Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89440/Gau-26383.inp" -scrdir="/home/scan-user-1/run/89440/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26384. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647373.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 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; --------------------- Isomer 1 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.25988 1.9749 0.21921 Br 2.80317 0.43171 0.21948 Al 1.25993 0.43171 0.21948 Al 2.80311 1.9749 0.21948 Cl 0.34644 -0.48239 2.04911 Cl 0.34578 -0.48268 -1.60969 Cl 3.71674 2.88935 2.04886 Cl 3.71711 2.88855 -1.61013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,5) 2.24 estimate D2E/DX2 ! ! R6 R(3,6) 2.24 estimate D2E/DX2 ! ! R7 R(4,7) 2.24 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A3 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A4 A(1,3,5) 114.0925 estimate D2E/DX2 ! ! A5 A(1,3,6) 114.0826 estimate D2E/DX2 ! ! A6 A(2,3,5) 114.0671 estimate D2E/DX2 ! ! A7 A(2,3,6) 114.0856 estimate D2E/DX2 ! ! A8 A(5,3,6) 109.5109 estimate D2E/DX2 ! ! A9 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! A10 A(1,4,7) 114.0802 estimate D2E/DX2 ! ! A11 A(1,4,8) 114.0724 estimate D2E/DX2 ! ! A12 A(2,4,7) 114.093 estimate D2E/DX2 ! ! A13 A(2,4,8) 114.0706 estimate D2E/DX2 ! ! A14 A(7,4,8) 109.5196 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 116.5243 estimate D2E/DX2 ! ! D3 D(4,1,3,6) -116.5628 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(3,1,4,7) -116.5508 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 116.544 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(4,2,3,5) -116.547 estimate D2E/DX2 ! ! D9 D(4,2,3,6) 116.5601 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(3,2,4,7) 116.5393 estimate D2E/DX2 ! ! D12 D(3,2,4,8) -116.5456 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 35 0 1.259883 1.974897 0.219206 2 35 0 2.803173 0.431710 0.219476 3 13 0 1.259926 0.431710 0.219476 4 13 0 2.803112 1.974900 0.219476 5 17 0 0.346441 -0.482389 2.049112 6 17 0 0.345781 -0.482676 -1.609687 7 17 0 3.716743 2.889348 2.048864 8 17 0 3.717106 2.888546 -1.610133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.182469 0.000000 3 Al 1.543187 1.543247 0.000000 4 Al 1.543229 1.543190 2.182397 0.000000 5 Cl 3.197059 3.196667 2.240000 3.926967 0.000000 6 Cl 3.196888 3.196985 2.240000 3.927339 3.658799 7 Cl 3.196879 3.197070 3.927162 2.240000 4.767341 8 Cl 3.196744 3.196683 3.926989 2.240000 6.009547 6 7 8 6 Cl 0.000000 7 Cl 6.009903 0.000000 8 Cl 4.767700 3.658997 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 35 0 -0.000111 -0.000185 1.091258 2 35 0 0.000047 -0.000022 -1.091211 3 13 0 1.091172 0.000045 0.000146 4 13 0 -1.091226 0.000017 -0.000083 5 17 0 2.383445 1.829698 -0.000241 6 17 0 2.384162 -1.829101 0.000203 7 17 0 -2.383896 1.829390 0.000268 8 17 0 -2.383538 -1.829608 -0.000376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 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 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 2 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 3 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 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 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 **** 2 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 **** 3 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 **** 4 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 **** 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 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 861.8614201845 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2350.38199065 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** 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 -- -101.52211-101.52210-101.52210-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17567 -9.45426 -9.45422 -9.45421 -9.45420 Alpha occ. eigenvalues -- -7.21387 -7.21386 -7.21385 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20929 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36353 -4.36199 -2.92391 Alpha occ. eigenvalues -- -2.91946 -2.91775 -2.91476 -2.88816 -2.88738 Alpha occ. eigenvalues -- -1.20068 -0.97029 -0.82439 -0.81639 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65320 -0.64773 -0.64064 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39945 -0.39307 -0.39026 Alpha occ. eigenvalues -- -0.36483 -0.34941 -0.34274 -0.33859 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32166 -0.32081 Alpha virt. eigenvalues -- -0.05319 -0.00285 0.00995 0.01674 0.02198 Alpha virt. eigenvalues -- 0.03441 0.05183 0.05490 0.08803 0.08853 Alpha virt. eigenvalues -- 0.11936 0.13935 0.14079 0.19227 0.20069 Alpha virt. eigenvalues -- 0.20245 0.25119 0.27399 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30525 0.35637 0.35705 0.35778 0.39146 Alpha virt. eigenvalues -- 0.41963 0.43016 0.43490 0.44375 0.46760 Alpha virt. eigenvalues -- 0.51818 0.52029 0.53743 0.54499 0.55868 Alpha virt. eigenvalues -- 0.57750 0.58765 0.60221 0.61119 0.65458 Alpha virt. eigenvalues -- 0.67137 0.69303 0.70423 0.71295 0.85289 Alpha virt. eigenvalues -- 0.86447 0.86713 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89720 0.89814 0.90135 Alpha virt. eigenvalues -- 0.91637 0.92157 0.95071 0.95730 0.97844 Alpha virt. eigenvalues -- 0.99947 1.05486 1.13792 1.15982 1.18293 Alpha virt. eigenvalues -- 1.21096 1.28569 1.29863 19.92473 20.66958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 5.287058 -0.489407 0.357598 0.357680 -0.031338 -0.031361 2 Br -0.489407 5.287046 0.357689 0.357624 -0.031386 -0.031349 3 Al 0.357598 0.357689 13.643796 -0.977906 0.376922 0.376958 4 Al 0.357680 0.357624 -0.977906 13.643781 -0.011204 -0.011221 5 Cl -0.031338 -0.031386 0.376922 -0.011204 16.967824 -0.020795 6 Cl -0.031361 -0.031349 0.376958 -0.011221 -0.020795 16.967780 7 Cl -0.031363 -0.031339 -0.011217 0.376960 0.000002 -0.000081 8 Cl -0.031369 -0.031378 -0.011193 0.376887 -0.000081 0.000003 7 8 1 Br -0.031363 -0.031369 2 Br -0.031339 -0.031378 3 Al -0.011217 -0.011193 4 Al 0.376960 0.376887 5 Cl 0.000002 -0.000081 6 Cl -0.000081 0.000003 7 Cl 16.967744 -0.020783 8 Cl -0.020783 16.967868 Mulliken charges: 1 1 Br 1.612502 2 Br 1.612501 3 Al -1.112647 4 Al -1.112600 5 Cl -0.249945 6 Cl -0.249935 7 Cl -0.249923 8 Cl -0.249953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.612502 2 Br 1.612501 3 Al -1.112647 4 Al -1.112600 5 Cl -0.249945 6 Cl -0.249935 7 Cl -0.249923 8 Cl -0.249953 Electronic spatial extent (au): = 2612.5533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4910 YY= -115.8106 ZZ= -94.7992 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4574 YY= -3.7770 ZZ= 17.2344 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= -0.0117 ZZZ= 0.0024 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0013 XZZ= -0.0013 YZZ= -0.0038 YYZ= 0.0006 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.7609 YYYY= -1200.3477 ZZZZ= -305.7502 XXXY= -0.0039 XXXZ= -0.0125 YYYX= -0.0163 YYYZ= -0.0087 ZZZX= -0.0065 ZZZY= -0.0078 XXYY= -597.0062 XXZZ= -397.2751 YYZZ= -249.7947 XXYZ= -0.0047 YYXZ= -0.0068 ZZXY= -0.0011 N-N= 8.618614201845D+02 E-N=-7.306517757483D+03 KE= 2.335969263242D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. 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 35 -1.178458611 1.178553495 -0.000354379 2 35 1.178399777 -1.178548147 0.000048646 3 13 -0.996306898 -0.996582472 0.000171749 4 13 0.996363526 0.996559267 0.000143933 5 17 0.010565836 0.010590615 -0.020309824 6 17 0.010588153 0.010590139 0.020306724 7 17 -0.010577826 -0.010595267 -0.020315622 8 17 -0.010573957 -0.010567630 0.020308774 ------------------------------------------------------------------- Cartesian Forces: Max 1.178553495 RMS 0.630131448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076980625 RMS 0.372424267 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 --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.61607661D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04439036 RMS(Int)= 0.00049866 Iteration 2 RMS(Cart)= 0.00071620 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 1.07698 0.00000 0.14713 0.14713 3.06333 R2 2.91628 1.07683 0.00000 0.14713 0.14713 3.06341 R3 2.91631 1.07678 0.00000 0.14712 0.14712 3.06344 R4 2.91621 1.07698 0.00000 0.14713 0.14713 3.06334 R5 4.23299 -0.02522 0.00000 -0.00568 -0.00568 4.22731 R6 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R7 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R8 4.23299 -0.02521 0.00000 -0.00568 -0.00568 4.22731 A1 1.57077 -0.12566 0.00000 -0.02722 -0.02723 1.54354 A2 1.57076 -0.12564 0.00000 -0.02722 -0.02723 1.54353 A3 1.57082 0.12566 0.00000 0.02722 0.02723 1.59805 A4 1.99129 -0.02946 0.00000 -0.00629 -0.00630 1.98499 A5 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A6 1.99085 -0.02945 0.00000 -0.00629 -0.00630 1.98455 A7 1.99117 -0.02946 0.00000 -0.00629 -0.00630 1.98487 A8 1.91132 0.00436 0.00000 0.00064 0.00058 1.91191 A9 1.57083 0.12564 0.00000 0.02722 0.02723 1.59806 A10 1.99107 -0.02947 0.00000 -0.00629 -0.00630 1.98477 A11 1.99094 -0.02943 0.00000 -0.00628 -0.00629 1.98465 A12 1.99130 -0.02947 0.00000 -0.00629 -0.00630 1.98500 A13 1.99091 -0.02942 0.00000 -0.00628 -0.00629 1.98462 A14 1.91148 0.00434 0.00000 0.00064 0.00058 1.91206 D1 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D2 2.03373 0.02331 0.00000 0.00518 0.00515 2.03888 D3 -2.03440 -0.02326 0.00000 -0.00517 -0.00514 -2.03954 D4 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D5 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03933 D6 2.03408 0.02328 0.00000 0.00517 0.00514 2.03922 D7 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D8 -2.03413 -0.02325 0.00000 -0.00516 -0.00514 -2.03927 D9 2.03436 0.02327 0.00000 0.00517 0.00514 2.03950 D10 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D11 2.03399 0.02329 0.00000 0.00517 0.00515 2.03914 D12 -2.03410 -0.02327 0.00000 -0.00517 -0.00514 -2.03925 Item Value Threshold Converged? Maximum Force 1.076981 0.000450 NO RMS Force 0.372424 0.000300 NO Maximum Displacement 0.094278 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-5.924585D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.209994 2.024782 0.219193 2 35 0 2.853062 0.381823 0.219479 3 13 0 1.232110 0.403887 0.219478 4 13 0 2.830929 2.002721 0.219473 5 17 0 0.320227 -0.508600 2.047038 6 17 0 0.319568 -0.508899 -1.607604 7 17 0 3.742957 2.915560 2.046784 8 17 0 3.743320 2.914772 -1.608053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.323572 0.000000 3 Al 1.621046 1.621102 0.000000 4 Al 1.621085 1.621049 2.261082 0.000000 5 Cl 3.248189 3.247781 2.236994 3.993789 0.000000 6 Cl 3.248012 3.248109 2.236993 3.994168 3.654642 7 Cl 3.247996 3.248197 3.993983 2.236993 4.841482 8 Cl 3.247869 3.247809 3.993818 2.236995 6.066031 6 7 8 6 Cl 0.000000 7 Cl 6.066388 0.000000 8 Cl 4.841859 3.654837 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 35 0 -0.000118 -0.000200 1.161810 2 35 0 0.000055 -0.000014 -1.161763 3 13 0 1.130514 0.000042 0.000147 4 13 0 -1.130567 0.000022 -0.000086 5 17 0 2.420527 1.827611 -0.000220 6 17 0 2.421229 -1.827031 0.000192 7 17 0 -2.420956 1.827324 0.000270 8 17 0 -2.420630 -1.827512 -0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430702 0.4587086 0.3727570 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 848.1650288244 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-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 -0.000003 0.000001 0.000003 Ang= 0.00 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=31230353. 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) = -2350.94478249 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. 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 35 -0.875070711 0.875128230 -0.000260619 2 35 0.875026105 -0.875122520 0.000036351 3 13 -0.747949834 -0.748158950 0.000131518 4 13 0.747992489 0.748136346 0.000101393 5 17 0.010560254 0.010583547 -0.020009613 6 17 0.010581011 0.010583478 0.020006282 7 17 -0.010571213 -0.010587801 -0.020014655 8 17 -0.010568102 -0.010562330 0.020009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.875128230 RMS 0.470105311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801996152 RMS 0.276889162 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= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05802385 RMS(Int)= 0.03200824 Iteration 2 RMS(Cart)= 0.03053063 RMS(Int)= 0.00012739 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06333 0.80200 0.29426 0.00000 0.29426 3.35760 R2 3.06341 0.80189 0.29425 0.00000 0.29425 3.35766 R3 3.06344 0.80186 0.29425 0.00000 0.29425 3.35769 R4 3.06334 0.80199 0.29426 0.00000 0.29426 3.35760 R5 4.22731 -0.02497 -0.01136 0.00000 -0.01136 4.21594 R6 4.22730 -0.02498 -0.01136 0.00000 -0.01136 4.21594 R7 4.22730 -0.02498 -0.01137 0.00000 -0.01137 4.21594 R8 4.22731 -0.02496 -0.01136 0.00000 -0.01136 4.21595 A1 1.54354 -0.08216 -0.05445 0.00000 -0.05448 1.48906 A2 1.54353 -0.08215 -0.05445 0.00000 -0.05448 1.48905 A3 1.59805 0.08216 0.05445 0.00000 0.05448 1.65253 A4 1.98499 -0.01963 -0.01260 0.00000 -0.01267 1.97232 A5 1.98482 -0.01963 -0.01260 0.00000 -0.01267 1.97215 A6 1.98455 -0.01962 -0.01260 0.00000 -0.01267 1.97188 A7 1.98487 -0.01962 -0.01260 0.00000 -0.01267 1.97220 A8 1.91191 0.00346 0.00117 0.00000 0.00081 1.91271 A9 1.59806 0.08215 0.05445 0.00000 0.05448 1.65254 A10 1.98477 -0.01963 -0.01260 0.00000 -0.01268 1.97210 A11 1.98465 -0.01960 -0.01259 0.00000 -0.01266 1.97199 A12 1.98500 -0.01964 -0.01261 0.00000 -0.01268 1.97232 A13 1.98462 -0.01960 -0.01258 0.00000 -0.01266 1.97196 A14 1.91206 0.00344 0.00116 0.00000 0.00080 1.91286 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D2 2.03888 0.01466 0.01030 0.00000 0.01014 2.04902 D3 -2.03954 -0.01462 -0.01028 0.00000 -0.01012 -2.04966 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D5 -2.03933 -0.01462 -0.01028 0.00000 -0.01012 -2.04945 D6 2.03922 0.01463 0.01028 0.00000 0.01013 2.04934 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D8 -2.03927 -0.01461 -0.01027 0.00000 -0.01011 -2.04938 D9 2.03950 0.01462 0.01028 0.00000 0.01012 2.04962 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D11 2.03914 0.01464 0.01029 0.00000 0.01013 2.04927 D12 -2.03925 -0.01463 -0.01028 0.00000 -0.01012 -2.04937 Item Value Threshold Converged? Maximum Force 0.801996 0.000450 NO RMS Force 0.276889 0.000300 NO Maximum Displacement 0.193595 0.001800 NO RMS Displacement 0.086979 0.001200 NO Predicted change in Energy=-6.312971D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.107548 2.127219 0.219168 2 35 0 2.955506 0.279382 0.219487 3 13 0 1.180176 0.351940 0.219482 4 13 0 2.882863 2.054664 0.219468 5 17 0 0.271259 -0.557560 2.042654 6 17 0 0.270603 -0.557882 -1.603201 7 17 0 3.791923 2.964522 2.042386 8 17 0 3.792288 2.963762 -1.603656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.613322 0.000000 3 Al 1.776764 1.776812 0.000000 4 Al 1.776797 1.776767 2.407990 0.000000 5 Cl 3.351495 3.351059 2.230982 4.119248 0.000000 6 Cl 3.351309 3.351404 2.230980 4.119639 3.645855 7 Cl 3.351279 3.351497 4.119440 2.230978 4.979974 8 Cl 3.351167 3.351111 4.119293 2.230984 6.171947 6 7 8 6 Cl 0.000000 7 Cl 6.172303 0.000000 8 Cl 4.980385 3.646042 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 35 0 -0.000131 -0.000240 1.306684 2 35 0 0.000072 0.000012 -1.306638 3 13 0 1.203969 0.000036 0.000149 4 13 0 -1.204020 0.000030 -0.000091 5 17 0 2.489790 1.823205 -0.000167 6 17 0 2.490470 -1.822650 0.000163 7 17 0 -2.490184 1.822953 0.000284 8 17 0 -2.489915 -1.823089 -0.000418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882241 0.4159451 0.3583313 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 823.8964299973 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-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 -0.000009 0.000002 0.000005 Ang= 0.00 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=31230353. 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) = -2351.66966248 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. 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 35 -0.475500506 0.475514836 -0.000137671 2 35 0.475475456 -0.475510088 0.000020521 3 13 -0.422064041 -0.422183247 0.000076926 4 13 0.422087699 0.422163320 0.000047030 5 17 0.010937984 0.010959189 -0.019627054 6 17 0.010956223 0.010959416 0.019622869 7 17 -0.010947152 -0.010962599 -0.019630570 8 17 -0.010945663 -0.010940828 0.019627949 ------------------------------------------------------------------- Cartesian Forces: Max 0.475514836 RMS 0.259780262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439061898 RMS 0.151197740 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06131779 RMS(Int)= 0.10021658 Iteration 2 RMS(Cart)= 0.06427354 RMS(Int)= 0.03159475 Iteration 3 RMS(Cart)= 0.03010647 RMS(Int)= 0.00036192 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R2 3.35766 0.43902 0.49485 0.00000 0.49485 3.85251 R3 3.35769 0.43900 0.49484 0.00000 0.49484 3.85253 R4 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R5 4.21594 -0.02496 -0.01911 0.00000 -0.01911 4.19684 R6 4.21594 -0.02497 -0.01911 0.00000 -0.01911 4.19683 R7 4.21594 -0.02497 -0.01912 0.00000 -0.01912 4.19682 R8 4.21595 -0.02496 -0.01910 0.00000 -0.01910 4.19685 A1 1.48906 -0.02820 -0.09162 0.00000 -0.09168 1.39739 A2 1.48905 -0.02819 -0.09162 0.00000 -0.09167 1.39738 A3 1.65253 0.02820 0.09162 0.00000 0.09168 1.74421 A4 1.97232 -0.00751 -0.02131 0.00000 -0.02154 1.95078 A5 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A6 1.97188 -0.00749 -0.02130 0.00000 -0.02153 1.95035 A7 1.97220 -0.00750 -0.02131 0.00000 -0.02153 1.95067 A8 1.91271 0.00334 0.00135 0.00000 0.00028 1.91299 A9 1.65254 0.02819 0.09162 0.00000 0.09167 1.74421 A10 1.97210 -0.00750 -0.02132 0.00000 -0.02154 1.95056 A11 1.97199 -0.00748 -0.02129 0.00000 -0.02151 1.95048 A12 1.97232 -0.00751 -0.02132 0.00000 -0.02154 1.95077 A13 1.97196 -0.00748 -0.02128 0.00000 -0.02151 1.95045 A14 1.91286 0.00333 0.00134 0.00000 0.00027 1.91313 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D2 2.04902 0.00388 0.01705 0.00000 0.01659 2.06561 D3 -2.04966 -0.00386 -0.01702 0.00000 -0.01655 -2.06622 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D5 -2.04945 -0.00385 -0.01702 0.00000 -0.01655 -2.06600 D6 2.04934 0.00387 0.01703 0.00000 0.01657 2.06591 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D8 -2.04938 -0.00385 -0.01701 0.00000 -0.01655 -2.06592 D9 2.04962 0.00386 0.01702 0.00000 0.01656 2.06618 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D11 2.04927 0.00387 0.01704 0.00000 0.01657 2.06584 D12 -2.04937 -0.00387 -0.01702 0.00000 -0.01656 -2.06593 Item Value Threshold Converged? Maximum Force 0.439062 0.000450 NO RMS Force 0.151198 0.000300 NO Maximum Displacement 0.339827 0.001800 NO RMS Displacement 0.142603 0.001200 NO Predicted change in Energy=-2.594813D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.927719 2.307029 0.219128 2 35 0 3.135332 0.099565 0.219505 3 13 0 1.104314 0.276055 0.219488 4 13 0 2.958727 2.130542 0.219459 5 17 0 0.199684 -0.629120 2.034584 6 17 0 0.199038 -0.629476 -1.595102 7 17 0 3.863492 3.036084 2.034293 8 17 0 3.863860 3.035368 -1.595566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.121931 0.000000 3 Al 2.038637 2.038672 0.000000 4 Al 2.038661 2.038641 2.622589 0.000000 5 Cl 3.528014 3.527537 2.220871 4.303804 0.000000 6 Cl 3.527814 3.527906 2.220866 4.304209 3.629686 7 Cl 3.527762 3.528005 4.303992 2.220862 5.182394 8 Cl 3.527679 3.527631 4.303874 2.220876 6.327136 6 7 8 6 Cl 0.000000 7 Cl 6.327485 0.000000 8 Cl 5.182857 3.629860 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 35 0 -0.000160 -0.000407 1.560987 2 35 0 0.000106 0.000162 -1.560944 3 13 0 1.311270 0.000028 0.000156 4 13 0 -1.311319 0.000040 -0.000103 5 17 0 2.591023 1.815104 0.000034 6 17 0 2.591676 -1.814581 0.000016 7 17 0 -2.591371 1.814894 0.000405 8 17 0 -2.591181 -1.814965 -0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978621 0.3567484 0.3385529 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 790.6389867509 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-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 -0.000044 0.000004 0.000006 Ang= -0.01 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=31230353. 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) = -2352.20685986 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. 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 35 -0.150784758 0.150776699 -0.000039635 2 35 0.150775589 -0.150774423 0.000007045 3 13 -0.164474593 -0.164523587 0.000031736 4 13 0.164483224 0.164508603 0.000005942 5 17 0.012238524 0.012257567 -0.019210068 6 17 0.012253725 0.012257659 0.019203944 7 17 -0.012245246 -0.012259654 -0.019211147 8 17 -0.012246464 -0.012242864 0.019212183 ------------------------------------------------------------------- Cartesian Forces: Max 0.164523587 RMS 0.091708350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145312510 RMS 0.050846333 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06481015 RMS(Int)= 0.10026310 Iteration 2 RMS(Cart)= 0.06251605 RMS(Int)= 0.03164535 Iteration 3 RMS(Cart)= 0.02940961 RMS(Int)= 0.00044426 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00044426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85247 0.14531 0.49484 0.00000 0.49484 4.34731 R2 3.85251 0.14531 0.49482 0.00000 0.49482 4.34734 R3 3.85253 0.14530 0.49482 0.00000 0.49482 4.34735 R4 3.85247 0.14531 0.49484 0.00000 0.49484 4.34732 R5 4.19684 -0.02568 -0.01911 0.00000 -0.01911 4.17773 R6 4.19683 -0.02568 -0.01911 0.00000 -0.01911 4.17772 R7 4.19682 -0.02569 -0.01911 0.00000 -0.01911 4.17771 R8 4.19685 -0.02568 -0.01910 0.00000 -0.01910 4.17775 A1 1.39739 0.01173 -0.09167 0.00000 -0.09171 1.30568 A2 1.39738 0.01173 -0.09167 0.00000 -0.09171 1.30567 A3 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A4 1.95078 0.00110 -0.02154 0.00000 -0.02184 1.92894 A5 1.95061 0.00112 -0.02153 0.00000 -0.02183 1.92879 A6 1.95035 0.00113 -0.02152 0.00000 -0.02182 1.92853 A7 1.95067 0.00112 -0.02153 0.00000 -0.02183 1.92884 A8 1.91299 0.00591 0.00028 0.00000 -0.00105 1.91194 A9 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A10 1.95056 0.00112 -0.02154 0.00000 -0.02183 1.92872 A11 1.95048 0.00112 -0.02151 0.00000 -0.02181 1.92867 A12 1.95077 0.00111 -0.02154 0.00000 -0.02184 1.92893 A13 1.95045 0.00112 -0.02151 0.00000 -0.02181 1.92864 A14 1.91313 0.00590 0.00027 0.00000 -0.00106 1.91207 D1 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D2 2.06561 -0.00467 0.01659 0.00000 0.01603 2.08164 D3 -2.06622 0.00469 -0.01655 0.00000 -0.01599 -2.08221 D4 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D5 -2.06600 0.00469 -0.01655 0.00000 -0.01599 -2.08200 D6 2.06591 -0.00467 0.01656 0.00000 0.01601 2.08192 D7 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D8 -2.06592 0.00469 -0.01654 0.00000 -0.01599 -2.08191 D9 2.06618 -0.00469 0.01656 0.00000 0.01600 2.08217 D10 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D11 2.06584 -0.00468 0.01657 0.00000 0.01601 2.08186 D12 -2.06593 0.00468 -0.01656 0.00000 -0.01600 -2.08193 Item Value Threshold Converged? Maximum Force 0.145313 0.000450 NO RMS Force 0.050846 0.000300 NO Maximum Displacement 0.356087 0.001800 NO RMS Displacement 0.138859 0.001200 NO Predicted change in Energy=-1.480381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.739286 2.495442 0.219092 2 35 0 3.323762 -0.088856 0.219528 3 13 0 1.043418 0.215138 0.219493 4 13 0 3.019624 2.191452 0.219449 5 17 0 0.142226 -0.686561 2.025665 6 17 0 0.141592 -0.686947 -1.586160 7 17 0 3.920944 3.093525 2.025354 8 17 0 3.921314 3.092853 -1.586633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.654875 0.000000 3 Al 2.300496 2.300517 0.000000 4 Al 2.300511 2.300501 2.794854 0.000000 5 Cl 3.707470 3.706960 2.210761 4.452505 0.000000 6 Cl 3.707259 3.707348 2.210754 4.452917 3.611825 7 Cl 3.707186 3.707449 4.452684 2.210748 5.344882 8 Cl 3.707134 3.707095 4.452597 2.210769 6.450905 6 7 8 6 Cl 0.000000 7 Cl 6.451240 0.000000 8 Cl 5.345389 3.611987 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 35 0 -0.000201 -1.827457 0.001278 2 35 0 0.000153 1.827417 -0.001534 3 13 0 1.397404 -0.000169 0.000021 4 13 0 -1.397450 0.000122 0.000046 5 17 0 2.672285 0.001627 1.806161 6 17 0 2.672917 -0.001758 -1.805663 7 17 0 -2.672597 0.001362 1.805982 8 17 0 -2.672472 -0.001111 -1.806005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139628 0.3238250 0.3097528 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 764.6879241399 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-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= 0.707443 -0.706771 0.000001 0.000008 Ang= -89.95 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=31230353. 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) = -2352.35778947 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. 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 35 -0.024086505 0.024077428 -0.000004128 2 35 0.024083386 -0.024076761 0.000001119 3 13 -0.070079116 -0.070103261 0.000015027 4 13 0.070082282 0.070092064 -0.000007873 5 17 0.013681500 0.013698528 -0.018689263 6 17 0.013694133 0.013698696 0.018681271 7 17 -0.013686060 -0.013699761 -0.018688243 8 17 -0.013689620 -0.013686934 0.018692089 ------------------------------------------------------------------- Cartesian Forces: Max 0.070103261 RMS 0.032188394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031872594 RMS 0.017357442 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66314. Iteration 1 RMS(Cart)= 0.05814461 RMS(Int)= 0.04362443 Iteration 2 RMS(Cart)= 0.03896787 RMS(Int)= 0.00024228 Iteration 3 RMS(Cart)= 0.00006889 RMS(Int)= 0.00024046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34731 0.03187 0.32815 0.00000 0.32815 4.67545 R2 4.34734 0.03187 0.32814 0.00000 0.32814 4.67547 R3 4.34735 0.03187 0.32813 0.00000 0.32813 4.67548 R4 4.34732 0.03187 0.32815 0.00000 0.32815 4.67546 R5 4.17773 -0.02643 -0.01267 0.00000 -0.01267 4.16506 R6 4.17772 -0.02643 -0.01267 0.00000 -0.01267 4.16505 R7 4.17771 -0.02644 -0.01268 0.00000 -0.01268 4.16503 R8 4.17775 -0.02643 -0.01267 0.00000 -0.01267 4.16508 A1 1.30568 0.02514 -0.06081 0.00000 -0.06082 1.24486 A2 1.30567 0.02514 -0.06081 0.00000 -0.06082 1.24486 A3 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A4 1.92894 0.00359 -0.01448 0.00000 -0.01465 1.91429 A5 1.92879 0.00361 -0.01448 0.00000 -0.01465 1.91414 A6 1.92853 0.00362 -0.01447 0.00000 -0.01464 1.91389 A7 1.92884 0.00361 -0.01447 0.00000 -0.01465 1.91419 A8 1.91194 0.00959 -0.00069 0.00000 -0.00141 1.91053 A9 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A10 1.92872 0.00362 -0.01448 0.00000 -0.01465 1.91407 A11 1.92867 0.00361 -0.01446 0.00000 -0.01464 1.91403 A12 1.92893 0.00360 -0.01448 0.00000 -0.01466 1.91428 A13 1.92864 0.00361 -0.01446 0.00000 -0.01464 1.91401 A14 1.91207 0.00958 -0.00070 0.00000 -0.00142 1.91065 D1 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D2 2.08164 -0.00844 0.01063 0.00000 0.01033 2.09197 D3 -2.08221 0.00844 -0.01061 0.00000 -0.01031 -2.09252 D4 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D5 -2.08200 0.00845 -0.01061 0.00000 -0.01031 -2.09231 D6 2.08192 -0.00844 0.01062 0.00000 0.01032 2.09224 D7 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D8 -2.08191 0.00845 -0.01060 0.00000 -0.01031 -2.09222 D9 2.08217 -0.00845 0.01061 0.00000 0.01031 2.09249 D10 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D11 2.08186 -0.00844 0.01062 0.00000 0.01032 2.09218 D12 -2.08193 0.00844 -0.01061 0.00000 -0.01032 -2.09225 Item Value Threshold Converged? Maximum Force 0.031873 0.000450 NO RMS Force 0.017357 0.000300 NO Maximum Displacement 0.244174 0.001800 NO RMS Displacement 0.090626 0.001200 NO Predicted change in Energy=-1.473296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.610075 2.624639 0.219070 2 35 0 3.452971 -0.218058 0.219546 3 13 0 1.011584 0.183291 0.219496 4 13 0 3.051459 2.223295 0.219443 5 17 0 0.112217 -0.716556 2.019296 6 17 0 0.111594 -0.716959 -1.579779 7 17 0 3.950947 3.123520 2.018973 8 17 0 3.951318 3.122876 -1.580257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.020321 0.000000 3 Al 2.474144 2.474157 0.000000 4 Al 2.474153 2.474149 2.884909 0.000000 5 Cl 3.827827 3.827302 2.204057 4.530048 0.000000 6 Cl 3.827613 3.827699 2.204048 4.530463 3.599075 7 Cl 3.827526 3.827801 4.530222 2.204040 5.429735 8 Cl 3.827495 3.827464 4.530155 2.204067 6.514347 6 7 8 6 Cl 0.000000 7 Cl 6.514670 0.000000 8 Cl 5.430269 3.599230 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 35 0 -0.000242 -2.010180 0.000156 2 35 0 0.000198 2.010142 -0.000415 3 13 0 1.442432 -0.000185 0.000016 4 13 0 -1.442477 0.000141 0.000048 5 17 0 2.714722 0.000440 1.799779 6 17 0 2.715342 -0.000653 -1.799296 7 17 0 -2.715013 0.000272 1.799616 8 17 0 -2.714927 0.000053 -1.799614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633270 0.3165907 0.2837436 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 750.6842627439 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.40D-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 -0.000314 -0.000002 0.000006 Ang= -0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.36980800 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. 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 35 0.011721880 -0.011728937 0.000005210 2 35 -0.011723218 0.011729028 -0.000001508 3 13 -0.045183893 -0.045201420 0.000010996 4 13 0.045185513 0.045192113 -0.000010992 5 17 0.014491903 0.014507717 -0.018177746 6 17 0.014503202 0.014507886 0.018168719 7 17 -0.014495413 -0.014508361 -0.018175557 8 17 -0.014499974 -0.014498026 0.018180878 ------------------------------------------------------------------- Cartesian Forces: Max 0.045201420 RMS 0.022100693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028024672 RMS 0.014527785 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09427 0.11574 0.14707 0.17088 0.17088 Eigenvalues --- 0.17088 0.17149 0.17982 0.19200 0.19610 Eigenvalues --- 0.21252 0.21253 0.21253 0.21253 0.25923 Eigenvalues --- 1.12024 1.28139 1.32998 RFO step: Lambda=-3.06541398D-02 EMin= 9.42667554D-02 Quartic linear search produced a step of -0.21837. Iteration 1 RMS(Cart)= 0.06773450 RMS(Int)= 0.00307218 Iteration 2 RMS(Cart)= 0.00263480 RMS(Int)= 0.00079428 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67545 -0.00007 -0.07166 0.01672 -0.05494 4.62051 R2 4.67547 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R3 4.67548 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R4 4.67546 -0.00007 -0.07166 0.01672 -0.05494 4.62052 R5 4.16506 -0.02668 0.00277 -0.13221 -0.12944 4.03562 R6 4.16505 -0.02668 0.00277 -0.13221 -0.12944 4.03560 R7 4.16503 -0.02668 0.00277 -0.13222 -0.12945 4.03558 R8 4.16508 -0.02668 0.00277 -0.13222 -0.12945 4.03563 A1 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 A2 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 A3 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A4 1.91429 0.00393 0.00320 0.01037 0.01215 1.92644 A5 1.91414 0.00395 0.00320 0.01043 0.01220 1.92634 A6 1.91389 0.00396 0.00320 0.01047 0.01224 1.92613 A7 1.91419 0.00395 0.00320 0.01043 0.01221 1.92640 A8 1.91053 0.01200 0.00031 0.05910 0.05833 1.96886 A9 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A10 1.91407 0.00396 0.00320 0.01045 0.01222 1.92629 A11 1.91403 0.00395 0.00320 0.01044 0.01221 1.92624 A12 1.91428 0.00394 0.00320 0.01040 0.01218 1.92645 A13 1.91401 0.00395 0.00320 0.01044 0.01221 1.92622 A14 1.91065 0.01199 0.00031 0.05907 0.05829 1.96895 D1 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D2 2.09197 -0.00984 -0.00226 -0.04283 -0.04480 2.04717 D3 -2.09252 0.00984 0.00225 0.04287 0.04483 -2.04769 D4 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D5 -2.09231 0.00984 0.00225 0.04287 0.04483 -2.04748 D6 2.09224 -0.00983 -0.00225 -0.04282 -0.04479 2.04745 D7 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D8 -2.09222 0.00984 0.00225 0.04286 0.04483 -2.04739 D9 2.09249 -0.00984 -0.00225 -0.04287 -0.04484 2.04765 D10 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D11 2.09218 -0.00984 -0.00225 -0.04285 -0.04482 2.04736 D12 -2.09225 0.00983 0.00225 0.04282 0.04479 -2.04746 Item Value Threshold Converged? Maximum Force 0.028025 0.000450 NO RMS Force 0.014528 0.000300 NO Maximum Displacement 0.146342 0.001800 NO RMS Displacement 0.068047 0.001200 NO Predicted change in Energy=-1.785418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.687476 2.547198 0.219101 2 35 0 3.375574 -0.140640 0.219534 3 13 0 0.943953 0.115618 0.219512 4 13 0 3.119093 2.290946 0.219428 5 17 0 0.108797 -0.719876 1.998578 6 17 0 0.108254 -0.720335 -1.559072 7 17 0 3.954349 3.126857 1.998227 8 17 0 3.954670 3.126279 -1.559520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.801362 0.000000 3 Al 2.445070 2.445087 0.000000 4 Al 2.445083 2.445075 3.076245 0.000000 5 Cl 3.764994 3.764617 2.135558 4.614358 0.000000 6 Cl 3.764860 3.764952 2.135549 4.614762 3.557650 7 Cl 3.764805 3.765005 4.614529 2.135539 5.439267 8 Cl 3.764756 3.764724 4.614483 2.135562 6.499516 6 7 8 6 Cl 0.000000 7 Cl 6.499824 0.000000 8 Cl 5.439794 3.557746 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 35 0 -0.000141 -1.900692 0.000236 2 35 0 0.000109 1.900669 -0.000479 3 13 0 1.538106 -0.000123 0.000021 4 13 0 -1.538139 0.000094 0.000040 5 17 0 2.719493 0.000518 1.779047 6 17 0 2.720083 -0.000616 -1.778602 7 17 0 -2.719774 0.000303 1.778878 8 17 0 -2.719711 -0.000136 -1.778868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989884 0.3148875 0.2916981 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 758.1671251685 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.05D-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 0.000021 -0.000002 -0.000016 Ang= 0.00 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=31230353. 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) = -2352.39411892 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. 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 35 0.003533535 -0.003539075 0.000002845 2 35 -0.003535170 0.003539197 -0.000000779 3 13 -0.026534403 -0.026545584 0.000008214 4 13 0.026534893 0.026539161 -0.000010294 5 17 0.006898329 0.006908011 -0.006081771 6 17 0.006904832 0.006906851 0.006076783 7 17 -0.006900104 -0.006906850 -0.006078893 8 17 -0.006901911 -0.006901710 0.006083894 ------------------------------------------------------------------- Cartesian Forces: Max 0.026545584 RMS 0.011896010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939935 RMS 0.008003289 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1881D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11025 0.11574 0.15406 0.17088 Eigenvalues --- 0.17088 0.17088 0.18892 0.19575 0.19977 Eigenvalues --- 0.20424 0.20424 0.20425 0.20425 0.24026 Eigenvalues --- 1.15706 1.26755 1.32998 RFO step: Lambda=-3.85131657D-03 EMin= 8.86788613D-02 Quartic linear search produced a step of 0.85702. Iteration 1 RMS(Cart)= 0.07209156 RMS(Int)= 0.00421204 Iteration 2 RMS(Cart)= 0.00342061 RMS(Int)= 0.00201592 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62051 0.00372 -0.04709 0.06090 0.01381 4.63432 R2 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63435 R3 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63436 R4 4.62052 0.00372 -0.04709 0.06090 0.01381 4.63433 R5 4.03562 -0.01047 -0.11094 0.01445 -0.09649 3.93913 R6 4.03560 -0.01047 -0.11094 0.01445 -0.09649 3.93912 R7 4.03558 -0.01047 -0.11094 0.01447 -0.09648 3.93911 R8 4.03563 -0.01047 -0.11095 0.01445 -0.09650 3.93913 A1 1.36071 0.01694 0.09929 0.02639 0.12754 1.48825 A2 1.36071 0.01694 0.09929 0.02639 0.12754 1.48824 A3 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A4 1.92644 0.00139 0.01041 -0.00485 0.00200 1.92844 A5 1.92634 0.00140 0.01046 -0.00483 0.00207 1.92841 A6 1.92613 0.00141 0.01049 -0.00479 0.00215 1.92828 A7 1.92640 0.00140 0.01046 -0.00483 0.00207 1.92847 A8 1.96886 0.00890 0.04999 0.03892 0.08656 2.05542 A9 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A10 1.92629 0.00140 0.01048 -0.00481 0.00210 1.92839 A11 1.92624 0.00140 0.01046 -0.00481 0.00211 1.92835 A12 1.92645 0.00139 0.01044 -0.00485 0.00203 1.92848 A13 1.92622 0.00140 0.01047 -0.00480 0.00211 1.92833 A14 1.96895 0.00890 0.04996 0.03890 0.08651 2.05545 D1 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D2 2.04717 -0.00672 -0.03839 -0.02153 -0.05869 1.98848 D3 -2.04769 0.00673 0.03842 0.02158 0.05878 -1.98891 D4 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D5 -2.04748 0.00673 0.03842 0.02158 0.05878 -1.98869 D6 2.04745 -0.00673 -0.03839 -0.02154 -0.05870 1.98874 D7 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D8 -2.04739 0.00673 0.03842 0.02157 0.05877 -1.98862 D9 2.04765 -0.00673 -0.03843 -0.02158 -0.05878 1.98886 D10 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D11 2.04736 -0.00673 -0.03841 -0.02156 -0.05874 1.98862 D12 -2.04746 0.00673 0.03839 0.02154 0.05870 -1.98876 Item Value Threshold Converged? Maximum Force 0.016940 0.000450 NO RMS Force 0.008003 0.000300 NO Maximum Displacement 0.164359 0.001800 NO RMS Displacement 0.072727 0.001200 NO Predicted change in Energy=-9.836314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.755693 2.478926 0.219138 2 35 0 3.307358 -0.072399 0.219520 3 13 0 0.857042 0.028642 0.219542 4 13 0 3.206005 2.377889 0.219394 5 17 0 0.095631 -0.732895 2.004325 6 17 0 0.095210 -0.733442 -1.564818 7 17 0 3.967481 3.139896 2.003934 8 17 0 3.967747 3.139430 -1.565244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.608359 0.000000 3 Al 2.452378 2.452398 0.000000 4 Al 2.452395 2.452384 3.322136 0.000000 5 Cl 3.733412 3.733226 2.084499 4.747355 0.000000 6 Cl 3.733369 3.733461 2.084491 4.747719 3.569143 7 Cl 3.733358 3.733462 4.747503 2.084486 5.476288 8 Cl 3.733306 3.733275 4.747520 2.084497 6.536819 6 7 8 6 Cl 0.000000 7 Cl 6.537065 0.000000 8 Cl 5.476831 3.569177 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 35 0 -0.000046 -1.804181 0.000601 2 35 0 0.000032 1.804178 -0.000828 3 13 0 1.661060 -0.000051 0.000026 4 13 0 -1.661076 0.000041 0.000025 5 17 0 2.738026 0.000839 1.784761 6 17 0 2.738553 -0.000863 -1.784382 7 17 0 -2.738262 0.000656 1.784613 8 17 0 -2.738278 -0.000618 -1.784565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268572 0.3075639 0.2952893 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 758.8749293291 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.15D-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 0.000101 -0.000006 -0.000014 Ang= 0.01 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=31230353. 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) = -2352.40445982 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. 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 35 -0.001984758 0.001982558 0.000000847 2 35 0.001983622 -0.001982225 -0.000000195 3 13 -0.005841371 -0.005845522 0.000004444 4 13 0.005841118 0.005842658 -0.000005954 5 17 -0.000305956 -0.000302180 0.004821901 6 17 -0.000303712 -0.000304704 -0.004823100 7 17 0.000305033 0.000304051 0.004823621 8 17 0.000306024 0.000305364 -0.004821563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845522 RMS 0.003201894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828175 RMS 0.003053898 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1450D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08806 0.09734 0.11574 0.16311 0.17088 Eigenvalues --- 0.17088 0.17088 0.19434 0.19435 0.19435 Eigenvalues --- 0.19435 0.19906 0.20470 0.21817 0.23780 Eigenvalues --- 1.19544 1.25097 1.32998 RFO step: Lambda=-1.82736152D-03 EMin= 8.80607008D-02 Quartic linear search produced a step of 0.18315. Iteration 1 RMS(Cart)= 0.03233415 RMS(Int)= 0.00065619 Iteration 2 RMS(Cart)= 0.00048610 RMS(Int)= 0.00045797 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63432 0.00412 0.00253 0.03435 0.03688 4.67120 R2 4.63435 0.00412 0.00253 0.03435 0.03688 4.67123 R3 4.63436 0.00412 0.00253 0.03435 0.03688 4.67124 R4 4.63433 0.00412 0.00253 0.03435 0.03688 4.67121 R5 3.93913 0.00435 -0.01767 0.02580 0.00812 3.94726 R6 3.93912 0.00435 -0.01767 0.02580 0.00813 3.94724 R7 3.93911 0.00435 -0.01767 0.02580 0.00813 3.94724 R8 3.93913 0.00435 -0.01767 0.02580 0.00813 3.94725 A1 1.48825 0.00483 0.02336 0.01883 0.04262 1.53087 A2 1.48824 0.00483 0.02336 0.01883 0.04262 1.53087 A3 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A4 1.92844 -0.00024 0.00037 -0.00355 -0.00397 1.92447 A5 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92447 A6 1.92828 -0.00023 0.00039 -0.00351 -0.00390 1.92438 A7 1.92847 -0.00024 0.00038 -0.00355 -0.00395 1.92452 A8 2.05542 0.00393 0.01585 0.02377 0.03927 2.09469 A9 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A10 1.92839 -0.00024 0.00038 -0.00353 -0.00393 1.92446 A11 1.92835 -0.00023 0.00039 -0.00352 -0.00392 1.92443 A12 1.92848 -0.00024 0.00037 -0.00356 -0.00397 1.92452 A13 1.92833 -0.00023 0.00039 -0.00352 -0.00392 1.92441 A14 2.05545 0.00393 0.01584 0.02376 0.03925 2.09470 D1 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D2 1.98848 -0.00247 -0.01075 -0.01315 -0.02351 1.96498 D3 -1.98891 0.00247 0.01077 0.01320 0.02357 -1.96534 D4 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D5 -1.98869 0.00247 0.01077 0.01320 0.02357 -1.96512 D6 1.98874 -0.00247 -0.01075 -0.01316 -0.02352 1.96522 D7 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D8 -1.98862 0.00247 0.01076 0.01319 0.02356 -1.96506 D9 1.98886 -0.00247 -0.01077 -0.01319 -0.02357 1.96530 D10 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D11 1.98862 -0.00247 -0.01076 -0.01318 -0.02355 1.96507 D12 -1.98876 0.00247 0.01075 0.01316 0.02352 -1.96523 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.068974 0.001800 NO RMS Displacement 0.032480 0.001200 NO Predicted change in Energy=-1.204607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.771052 2.463540 0.219153 2 35 0 3.291996 -0.057027 0.219514 3 13 0 0.820572 -0.007857 0.219561 4 13 0 3.242474 2.414375 0.219371 5 17 0 0.082505 -0.745945 2.028860 6 17 0 0.082157 -0.746539 -1.589345 7 17 0 3.980580 3.152950 2.028446 8 17 0 3.980829 3.152549 -1.589773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.564887 0.000000 3 Al 2.471893 2.471914 0.000000 4 Al 2.471910 2.471899 3.425320 0.000000 5 Cl 3.748324 3.748223 2.088798 4.821543 0.000000 6 Cl 3.748313 3.748395 2.088791 4.821870 3.618204 7 Cl 3.748319 3.748378 4.821661 2.088791 5.513291 8 Cl 3.748282 3.748252 4.821731 2.088797 6.594672 6 7 8 6 Cl 0.000000 7 Cl 6.594856 0.000000 8 Cl 5.513849 3.618219 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 35 0 -0.000012 -0.034432 1.782109 2 35 0 0.000007 0.034213 -1.782117 3 13 0 1.712657 0.000026 0.000022 4 13 0 -1.712663 0.000020 -0.000018 5 17 0 2.756553 1.808935 0.034746 6 17 0 2.757025 -1.808603 -0.034735 7 17 0 -2.756738 1.808815 0.034883 8 17 0 -2.756825 -1.808732 -0.034882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268443 0.3009799 0.2933504 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 753.0684058703 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3990. 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= 0.714022 0.700123 -0.000007 0.000000 Ang= 88.87 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=31230353. 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) = -2352.40602099 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 35 -0.001703296 0.001702985 -0.000000322 2 35 0.001702644 -0.001702479 0.000000765 3 13 -0.001978418 -0.001980762 0.000003269 4 13 0.001978475 0.001979528 -0.000003735 5 17 -0.000187075 -0.000180801 0.002207732 6 17 -0.000180816 -0.000186201 -0.002208750 7 17 0.000181736 0.000185366 0.002208658 8 17 0.000186750 0.000182364 -0.002207617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208750 RMS 0.001400063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042659 RMS 0.001174596 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.56D-03 DEPred=-1.20D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9257D+00 4.3072D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11574 0.16658 0.17088 Eigenvalues --- 0.17088 0.17088 0.19087 0.19087 0.19088 Eigenvalues --- 0.19088 0.19426 0.20253 0.20662 0.24313 Eigenvalues --- 1.20841 1.24572 1.32998 RFO step: Lambda=-1.11868372D-04 EMin= 6.51974493D-02 Quartic linear search produced a step of 0.51437. Iteration 1 RMS(Cart)= 0.01514540 RMS(Int)= 0.00018391 Iteration 2 RMS(Cart)= 0.00009924 RMS(Int)= 0.00015378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67120 0.00202 0.01897 0.01165 0.03062 4.70182 R2 4.67123 0.00202 0.01897 0.01165 0.03062 4.70185 R3 4.67124 0.00202 0.01897 0.01165 0.03062 4.70186 R4 4.67121 0.00202 0.01897 0.01165 0.03062 4.70183 R5 3.94726 0.00204 0.00418 0.00387 0.00805 3.95530 R6 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R7 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R8 3.94725 0.00204 0.00418 0.00387 0.00805 3.95530 A1 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 A2 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 A3 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59664 A4 1.92447 -0.00039 -0.00204 -0.00211 -0.00440 1.92007 A5 1.92447 -0.00039 -0.00203 -0.00209 -0.00437 1.92010 A6 1.92438 -0.00039 -0.00201 -0.00208 -0.00434 1.92004 A7 1.92452 -0.00039 -0.00203 -0.00212 -0.00440 1.92012 A8 2.09469 0.00166 0.02020 0.00177 0.02191 2.11659 A9 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59663 A10 1.92446 -0.00039 -0.00202 -0.00211 -0.00439 1.92008 A11 1.92443 -0.00039 -0.00202 -0.00209 -0.00435 1.92008 A12 1.92452 -0.00039 -0.00204 -0.00210 -0.00439 1.92012 A13 1.92441 -0.00039 -0.00201 -0.00210 -0.00437 1.92005 A14 2.09470 0.00165 0.02019 0.00177 0.02189 2.11660 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96498 -0.00080 -0.01209 0.00065 -0.01128 1.95370 D3 -1.96534 0.00080 0.01212 -0.00061 0.01135 -1.95399 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.96512 0.00080 0.01213 -0.00063 0.01133 -1.95379 D6 1.96522 -0.00080 -0.01210 0.00063 -0.01131 1.95391 D7 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.96506 0.00080 0.01212 -0.00063 0.01133 -1.95373 D9 1.96530 -0.00080 -0.01212 0.00064 -0.01132 1.95397 D10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.96507 -0.00080 -0.01211 0.00063 -0.01133 1.95375 D12 -1.96523 0.00080 0.01210 -0.00065 0.01130 -1.95394 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.031849 0.001800 NO RMS Displacement 0.015151 0.001200 NO Predicted change in Energy=-2.483112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.771403 2.463176 0.219179 2 35 0 3.291643 -0.056668 0.219498 3 13 0 0.803733 -0.024710 0.219579 4 13 0 3.259311 2.431223 0.219353 5 17 0 0.078196 -0.750190 2.043903 6 17 0 0.077923 -0.750822 -1.604380 7 17 0 3.984854 3.157197 2.043473 8 17 0 3.985103 3.156842 -1.604814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.563878 0.000000 3 Al 2.488096 2.488116 0.000000 4 Al 2.488113 2.488101 3.472963 0.000000 5 Cl 3.759771 3.759744 2.093056 4.854881 0.000000 6 Cl 3.759796 3.759837 2.093051 4.855166 3.648283 7 Cl 3.759785 3.759834 4.854962 2.093052 5.525365 8 Cl 3.759785 3.759740 4.855079 2.093055 6.621326 6 7 8 6 Cl 0.000000 7 Cl 6.621446 0.000000 8 Cl 5.525929 3.648287 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 35 0 0.000005 0.000275 1.781936 2 35 0 -0.000005 -0.000487 -1.781941 3 13 0 1.736480 0.000024 0.000006 4 13 0 -1.736483 0.000019 -0.000006 5 17 0 2.762620 1.824284 -0.000428 6 17 0 2.763028 -1.823999 0.000424 7 17 0 -2.762745 1.824203 -0.000333 8 17 0 -2.762901 -1.824083 0.000347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228340 0.2980094 0.2918576 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 749.6684727925 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-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= 0.999953 0.009731 -0.000002 0.000005 Ang= 1.12 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=31230353. 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) = -2352.40629390 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 35 -0.000365028 0.000365773 0.000000035 2 35 0.000364644 -0.000365220 0.000000395 3 13 -0.000130677 -0.000131951 0.000002169 4 13 0.000130784 0.000131381 -0.000002446 5 17 0.000105062 0.000105543 0.000263918 6 17 0.000106177 0.000105709 -0.000264851 7 17 -0.000105396 -0.000106248 0.000264751 8 17 -0.000105565 -0.000104986 -0.000263971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365773 RMS 0.000201144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502001 RMS 0.000253524 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.73D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.9257D+00 2.4992D-01 Trust test= 1.10D+00 RLast= 8.33D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05885 0.10204 0.11574 0.16798 0.17088 Eigenvalues --- 0.17088 0.17088 0.18139 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24830 Eigenvalues --- 1.21362 1.24454 1.32998 RFO step: Lambda=-9.75264393D-06 EMin= 5.88536236D-02 Quartic linear search produced a step of 0.08428. Iteration 1 RMS(Cart)= 0.00269524 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70182 0.00015 0.00258 0.00100 0.00358 4.70540 R2 4.70185 0.00015 0.00258 0.00100 0.00358 4.70543 R3 4.70186 0.00014 0.00258 0.00100 0.00358 4.70543 R4 4.70183 0.00015 0.00258 0.00100 0.00358 4.70541 R5 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 R6 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R7 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R8 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 A1 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 A2 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 A3 1.59664 0.00047 -0.00119 0.00298 0.00179 1.59842 A4 1.92007 -0.00025 -0.00037 -0.00099 -0.00137 1.91870 A5 1.92010 -0.00025 -0.00037 -0.00100 -0.00137 1.91872 A6 1.92004 -0.00025 -0.00037 -0.00099 -0.00136 1.91868 A7 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A8 2.11659 0.00050 0.00185 0.00136 0.00320 2.11980 A9 1.59663 0.00047 -0.00119 0.00298 0.00179 1.59842 A10 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A11 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A12 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A13 1.92005 -0.00025 -0.00037 -0.00099 -0.00136 1.91869 A14 2.11660 0.00050 0.00185 0.00136 0.00320 2.11980 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95370 -0.00012 -0.00095 -0.00004 -0.00099 1.95271 D3 -1.95399 0.00013 0.00096 0.00006 0.00101 -1.95298 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95379 0.00013 0.00096 0.00006 0.00101 -1.95278 D6 1.95391 -0.00012 -0.00095 -0.00004 -0.00099 1.95292 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.95373 0.00012 0.00095 0.00004 0.00099 -1.95274 D9 1.95397 -0.00013 -0.00095 -0.00005 -0.00100 1.95297 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.95375 -0.00012 -0.00095 -0.00005 -0.00100 1.95275 D12 -1.95394 0.00012 0.00095 0.00005 0.00100 -1.95294 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-6.425588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.769345 2.465232 0.219180 2 35 0 3.293700 -0.058724 0.219500 3 13 0 0.803927 -0.024517 0.219585 4 13 0 3.259116 2.431030 0.219346 5 17 0 0.080268 -0.748104 2.045992 6 17 0 0.080020 -0.748739 -1.606467 7 17 0 3.982775 3.155101 2.045557 8 17 0 3.983015 3.154768 -1.606905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.569695 0.000000 3 Al 2.489990 2.490008 0.000000 4 Al 2.490006 2.489994 3.472415 0.000000 5 Cl 3.760000 3.759982 2.093567 4.852690 0.000000 6 Cl 3.760022 3.760055 2.093563 4.852955 3.652460 7 Cl 3.760014 3.760051 4.852754 2.093563 5.519472 8 Cl 3.760016 3.759979 4.852888 2.093566 6.618723 6 7 8 6 Cl 0.000000 7 Cl 6.618817 0.000000 8 Cl 5.520030 3.652462 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 35 0 0.000006 0.000247 1.784846 2 35 0 -0.000006 -0.000456 -1.784850 3 13 0 1.736207 0.000023 0.000005 4 13 0 -1.736208 0.000019 -0.000004 5 17 0 2.759687 1.826362 -0.000389 6 17 0 2.760065 -1.826098 0.000383 7 17 0 -2.759785 1.826299 -0.000314 8 17 0 -2.759965 -1.826163 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213757 0.2982314 0.2919741 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 749.5643359562 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-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 -0.000008 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630273 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 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=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 35 -0.000012416 0.000013259 0.000000103 2 35 0.000012072 -0.000012715 0.000000341 3 13 -0.000022489 -0.000023719 0.000001646 4 13 0.000022685 0.000023168 -0.000001913 5 17 0.000120698 0.000121023 0.000043787 6 17 0.000121570 0.000121264 -0.000044545 7 17 -0.000120962 -0.000121649 0.000044432 8 17 -0.000121157 -0.000120632 -0.000043851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121649 RMS 0.000073007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329687 RMS 0.000150626 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -8.83D-06 DEPred=-6.43D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.9257D+00 3.1641D-02 Trust test= 1.37D+00 RLast= 1.05D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10549 0.11574 0.14156 0.16795 Eigenvalues --- 0.17088 0.17088 0.17088 0.18972 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20741 0.22363 Eigenvalues --- 1.21355 1.24494 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.10624185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56378 -0.56378 Iteration 1 RMS(Cart)= 0.00312499 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70540 -0.00010 0.00202 -0.00135 0.00067 4.70607 R2 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R3 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R4 4.70541 -0.00010 0.00202 -0.00135 0.00067 4.70608 R5 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 R6 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R7 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R8 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 A1 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 A2 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 A3 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A4 1.91870 -0.00015 -0.00077 -0.00062 -0.00139 1.91731 A5 1.91872 -0.00015 -0.00077 -0.00062 -0.00139 1.91733 A6 1.91868 -0.00015 -0.00077 -0.00061 -0.00138 1.91730 A7 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91733 A8 2.11980 0.00033 0.00181 0.00157 0.00338 2.12317 A9 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A10 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A11 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A12 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91734 A13 1.91869 -0.00015 -0.00077 -0.00061 -0.00138 1.91731 A14 2.11980 0.00033 0.00181 0.00157 0.00337 2.12318 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95271 -0.00009 -0.00056 -0.00053 -0.00108 1.95163 D3 -1.95298 0.00009 0.00057 0.00054 0.00111 -1.95187 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95278 0.00009 0.00057 0.00054 0.00111 -1.95167 D6 1.95292 -0.00009 -0.00056 -0.00053 -0.00109 1.95184 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.95274 0.00009 0.00056 0.00053 0.00109 -1.95164 D9 1.95297 -0.00009 -0.00057 -0.00054 -0.00111 1.95187 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.95275 -0.00009 -0.00056 -0.00053 -0.00110 1.95165 D12 -1.95294 0.00009 0.00056 0.00053 0.00110 -1.95185 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005707 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-3.026886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.768176 2.466401 0.219181 2 35 0 3.294868 -0.059892 0.219505 3 13 0 0.804769 -0.023675 0.219594 4 13 0 3.258273 2.430188 0.219338 5 17 0 0.083254 -0.745099 2.047769 6 17 0 0.083041 -0.745737 -1.608241 7 17 0 3.979779 3.152084 2.047327 8 17 0 3.980008 3.151778 -1.608683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573000 0.000000 3 Al 2.490345 2.490362 0.000000 4 Al 2.490360 2.490349 3.470032 0.000000 5 Cl 3.758535 3.758526 2.093623 4.848335 0.000000 6 Cl 3.758552 3.758573 2.093621 4.848571 3.656010 7 Cl 3.758546 3.758567 4.848375 2.093621 5.510984 8 Cl 3.758550 3.758525 4.848530 2.093623 6.613621 6 7 8 6 Cl 0.000000 7 Cl 6.613679 0.000000 8 Cl 5.511531 3.656011 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 35 0 0.000006 0.000120 1.786499 2 35 0 -0.000006 -0.000324 -1.786501 3 13 0 1.735016 0.000022 0.000005 4 13 0 -1.735017 0.000019 -0.000003 5 17 0 2.755461 1.828122 -0.000247 6 17 0 2.755796 -1.827887 0.000239 7 17 0 -2.755523 1.828083 -0.000197 8 17 0 -2.755735 -1.827928 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203887 0.2986883 0.2924080 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 749.7372726429 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-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 -0.000036 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630672 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 1 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=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 35 0.000105733 -0.000104849 0.000000152 2 35 -0.000106033 0.000105368 0.000000276 3 13 0.000041801 0.000040605 0.000000965 4 13 -0.000041526 -0.000041138 -0.000001230 5 17 0.000066451 0.000066645 -0.000032011 6 17 0.000067022 0.000066851 0.000031518 7 17 -0.000066653 -0.000067043 -0.000031615 8 17 -0.000066794 -0.000066441 0.000031945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106033 RMS 0.000061578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140122 RMS 0.000075723 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -3.99D-06 DEPred=-3.03D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 1.9257D+00 2.3266D-02 Trust test= 1.32D+00 RLast= 7.76D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05409 0.08575 0.11574 0.13131 0.16794 Eigenvalues --- 0.17088 0.17088 0.17088 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20209 0.20384 0.20742 Eigenvalues --- 1.21338 1.24521 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.07423245D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.27817 -1.98810 0.70993 Iteration 1 RMS(Cart)= 0.00237126 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70607 -0.00014 -0.00168 -0.00023 -0.00192 4.70415 R2 4.70610 -0.00014 -0.00168 -0.00023 -0.00192 4.70418 R3 4.70610 -0.00014 -0.00168 -0.00024 -0.00192 4.70418 R4 4.70608 -0.00014 -0.00168 -0.00023 -0.00192 4.70416 R5 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R6 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R7 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 A2 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 A3 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A5 1.91733 -0.00006 -0.00081 0.00002 -0.00079 1.91654 A6 1.91730 -0.00006 -0.00080 0.00002 -0.00078 1.91652 A7 1.91733 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A8 2.12317 0.00013 0.00204 -0.00016 0.00188 2.12506 A9 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A10 1.91732 -0.00006 -0.00081 0.00002 -0.00079 1.91652 A11 1.91732 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A12 1.91734 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A13 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A14 2.12318 0.00013 0.00204 -0.00016 0.00188 2.12506 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95163 -0.00004 -0.00068 0.00010 -0.00059 1.95104 D3 -1.95187 0.00004 0.00071 -0.00009 0.00061 -1.95126 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95167 0.00004 0.00070 -0.00009 0.00061 -1.95106 D6 1.95184 -0.00004 -0.00069 0.00010 -0.00059 1.95124 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -1.95164 0.00004 0.00069 -0.00010 0.00059 -1.95105 D9 1.95187 -0.00004 -0.00070 0.00009 -0.00061 1.95126 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 1.95165 -0.00004 -0.00069 0.00009 -0.00060 1.95105 D12 -1.95185 0.00004 0.00069 -0.00009 0.00060 -1.95125 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-8.143605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.768092 2.466485 0.219183 2 35 0 3.294951 -0.059975 0.219511 3 13 0 0.805885 -0.022559 0.219602 4 13 0 3.257156 2.429072 0.219331 5 17 0 0.085635 -0.742703 2.048567 6 17 0 0.085454 -0.743339 -1.609039 7 17 0 3.977388 3.149675 2.048121 8 17 0 3.977605 3.149392 -1.609486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573236 0.000000 3 Al 2.489330 2.489347 0.000000 4 Al 2.489345 2.489334 3.466875 0.000000 5 Cl 3.756498 3.756497 2.093438 4.844049 0.000000 6 Cl 3.756509 3.756521 2.093436 4.844256 3.657607 7 Cl 3.756506 3.756513 4.844066 2.093437 5.504211 8 Cl 3.756510 3.756499 4.844238 2.093437 6.608872 6 7 8 6 Cl 0.000000 7 Cl 6.608897 0.000000 8 Cl 5.504742 3.657607 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 35 0 0.000006 -0.000029 1.786617 2 35 0 -0.000006 -0.000169 -1.786619 3 13 0 1.733437 0.000021 0.000005 4 13 0 -1.733438 0.000019 -0.000003 5 17 0 2.752092 1.828907 -0.000083 6 17 0 2.752385 -1.828700 0.000074 7 17 0 -2.752120 1.828889 -0.000057 8 17 0 -2.752358 -1.828718 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 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 750.0351929268 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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 -0.000042 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 1 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=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 35 0.000004055 -0.000003227 0.000000175 2 35 -0.000004314 0.000003694 0.000000224 3 13 0.000002222 0.000001075 0.000000350 4 13 -0.000001945 -0.000001566 -0.000000630 5 17 -0.000000470 -0.000000372 0.000001181 6 17 -0.000000179 -0.000000247 -0.000001417 7 17 0.000000355 0.000000219 0.000001359 8 17 0.000000277 0.000000424 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002949 RMS 0.000001428 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.26D-06 DEPred=-8.14D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 1.9257D+00 1.7487D-02 Trust test= 1.55D+00 RLast= 5.83D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05540 0.07106 0.11574 0.12573 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19054 0.20383 0.20742 Eigenvalues --- 1.21317 1.24530 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01035 -0.01931 0.00895 0.00002 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70415 0.00000 -0.00003 0.00000 -0.00003 4.70412 R2 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R3 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R4 4.70416 0.00000 -0.00003 0.00000 -0.00003 4.70413 R5 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R6 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R7 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R8 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 A1 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 A2 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 A3 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A6 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A7 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A8 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A9 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A10 1.91652 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A13 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A14 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 1.95104 0.00000 0.00000 -0.00001 0.00000 1.95104 D3 -1.95126 0.00000 0.00000 0.00001 0.00001 -1.95125 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -1.95106 0.00000 0.00000 0.00001 0.00000 -1.95106 D6 1.95124 0.00000 0.00000 -0.00001 0.00000 1.95124 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D8 -1.95105 0.00000 0.00000 0.00001 0.00000 -1.95105 D9 1.95126 0.00000 0.00000 -0.00001 -0.00001 1.95125 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 1.95105 0.00000 0.00000 -0.00001 0.00000 1.95105 D12 -1.95125 0.00000 0.00000 0.00001 0.00001 -1.95124 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.660915D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R5 R(3,5) 2.0934 -DE/DX = 0.0 ! ! R6 R(3,6) 2.0934 -DE/DX = 0.0 ! ! R7 R(4,7) 2.0934 -DE/DX = 0.0 ! ! R8 R(4,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 88.269 -DE/DX = 0.0 ! ! A2 A(3,2,4) 88.2688 -DE/DX = 0.0 ! ! A3 A(1,3,2) 91.7311 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.8089 -DE/DX = 0.0 ! ! A5 A(1,3,6) 109.8095 -DE/DX = 0.0 ! ! A6 A(2,3,5) 109.8083 -DE/DX = 0.0 ! ! A7 A(2,3,6) 109.8094 -DE/DX = 0.0 ! ! A8 A(5,3,6) 121.7569 -DE/DX = 0.0 ! ! A9 A(1,4,2) 91.7311 -DE/DX = 0.0 ! ! A10 A(1,4,7) 109.8088 -DE/DX = 0.0 ! ! A11 A(1,4,8) 109.8089 -DE/DX = 0.0 ! ! A12 A(2,4,7) 109.8095 -DE/DX = 0.0 ! ! A13 A(2,4,8) 109.8089 -DE/DX = 0.0 ! ! A14 A(7,4,8) 121.7569 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0055 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 111.7865 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -111.7987 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0055 -DE/DX = 0.0 ! ! D5 D(3,1,4,7) -111.7877 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 111.7981 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0055 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) -111.7871 -DE/DX = 0.0 ! ! D9 D(4,2,3,6) 111.7988 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0055 -DE/DX = 0.0 ! ! D11 D(3,2,4,7) 111.7871 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) -111.7981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.768092 2.466485 0.219183 2 35 0 3.294951 -0.059975 0.219511 3 13 0 0.805885 -0.022559 0.219602 4 13 0 3.257156 2.429072 0.219331 5 17 0 0.085635 -0.742703 2.048567 6 17 0 0.085454 -0.743339 -1.609039 7 17 0 3.977388 3.149675 2.048121 8 17 0 3.977605 3.149392 -1.609486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573236 0.000000 3 Al 2.489330 2.489347 0.000000 4 Al 2.489345 2.489334 3.466875 0.000000 5 Cl 3.756498 3.756497 2.093438 4.844049 0.000000 6 Cl 3.756509 3.756521 2.093436 4.844256 3.657607 7 Cl 3.756506 3.756513 4.844066 2.093437 5.504211 8 Cl 3.756510 3.756499 4.844238 2.093437 6.608872 6 7 8 6 Cl 0.000000 7 Cl 6.608897 0.000000 8 Cl 5.504742 3.657607 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 35 0 0.000006 -0.000029 1.786617 2 35 0 -0.000006 -0.000169 -1.786619 3 13 0 1.733437 0.000021 0.000005 4 13 0 -1.733438 0.000019 -0.000003 5 17 0 2.752092 1.828907 -0.000083 6 17 0 2.752385 -1.828700 0.000074 7 17 0 -2.752120 1.828889 -0.000057 8 17 0 -2.752358 -1.828718 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815834 -0.047320 0.213347 0.213342 -0.017820 -0.017819 2 Br -0.047320 6.815837 0.213342 0.213346 -0.017820 -0.017819 3 Al 0.213347 0.213342 11.303505 -0.036929 0.412330 0.412332 4 Al 0.213342 0.213346 -0.036929 11.303505 -0.004220 -0.004220 5 Cl -0.017820 -0.017820 0.412330 -0.004220 16.828080 -0.017302 6 Cl -0.017819 -0.017819 0.412332 -0.004220 -0.017302 16.828074 7 Cl -0.017820 -0.017819 -0.004220 0.412330 0.000048 -0.000001 8 Cl -0.017819 -0.017820 -0.004220 0.412331 -0.000001 0.000047 7 8 1 Br -0.017820 -0.017819 2 Br -0.017819 -0.017820 3 Al -0.004220 -0.004220 4 Al 0.412330 0.412331 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Br -0.123926 2 Br -0.123928 3 Al 0.490514 4 Al 0.490515 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123926 2 Br -0.123928 3 Al 0.490514 4 Al 0.490515 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 Electronic spatial extent (au): = 3338.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7039 YY= -114.1682 ZZ= -104.1858 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1819 YYYY= -1154.9765 ZZZZ= -708.5741 XXXY= -0.0006 XXXZ= 0.0013 YYYX= -0.0007 YYYZ= 0.0076 ZZZX= 0.0006 ZZZY= 0.0092 XXYY= -710.1742 XXZZ= -580.3110 YYZZ= -317.4716 XXYZ= 0.0050 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 7.500351929268D+02 E-N=-7.084745531256D+03 KE= 2.329846335308D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 1 Opt imisation\\0,1\Br,0.7680922967,2.4664845265,0.2191833456\Br,3.29495086 14,-0.0599754443,0.2195105837\Al,0.8058850643,-0.0225589796,0.21960211 39\Al,3.2571561957,2.4290718373,0.2193305109\Cl,0.0856351881,-0.742702 699,2.0485674027\Cl,0.0854540459,-0.7433387171,-1.6090394362\Cl,3.9773 880868,3.1496746867,2.0481208188\Cl,3.9776048411,3.1493916995,-1.60948 62994\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.406308\RMSD=3.146e- 09\RMSF=1.823e-06\Dipole=-0.0000017,0.0000064,-0.0000776\Quadrupole=1. 04736,1.0459562,-2.0933161,-4.281741,0.0006024,-0.0003666\PG=C01 [X(Al 2Br2Cl4)]\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 8 minutes 1.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 15:12:27 2014.