378 6 35 0 -0.061301 -2.800517 -1.520873 7 17 0 -0.054864 2.699724 -1.384635 8 35 0 1.829981 0.013488 0.448589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348651 0.000000 3 Cl 2.300846 2.303642 0.000000 4 Cl 4.724042 2.094350 3.591936 0.000000 5 Cl 2.093029 4.733814 3.594540 5.369110 0.000000 6 Br 4.896717 2.275668 3.753362 3.813001 6.684778 7 Cl 2.093029 4.734640 3.594246 6.502045 3.656021 8 Br 2.482586 2.486253 3.415652 3.757677 3.760193 6 7 8 6 Br 0.000000 7 Cl 5.501932 0.000000 8 Br 3.921014 3.758885 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986296 -0.237899 -0.242595 2 13 0 -1.274749 0.521385 -0.192205 3 17 0 0.313129 0.054782 -1.794607 4 17 0 -1.838349 2.533394 -0.335286 5 17 0 3.388085 1.306579 -0.416794 6 35 0 -2.824351 -1.143556 -0.118919 7 17 0 2.564778 -2.248956 -0.200405 8 35 0 0.409492 0.238873 1.614718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552452 0.2689627 0.2380512 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7854145601 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 -0.000011 0.000048 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110728 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000054367 0.000026304 -0.000017174 2 13 0.000022662 0.000013000 0.000010955 3 17 -0.000054054 -0.000016248 -0.000002284 4 17 0.000001447 0.000000721 0.000002312 5 17 -0.000000368 -0.000014448 0.000015465 6 35 -0.000003330 0.000004326 -0.000008894 7 17 -0.000008923 -0.000014318 -0.000006462 8 35 -0.000011803 0.000000663 0.000006082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054367 RMS 0.000019369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034329 RMS 0.000015401 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.41D-07 DEPred=-1.24D-07 R= 2.75D+00 Trust test= 2.75D+00 RLast= 3.01D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00783 0.05847 0.06994 0.11082 0.11441 Eigenvalues --- 0.11496 0.13898 0.14032 0.14089 0.14156 Eigenvalues --- 0.14783 0.15188 0.16795 0.17766 0.19466 Eigenvalues --- 0.24017 0.25750 0.25838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.70034578D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86291 -1.23495 0.59124 -0.21921 Iteration 1 RMS(Cart)= 0.00058249 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34797 0.00003 0.00034 0.00013 0.00047 4.34844 R2 3.95525 0.00001 0.00001 0.00001 0.00003 3.95528 R3 3.95525 0.00000 0.00001 -0.00007 -0.00006 3.95519 R4 4.69141 -0.00002 -0.00042 0.00007 -0.00035 4.69106 R5 4.35325 0.00001 0.00003 0.00001 0.00004 4.35329 R6 3.95775 0.00000 0.00003 -0.00001 0.00002 3.95777 R7 4.30039 0.00001 -0.00005 0.00014 0.00009 4.30048 R8 4.69834 -0.00001 -0.00045 0.00015 -0.00030 4.69804 A1 1.91455 -0.00002 -0.00031 -0.00003 -0.00034 1.91421 A2 1.91432 -0.00002 -0.00022 -0.00007 -0.00029 1.91403 A3 1.58914 0.00002 0.00007 0.00005 0.00012 1.58926 A4 2.12420 0.00003 0.00055 0.00003 0.00058 2.12478 A5 1.92403 -0.00002 -0.00028 -0.00001 -0.00030 1.92374 A6 1.92302 0.00000 0.00005 0.00003 0.00008 1.92310 A7 1.90981 0.00000 0.00000 0.00001 0.00001 1.90982 A8 1.92152 -0.00001 -0.00017 -0.00003 -0.00020 1.92132 A9 1.58638 0.00003 0.00014 0.00006 0.00020 1.58658 A10 2.11978 0.00001 0.00021 -0.00002 0.00019 2.11996 A11 1.91889 -0.00001 -0.00005 0.00000 -0.00005 1.91884 A12 1.93344 -0.00001 -0.00015 -0.00001 -0.00016 1.93328 A13 1.62864 -0.00003 -0.00024 -0.00005 -0.00030 1.62834 A14 1.47903 -0.00001 0.00004 -0.00006 -0.00002 1.47901 D1 -1.95304 0.00001 0.00003 -0.00010 -0.00008 -1.95312 D2 1.95420 0.00000 -0.00026 -0.00006 -0.00032 1.95388 D3 0.00114 0.00000 -0.00030 -0.00010 -0.00040 0.00074 D4 -0.00106 0.00000 0.00028 0.00009 0.00038 -0.00069 D5 1.94447 -0.00002 -0.00008 0.00008 0.00000 1.94448 D6 -1.94618 0.00002 0.00049 0.00014 0.00063 -1.94555 D7 1.94569 0.00000 0.00030 0.00013 0.00043 1.94612 D8 -1.96551 0.00000 0.00044 0.00009 0.00052 -1.96498 D9 -0.00114 0.00000 0.00030 0.00010 0.00040 -0.00074 D10 0.00106 0.00000 -0.00028 -0.00009 -0.00037 0.00069 D11 -1.93744 -0.00001 -0.00033 -0.00013 -0.00046 -1.93790 D12 1.95456 -0.00001 -0.00043 -0.00010 -0.00053 1.95403 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001938 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-4.976327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.006297 1.683989 0.444660 2 13 0 -0.004522 -1.664385 0.450374 3 17 0 -1.585926 0.010725 0.444522 4 17 0 -0.056343 -2.664757 2.289644 5 17 0 -0.060639 2.704294 2.271366 6 35 0 -0.061221 -2.799491 -1.521222 7 17 0 -0.055009 2.698774 -1.385223 8 35 0 1.829957 0.013519 0.449154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348379 0.000000 3 Cl 2.301095 2.303664 0.000000 4 Cl 4.724199 2.094359 3.591977 0.000000 5 Cl 2.093043 4.733342 3.594325 5.369084 0.000000 6 Br 4.895846 2.275714 3.753158 3.813250 6.683965 7 Cl 2.092996 4.733827 3.594062 6.501700 3.656598 8 Br 2.482402 2.486096 3.415887 3.757484 3.759665 6 7 8 6 Br 0.000000 7 Cl 5.499950 0.000000 8 Br 3.920709 3.758806 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986109 -0.238246 -0.242376 2 13 0 -1.274539 0.521566 -0.192329 3 17 0 0.313131 0.054738 -1.794904 4 17 0 -1.838394 2.533487 -0.335780 5 17 0 3.387909 1.306200 -0.416949 6 35 0 -2.823653 -1.143870 -0.118564 7 17 0 2.563381 -2.249613 -0.200031 8 35 0 0.409571 0.239728 1.614606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551265 0.2690507 0.2381008 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7986303314 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 -0.000009 0.000022 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110734 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000010169 0.000002183 0.000003177 2 13 -0.000007306 0.000000202 0.000001525 3 17 -0.000012025 -0.000007205 -0.000001959 4 17 0.000001666 -0.000001909 -0.000002655 5 17 0.000000791 0.000001381 0.000000999 6 35 -0.000001771 0.000000689 0.000001858 7 17 -0.000003440 0.000001385 -0.000003328 8 35 0.000011916 0.000003274 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012025 RMS 0.000004899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010310 RMS 0.000003844 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.72D-08 DEPred=-4.98D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.84D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00734 0.05741 0.06716 0.11123 0.11458 Eigenvalues --- 0.11496 0.13307 0.14041 0.14087 0.14203 Eigenvalues --- 0.14519 0.15407 0.16810 0.17735 0.19632 Eigenvalues --- 0.22615 0.25729 0.25771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.44323 -0.70041 0.31302 -0.08286 0.02701 Iteration 1 RMS(Cart)= 0.00015636 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34844 0.00001 0.00010 0.00003 0.00013 4.34857 R2 3.95528 0.00000 0.00002 -0.00001 0.00001 3.95529 R3 3.95519 0.00000 0.00003 -0.00002 0.00001 3.95520 R4 4.69106 0.00000 0.00003 -0.00001 0.00001 4.69107 R5 4.35329 0.00000 0.00002 -0.00003 -0.00001 4.35329 R6 3.95777 0.00000 -0.00001 0.00000 -0.00001 3.95776 R7 4.30048 0.00000 0.00005 -0.00007 -0.00002 4.30045 R8 4.69804 0.00001 0.00005 0.00005 0.00009 4.69813 A1 1.91421 0.00000 -0.00004 0.00001 -0.00003 1.91418 A2 1.91403 -0.00001 -0.00005 -0.00002 -0.00007 1.91396 A3 1.58926 0.00001 0.00003 0.00001 0.00004 1.58930 A4 2.12478 0.00000 0.00004 -0.00001 0.00003 2.12482 A5 1.92374 0.00000 -0.00002 0.00001 -0.00001 1.92373 A6 1.92310 0.00000 0.00002 0.00001 0.00003 1.92313 A7 1.90982 0.00000 0.00001 0.00003 0.00003 1.90985 A8 1.92132 0.00000 -0.00003 0.00000 -0.00003 1.92129 A9 1.58658 0.00001 0.00005 0.00001 0.00005 1.58663 A10 2.11996 0.00000 0.00000 -0.00001 -0.00002 2.11995 A11 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A12 1.93328 0.00000 -0.00001 -0.00001 -0.00002 1.93327 A13 1.62834 -0.00001 -0.00005 -0.00001 -0.00005 1.62829 A14 1.47901 -0.00001 -0.00003 -0.00001 -0.00004 1.47897 D1 -1.95312 0.00000 -0.00005 -0.00007 -0.00012 -1.95324 D2 1.95388 0.00000 -0.00004 -0.00004 -0.00008 1.95380 D3 0.00074 0.00000 -0.00007 -0.00005 -0.00012 0.00062 D4 -0.00069 0.00000 0.00006 0.00005 0.00011 -0.00057 D5 1.94448 0.00000 0.00003 0.00006 0.00010 1.94457 D6 -1.94555 0.00000 0.00009 0.00007 0.00016 -1.94539 D7 1.94612 0.00000 0.00009 0.00006 0.00014 1.94626 D8 -1.96498 0.00000 0.00006 0.00006 0.00012 -1.96486 D9 -0.00074 0.00000 0.00007 0.00005 0.00012 -0.00062 D10 0.00069 0.00000 -0.00006 -0.00005 -0.00011 0.00057 D11 -1.93790 -0.00001 -0.00009 -0.00008 -0.00017 -1.93806 D12 1.95403 0.00000 -0.00007 -0.00005 -0.00012 1.95391 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.781167D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,5) 2.093 -DE/DX = 0.0 ! ! R3 R(1,7) 2.093 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4824 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3037 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0944 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2757 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4861 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.676 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.6658 -DE/DX = 0.0 ! ! A3 A(3,1,8) 91.0579 -DE/DX = 0.0 ! ! A4 A(5,1,7) 121.7411 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.222 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.1857 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4248 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.0837 -DE/DX = 0.0 ! ! A9 A(3,2,8) 90.9041 -DE/DX = 0.0 ! ! A10 A(4,2,6) 121.465 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.9416 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.769 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.297 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7409 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -111.9053 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 111.9492 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 0.0423 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -0.0393 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 111.4103 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -111.4719 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 111.5044 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -112.5853 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -0.0422 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 0.0393 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) -111.0334 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 111.9578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.006297 1.683989 0.444660 2 13 0 -0.004522 -1.664385 0.450374 3 17 0 -1.585926 0.010725 0.444522 4 17 0 -0.056343 -2.664757 2.289644 5 17 0 -0.060639 2.704294 2.271366 6 35 0 -0.061221 -2.799491 -1.521222 7 17 0 -0.055009 2.698774 -1.385223 8 35 0 1.829957 0.013519 0.449154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348379 0.000000 3 Cl 2.301095 2.303664 0.000000 4 Cl 4.724199 2.094359 3.591977 0.000000 5 Cl 2.093043 4.733342 3.594325 5.369084 0.000000 6 Br 4.895846 2.275714 3.753158 3.813250 6.683965 7 Cl 2.092996 4.733827 3.594062 6.501700 3.656598 8 Br 2.482402 2.486096 3.415887 3.757484 3.759665 6 7 8 6 Br 0.000000 7 Cl 5.499950 0.000000 8 Br 3.920709 3.758806 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986109 -0.238246 -0.242376 2 13 0 -1.274539 0.521566 -0.192329 3 17 0 0.313131 0.054738 -1.794904 4 17 0 -1.838394 2.533487 -0.335780 5 17 0 3.387909 1.306200 -0.416949 6 35 0 -2.823653 -1.143870 -0.118564 7 17 0 2.563381 -2.249613 -0.200031 8 35 0 0.409571 0.239728 1.614606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551265 0.2690507 0.2381008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22618 -7.22598 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80029 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50588 -0.49655 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05434 -0.03101 0.01314 0.01841 Alpha virt. eigenvalues -- 0.02904 0.02972 0.04920 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15640 0.17578 0.18224 Alpha virt. eigenvalues -- 0.20599 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36735 0.39390 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57058 0.58874 0.59654 0.60945 Alpha virt. eigenvalues -- 0.61459 0.62791 0.64015 0.64566 0.65288 Alpha virt. eigenvalues -- 0.66669 0.68795 0.74485 0.81036 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87226 0.91799 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97547 1.00929 1.05248 1.09471 Alpha virt. eigenvalues -- 1.23095 1.24787 1.27591 19.27172 19.58395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287454 -0.041112 0.196628 -0.004827 0.418356 -0.002389 2 Al -0.041112 11.308392 0.191298 0.413450 -0.004087 0.443720 3 Cl 0.196628 0.191298 16.897072 -0.018484 -0.018348 -0.018322 4 Cl -0.004827 0.413450 -0.018484 16.829574 0.000043 -0.017223 5 Cl 0.418356 -0.004087 -0.018348 0.000043 16.823083 -0.000002 6 Br -0.002389 0.443720 -0.018322 -0.017223 -0.000002 6.761890 7 Cl 0.417705 -0.004021 -0.018447 -0.000002 -0.017294 0.000020 8 Br 0.220227 0.216872 -0.048829 -0.017843 -0.017779 -0.017945 7 8 1 Al 0.417705 0.220227 2 Al -0.004021 0.216872 3 Cl -0.018447 -0.048829 4 Cl -0.000002 -0.017843 5 Cl -0.017294 -0.017779 6 Br 0.000020 -0.017945 7 Cl 16.822982 -0.017895 8 Br -0.017895 6.802609 Mulliken charges: 1 1 Al 0.507959 2 Al 0.475488 3 Cl -0.162569 4 Cl -0.184688 5 Cl -0.183972 6 Br -0.149750 7 Cl -0.183049 8 Br -0.119418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507959 2 Al 0.475488 3 Cl -0.162569 4 Cl -0.184688 5 Cl -0.183972 6 Br -0.149750 7 Cl -0.183049 8 Br -0.119418 Electronic spatial extent (au): = 3152.7134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1137 Y= 0.0635 Z= -0.0421 Tot= 0.1369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2269 YY= -114.3353 ZZ= -103.5579 XY= 0.2109 XZ= 0.3009 YZ= 0.5624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8535 YY= -2.9619 ZZ= 7.8155 XY= 0.2109 XZ= 0.3009 YZ= 0.5624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4460 YYY= -34.6670 ZZZ= 48.6169 XYY= -30.2460 XXY= -11.2740 XXZ= 21.1751 XZZ= -26.4064 YZZ= -10.2347 YYZ= 19.2094 XYZ= -0.1748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.0257 YYYY= -1300.6067 ZZZZ= -635.6180 XXXY= 117.4982 XXXZ= 41.7950 YYYX= 138.7170 YYYZ= 17.4546 ZZZX= 32.4947 ZZZY= 18.6479 XXYY= -734.0702 XXZZ= -583.5478 YYZZ= -327.3696 XXYZ= 8.1918 YYXZ= 10.8169 ZZXY= 33.8330 N-N= 7.907986303314D+02 E-N=-7.165652288353D+03 KE= 2.329886830721D+03 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\12-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 optimisation3\\0,1\Al,-0.006297311,1.6839887801 ,0.4446603757\Al,-0.0045215304,-1.6643852497,0.4503743698\Cl,-1.585926 226,0.0107252007,0.4445224857\Cl,-0.0563426993,-2.6647565518,2.2896437 402\Cl,-0.060638827,2.7042943341,2.2713662525\Br,-0.0612211581,-2.7994 911888,-1.5212221579\Cl,-0.0550087639,2.6987735198,-1.3852227783\Br,1. 8299565157,0.0135188157,0.4491543023\\Version=ES64L-G09RevD.01\State=1 -A\HF=-2352.4111073\RMSD=2.926e-09\RMSF=4.899e-06\Dipole=-0.0139977,0. 0381781,0.0352966\Quadrupole=5.8379736,-3.6075496,-2.230424,-0.022972, -0.0100849,-0.1733542\PG=C01 [X(Al2Br2Cl4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 5 minutes 52.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 16:44:45 2014.