Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89469/Gau-13605.inp" -scrdir="/home/scan-user-1/run/89469/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13606. 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.6647756.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 3 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.25993 0.43171 0.21948 Al 2.80311 1.9749 0.21948 Cl 0.34644 -0.48239 2.04911 Cl 3.71674 2.88935 2.04886 Br 0.28457 -0.54391 -1.73218 Br 3.77831 2.94973 -1.73265 Cl 2.80317 0.43171 0.21948 Cl 1.25988 1.9749 0.21921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.5109 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0671 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0925 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.0856 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0826 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.0016 estimate D2E/DX2 ! ! A7 A(4,2,6) 109.5196 estimate D2E/DX2 ! ! A8 A(4,2,7) 114.093 estimate D2E/DX2 ! ! A9 A(4,2,8) 114.0802 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0706 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0724 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.0022 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9985 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -116.547 estimate D2E/DX2 ! ! D2 D(5,1,7,2) 116.5601 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 116.5243 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -116.5628 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.01 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 116.5393 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -116.5456 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.01 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -116.5508 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 116.544 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.259926 0.431710 0.219476 2 13 0 2.803112 1.974900 0.219476 3 17 0 0.346441 -0.482389 2.049112 4 17 0 3.716743 2.889348 2.048864 5 35 0 0.284566 -0.543907 -1.732176 6 35 0 3.778310 2.949728 -1.732651 7 17 0 2.803173 0.431710 0.219476 8 17 0 1.259883 1.974897 0.219206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.926967 0.000000 4 Cl 3.927162 2.240000 4.767341 0.000000 5 Br 2.390000 4.061577 3.782294 6.153320 0.000000 6 Br 4.061215 2.390000 6.152957 3.782499 4.940823 7 Cl 1.543247 1.543190 3.196667 3.197070 3.332290 8 Cl 1.543187 1.543229 3.197059 3.196879 3.332193 6 7 8 6 Br 0.000000 7 Cl 3.331982 0.000000 8 Cl 3.332044 2.182469 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091096 0.453854 0.000104 2 13 0 -1.091302 0.453870 -0.000012 3 17 0 2.383406 2.283481 -0.000402 4 17 0 -2.383936 2.283268 0.000355 5 35 0 2.470631 -1.497807 0.000148 6 35 0 -2.470192 -1.498247 -0.000197 7 17 0 -0.000086 0.453778 -1.091196 8 17 0 -0.000131 0.453677 1.091273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115152 0.3350918 0.2331024 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 1000.2054833284 Hartrees. 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= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2351.17229424 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 ********************************************************************** 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 -- -101.62134-101.62132-101.52352-101.52350 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61152 -9.61146 -9.45549 -9.45547 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35853 Alpha occ. eigenvalues -- -7.35847 -7.21514 -7.21513 -7.21064 -7.21063 Alpha occ. eigenvalues -- -7.21050 -7.21049 -4.30065 -4.29961 -2.86093 Alpha occ. eigenvalues -- -2.85737 -2.85643 -2.85304 -2.83635 -2.83565 Alpha occ. eigenvalues -- -1.19050 -1.03445 -0.81780 -0.81455 -0.76739 Alpha occ. eigenvalues -- -0.76542 -0.68107 -0.67138 -0.64737 -0.61943 Alpha occ. eigenvalues -- -0.53104 -0.47295 -0.41864 -0.39478 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33886 -0.33542 -0.33189 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30420 Alpha virt. eigenvalues -- -0.06332 -0.00742 -0.00452 -0.00296 0.01686 Alpha virt. eigenvalues -- 0.02562 0.04038 0.04930 0.06416 0.07408 Alpha virt. eigenvalues -- 0.10008 0.13805 0.15509 0.15814 0.17090 Alpha virt. eigenvalues -- 0.20560 0.22680 0.24421 0.24496 0.26869 Alpha virt. eigenvalues -- 0.27355 0.27386 0.36583 0.37178 0.39639 Alpha virt. eigenvalues -- 0.40040 0.42506 0.43734 0.45134 0.47106 Alpha virt. eigenvalues -- 0.48532 0.53496 0.53591 0.53880 0.56989 Alpha virt. eigenvalues -- 0.57806 0.59434 0.60024 0.61611 0.65648 Alpha virt. eigenvalues -- 0.66421 0.66541 0.68233 0.69646 0.71630 Alpha virt. eigenvalues -- 0.77014 0.83596 0.84086 0.84209 0.86778 Alpha virt. eigenvalues -- 0.86813 0.87042 0.88977 0.89453 0.90494 Alpha virt. eigenvalues -- 0.95117 0.96976 1.03164 1.05278 1.09133 Alpha virt. eigenvalues -- 1.13132 1.16852 1.21788 1.29215 1.46243 Alpha virt. eigenvalues -- 1.55819 1.68959 1.69726 19.20744 19.56228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.323993 -0.466325 0.398145 -0.020747 0.444616 -0.015064 2 Al -0.466325 12.323944 -0.020738 0.398169 -0.015088 0.444565 3 Cl 0.398145 -0.020738 16.965286 -0.000127 -0.022552 -0.000055 4 Cl -0.020747 0.398169 -0.000127 16.965215 -0.000055 -0.022540 5 Br 0.444616 -0.015088 -0.022552 -0.000055 6.854287 -0.000244 6 Br -0.015064 0.444565 -0.000055 -0.022540 -0.000244 6.854362 7 Cl 0.318933 0.318940 -0.027117 -0.027087 -0.026208 -0.026225 8 Cl 0.318914 0.318937 -0.027087 -0.027102 -0.026216 -0.026218 7 8 1 Al 0.318933 0.318914 2 Al 0.318940 0.318937 3 Cl -0.027117 -0.027087 4 Cl -0.027087 -0.027102 5 Br -0.026208 -0.026216 6 Br -0.026225 -0.026218 7 Cl 15.881204 -0.189178 8 Cl -0.189178 15.881219 Mulliken charges: 1 1 Al -0.302465 2 Al -0.302403 3 Cl -0.265756 4 Cl -0.265726 5 Br -0.208540 6 Br -0.208580 7 Cl 0.776739 8 Cl 0.776731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302465 2 Al -0.302403 3 Cl -0.265756 4 Cl -0.265726 5 Br -0.208540 6 Br -0.208580 7 Cl 0.776739 8 Cl 0.776731 Electronic spatial extent (au): = 2292.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.1180 Z= 0.0005 Tot= 0.1180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.2547 YY= -117.6313 ZZ= -95.2895 XY= -0.0022 XZ= 0.0016 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8629 YY= -4.2395 ZZ= 18.1023 XY= -0.0022 XZ= 0.0016 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0177 YYY= -117.7385 ZZZ= -0.0003 XYY= 0.0054 XXY= -42.8045 XXZ= -0.0001 XZZ= 0.0037 YZZ= -28.9419 YYZ= -0.0009 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.2645 YYYY= -1466.0088 ZZZZ= -275.0293 XXXY= 0.0052 XXXZ= 0.0311 YYYX= 0.0011 YYYZ= 0.0012 ZZZX= 0.0291 ZZZY= 0.0020 XXYY= -686.4058 XXZZ= -439.8047 YYZZ= -287.0673 XXYZ= 0.0005 YYXZ= 0.0128 ZZXY= 0.0030 N-N= 1.000205483328D+03 E-N=-7.584792321432D+03 KE= 2.337833817944D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.723319961 -0.723536880 0.007777228 2 13 0.723368159 0.723518553 0.007753594 3 17 0.011812847 0.011833696 -0.020991520 4 17 -0.011822651 -0.011838172 -0.020995901 5 35 0.006798372 0.006800627 0.012310383 6 35 -0.006787557 -0.006783916 0.012312211 7 17 0.799114856 -0.799236400 0.001053369 8 17 -0.799164064 0.799242492 0.000780635 ------------------------------------------------------------------- Cartesian Forces: Max 0.799242492 RMS 0.440184814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752073352 RMS 0.258961337 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 --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.65256734D-01 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04063936 RMS(Int)= 0.00078091 Iteration 2 RMS(Cart)= 0.00111333 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02679 0.00000 -0.02121 -0.02121 4.21178 R2 4.51645 -0.01560 0.00000 -0.01370 -0.01370 4.50275 R3 2.91631 0.75192 0.00000 0.14198 0.14198 3.05829 R4 2.91620 0.75207 0.00000 0.14196 0.14196 3.05816 R5 4.23299 -0.02680 0.00000 -0.02122 -0.02122 4.21177 R6 4.51645 -0.01559 0.00000 -0.01369 -0.01369 4.50276 R7 2.91621 0.75207 0.00000 0.14197 0.14197 3.05817 R8 2.91628 0.75196 0.00000 0.14198 0.14198 3.05826 A1 1.91132 0.00390 0.00000 0.00182 0.00167 1.91300 A2 1.99085 -0.01496 0.00000 -0.01062 -0.01064 1.98021 A3 1.99129 -0.01497 0.00000 -0.01064 -0.01065 1.98064 A4 1.99117 -0.01360 0.00000 -0.00958 -0.00961 1.98156 A5 1.99112 -0.01360 0.00000 -0.00958 -0.00961 1.98151 A6 1.57082 0.05840 0.00000 0.04264 0.04265 1.61348 A7 1.91148 0.00388 0.00000 0.00181 0.00166 1.91314 A8 1.99130 -0.01498 0.00000 -0.01064 -0.01066 1.98064 A9 1.99107 -0.01497 0.00000 -0.01063 -0.01065 1.98042 A10 1.99091 -0.01358 0.00000 -0.00956 -0.00959 1.98131 A11 1.99094 -0.01358 0.00000 -0.00956 -0.00960 1.98134 A12 1.57083 0.05839 0.00000 0.04264 0.04265 1.61349 A13 1.57076 -0.05839 0.00000 -0.04264 -0.04265 1.52810 A14 1.57077 -0.05841 0.00000 -0.04264 -0.04265 1.52812 D1 -2.03413 -0.00958 0.00000 -0.00740 -0.00732 -2.04145 D2 2.03436 0.01045 0.00000 0.00809 0.00803 2.04239 D3 0.00017 -0.00049 0.00000 -0.00037 -0.00038 -0.00020 D4 2.03373 0.00962 0.00000 0.00743 0.00735 2.04108 D5 -2.03440 -0.01045 0.00000 -0.00809 -0.00803 -2.04243 D6 -0.00017 0.00049 0.00000 0.00037 0.00038 0.00020 D7 2.03399 0.00960 0.00000 0.00742 0.00734 2.04134 D8 -2.03410 -0.01046 0.00000 -0.00810 -0.00804 -2.04214 D9 -0.00017 0.00049 0.00000 0.00037 0.00038 0.00020 D10 -2.03420 -0.00958 0.00000 -0.00740 -0.00733 -2.04152 D11 2.03408 0.01046 0.00000 0.00810 0.00804 2.04212 D12 0.00017 -0.00049 0.00000 -0.00037 -0.00038 -0.00020 Item Value Threshold Converged? Maximum Force 0.752073 0.000450 NO RMS Force 0.258961 0.000300 NO Maximum Displacement 0.103262 0.001800 NO RMS Displacement 0.040496 0.001200 NO Predicted change in Energy=-3.247115D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.239806 0.411581 0.219853 2 13 0 2.823233 1.995022 0.219844 3 17 0 0.332701 -0.496105 2.042134 4 17 0 3.730476 2.903066 2.041873 5 35 0 0.267763 -0.560722 -1.726236 6 35 0 3.795118 2.966557 -1.726713 7 17 0 2.857818 0.377077 0.220156 8 17 0 1.205242 2.029523 0.219870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239314 0.000000 3 Cl 2.228776 3.966006 0.000000 4 Cl 3.966193 2.228772 4.806166 0.000000 5 Br 2.382752 4.104812 3.769484 6.179551 0.000000 6 Br 4.104466 2.382757 6.179205 3.769676 4.988380 7 Cl 1.618379 1.618315 3.233924 3.234317 3.372876 8 Cl 1.618311 1.618359 3.234311 3.234127 3.372768 6 7 8 6 Br 0.000000 7 Cl 3.372572 0.000000 8 Cl 3.372637 2.337003 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.119561 0.452939 0.000099 2 13 0 -1.119752 0.452962 -0.000013 3 17 0 2.402838 2.275201 -0.000380 4 17 0 -2.403328 2.275009 0.000343 5 35 0 2.494394 -1.493171 0.000140 6 35 0 -2.493986 -1.493577 -0.000188 7 17 0 -0.000083 0.453168 -1.168467 8 17 0 -0.000120 0.453061 1.168536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061596 0.3262786 0.2305906 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 976.8742808279 Hartrees. 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= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-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 0.000000 0.000000 0.000004 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) = -2351.54943568 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.534958713 -0.535149199 0.007121707 2 13 0.534999891 0.535130688 0.007093140 3 17 0.011161947 0.011181134 -0.019406742 4 17 -0.011170572 -0.011184881 -0.019410098 5 35 0.006521154 0.006523162 0.011341643 6 35 -0.006511589 -0.006508301 0.011344316 7 17 0.582771051 -0.582867263 0.001055753 8 17 -0.582813169 0.582874660 0.000860280 ------------------------------------------------------------------- Cartesian Forces: Max 0.582874660 RMS 0.323116887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550732816 RMS 0.189285727 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0238D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05893726 RMS(Int)= 0.02800847 Iteration 2 RMS(Cart)= 0.02590202 RMS(Int)= 0.00030681 Iteration 3 RMS(Cart)= 0.00007753 RMS(Int)= 0.00030295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21178 -0.02496 -0.04242 0.00000 -0.04242 4.16935 R2 4.50275 -0.01459 -0.02739 0.00000 -0.02739 4.47535 R3 3.05829 0.55060 0.28396 0.00000 0.28396 3.34225 R4 3.05816 0.55073 0.28393 0.00000 0.28393 3.34209 R5 4.21177 -0.02497 -0.04244 0.00000 -0.04244 4.16933 R6 4.50276 -0.01458 -0.02738 0.00000 -0.02738 4.47538 R7 3.05817 0.55073 0.28393 0.00000 0.28393 3.34210 R8 3.05826 0.55063 0.28395 0.00000 0.28395 3.34221 A1 1.91300 0.00347 0.00334 0.00000 0.00246 1.91545 A2 1.98021 -0.00785 -0.02128 0.00000 -0.02137 1.95883 A3 1.98064 -0.00787 -0.02131 0.00000 -0.02140 1.95923 A4 1.98156 -0.00668 -0.01922 0.00000 -0.01941 1.96215 A5 1.98151 -0.00668 -0.01922 0.00000 -0.01942 1.96209 A6 1.61348 0.02732 0.08531 0.00000 0.08539 1.69887 A7 1.91314 0.00346 0.00332 0.00000 0.00244 1.91558 A8 1.98064 -0.00787 -0.02131 0.00000 -0.02141 1.95924 A9 1.98042 -0.00786 -0.02130 0.00000 -0.02140 1.95903 A10 1.98131 -0.00666 -0.01919 0.00000 -0.01938 1.96193 A11 1.98134 -0.00666 -0.01919 0.00000 -0.01939 1.96196 A12 1.61349 0.02731 0.08531 0.00000 0.08539 1.69888 A13 1.52810 -0.02731 -0.08531 0.00000 -0.08539 1.44271 A14 1.52812 -0.02732 -0.08531 0.00000 -0.08539 1.44273 D1 -2.04145 -0.00338 -0.01464 0.00000 -0.01421 -2.05566 D2 2.04239 0.00422 0.01606 0.00000 0.01568 2.05807 D3 -0.00020 -0.00043 -0.00076 0.00000 -0.00082 -0.00103 D4 2.04108 0.00341 0.01470 0.00000 0.01426 2.05535 D5 -2.04243 -0.00422 -0.01606 0.00000 -0.01568 -2.05811 D6 0.00020 0.00043 0.00076 0.00000 0.00082 0.00103 D7 2.04134 0.00339 0.01468 0.00000 0.01424 2.05558 D8 -2.04214 -0.00423 -0.01607 0.00000 -0.01570 -2.05784 D9 0.00020 0.00043 0.00076 0.00000 0.00082 0.00103 D10 -2.04152 -0.00338 -0.01465 0.00000 -0.01421 -2.05574 D11 2.04212 0.00423 0.01608 0.00000 0.01570 2.05782 D12 -0.00020 -0.00043 -0.00076 0.00000 -0.00082 -0.00103 Item Value Threshold Converged? Maximum Force 0.550733 0.000450 NO RMS Force 0.189286 0.000300 NO Maximum Displacement 0.213230 0.001800 NO RMS Displacement 0.080330 0.001200 NO Predicted change in Energy=-3.979694D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.205633 0.377389 0.220595 2 13 0 2.857407 2.029198 0.220568 3 17 0 0.310641 -0.518116 2.027509 4 17 0 3.752519 2.925078 2.027222 5 35 0 0.239648 -0.588861 -1.713796 6 35 0 3.823245 2.994724 -1.714276 7 17 0 2.970654 0.264264 0.221640 8 17 0 1.092409 2.142320 0.221322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335986 0.000000 3 Cl 2.206327 4.029871 0.000000 4 Cl 4.030043 2.206315 4.868481 0.000000 5 Br 2.368256 4.177159 3.742647 6.219585 0.000000 6 Br 4.176848 2.368270 6.219275 3.742814 5.067962 7 Cl 1.768643 1.768564 3.308920 3.309285 3.454291 8 Cl 1.768559 1.768619 3.309289 3.309104 3.454162 6 7 8 6 Br 0.000000 7 Cl 3.453997 0.000000 8 Cl 3.454069 2.656106 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167911 0.450970 0.000090 2 13 0 -1.168075 0.451005 -0.000016 3 17 0 2.434032 2.257850 -0.000336 4 17 0 -2.434449 2.257693 0.000321 5 35 0 2.534156 -1.483458 0.000123 6 35 0 -2.533807 -1.483802 -0.000170 7 17 0 -0.000081 0.451948 -1.328026 8 17 0 -0.000096 0.451827 1.328080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5936096 0.3110284 0.2266753 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 936.3499383198 Hartrees. 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= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-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 -0.000001 -0.000001 0.000007 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) = -2352.01556179 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.294625056 -0.294761767 0.005790832 2 13 0.294653761 0.294745103 0.005760303 3 17 0.010157746 0.010174073 -0.016112459 4 17 -0.010164014 -0.010176128 -0.016113572 5 35 0.006291833 0.006293223 0.009431936 6 35 -0.006284781 -0.006282169 0.009436489 7 17 0.296383270 -0.296441152 0.000950827 8 17 -0.296412759 0.296448816 0.000855643 ------------------------------------------------------------------- Cartesian Forces: Max 0.296448816 RMS 0.170804968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287363804 RMS 0.098871643 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 1.68151. Iteration 1 RMS(Cart)= 0.08260590 RMS(Int)= 0.09282737 Iteration 2 RMS(Cart)= 0.06192132 RMS(Int)= 0.02416920 Iteration 3 RMS(Cart)= 0.02232082 RMS(Int)= 0.00088399 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088398 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16935 -0.02145 -0.07133 0.00000 -0.07133 4.09802 R2 4.47535 -0.01284 -0.04606 0.00000 -0.04606 4.42929 R3 3.34225 0.28727 0.47748 0.00000 0.47748 3.81973 R4 3.34209 0.28736 0.47743 0.00000 0.47743 3.81952 R5 4.16933 -0.02145 -0.07136 0.00000 -0.07136 4.09797 R6 4.47538 -0.01283 -0.04603 0.00000 -0.04603 4.42935 R7 3.34210 0.28736 0.47743 0.00000 0.47743 3.81953 R8 3.34221 0.28730 0.47746 0.00000 0.47747 3.81967 A1 1.91545 0.00415 0.00413 0.00000 0.00154 1.91699 A2 1.95883 0.00139 -0.03594 0.00000 -0.03624 1.92260 A3 1.95923 0.00137 -0.03599 0.00000 -0.03630 1.92294 A4 1.96215 0.00235 -0.03264 0.00000 -0.03327 1.92888 A5 1.96209 0.00235 -0.03265 0.00000 -0.03328 1.92881 A6 1.69887 -0.01316 0.14358 0.00000 0.14372 1.84259 A7 1.91558 0.00414 0.00410 0.00000 0.00151 1.91709 A8 1.95924 0.00137 -0.03600 0.00000 -0.03630 1.92294 A9 1.95903 0.00139 -0.03598 0.00000 -0.03627 1.92275 A10 1.96193 0.00236 -0.03259 0.00000 -0.03323 1.92870 A11 1.96196 0.00235 -0.03260 0.00000 -0.03324 1.92872 A12 1.69888 -0.01317 0.14358 0.00000 0.14373 1.84260 A13 1.44271 0.01317 -0.14358 0.00000 -0.14373 1.29898 A14 1.44273 0.01316 -0.14358 0.00000 -0.14373 1.29900 D1 -2.05566 0.00458 -0.02389 0.00000 -0.02263 -2.07829 D2 2.05807 -0.00385 0.02637 0.00000 0.02531 2.08338 D3 -0.00103 -0.00033 -0.00138 0.00000 -0.00158 -0.00261 D4 2.05535 -0.00456 0.02398 0.00000 0.02272 2.07807 D5 -2.05811 0.00385 -0.02637 0.00000 -0.02531 -2.08342 D6 0.00103 0.00033 0.00138 0.00000 0.00158 0.00261 D7 2.05558 -0.00457 0.02395 0.00000 0.02268 2.07826 D8 -2.05784 0.00384 -0.02640 0.00000 -0.02534 -2.08318 D9 0.00103 0.00033 0.00138 0.00000 0.00158 0.00261 D10 -2.05574 0.00458 -0.02390 0.00000 -0.02264 -2.07838 D11 2.05782 -0.00384 0.02641 0.00000 0.02535 2.08317 D12 -0.00103 -0.00033 -0.00138 0.00000 -0.00158 -0.00261 Item Value Threshold Converged? Maximum Force 0.287364 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.376407 0.001800 NO RMS Displacement 0.134486 0.001200 NO Predicted change in Energy=-9.770347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167154 0.338882 0.221790 2 13 0 2.895888 2.067682 0.221732 3 17 0 0.290676 -0.537995 2.001005 4 17 0 3.772453 2.944958 2.000677 5 35 0 0.209692 -0.618851 -1.691268 6 35 0 3.853222 3.024763 -1.691752 7 17 0 3.169840 0.065125 0.224485 8 17 0 0.893230 2.341434 0.224113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444846 0.000000 3 Cl 2.168579 4.091759 0.000000 4 Cl 4.091901 2.168553 4.924807 0.000000 5 Br 2.343880 4.253549 3.694047 6.246956 0.000000 6 Br 4.253300 2.343910 6.246714 3.694174 5.152789 7 Cl 2.021313 2.021210 3.436476 3.436777 3.591714 8 Cl 2.021201 2.021283 3.436791 3.436618 3.591546 6 7 8 6 Br 0.000000 7 Cl 3.591438 0.000000 8 Cl 3.591521 3.219400 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.222363 0.447254 0.000073 2 13 0 -1.222483 0.447306 -0.000018 3 17 0 2.462250 2.226415 -0.000264 4 17 0 -2.462557 2.226305 0.000290 5 35 0 2.576525 -1.465864 0.000091 6 35 0 -2.576264 -1.466118 -0.000140 7 17 0 -0.000084 0.449892 -1.609684 8 17 0 -0.000053 0.449745 1.609716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672756 0.2915186 0.2234154 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 882.7463680749 Hartrees. 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= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-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 -0.000002 -0.000002 0.000009 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) = -2352.31750416 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.116981465 -0.117047653 0.003181286 2 13 0.116995351 0.117036625 0.003153111 3 17 0.008871718 0.008883772 -0.009910729 4 17 -0.008874016 -0.008882665 -0.009907620 5 35 0.006431449 0.006431601 0.006078388 6 35 -0.006428339 -0.006426771 0.006086279 7 17 0.067812322 -0.067835775 0.000668712 8 17 -0.067827020 0.067840866 0.000650572 ------------------------------------------------------------------- Cartesian Forces: Max 0.117047653 RMS 0.055507256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081708802 RMS 0.033248442 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09436512 RMS(Int)= 0.09282383 Iteration 2 RMS(Cart)= 0.05906233 RMS(Int)= 0.02417580 Iteration 3 RMS(Cart)= 0.02142981 RMS(Int)= 0.00107184 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00107183 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09802 -0.01531 -0.07132 0.00000 -0.07132 4.02670 R2 4.42929 -0.01022 -0.04605 0.00000 -0.04605 4.38324 R3 3.81973 0.08167 0.47739 0.00000 0.47739 4.29711 R4 3.81952 0.08171 0.47733 0.00000 0.47733 4.29685 R5 4.09797 -0.01531 -0.07135 0.00000 -0.07135 4.02663 R6 4.42935 -0.01022 -0.04602 0.00000 -0.04602 4.38332 R7 3.81953 0.08171 0.47734 0.00000 0.47734 4.29687 R8 3.81967 0.08168 0.47737 0.00000 0.47737 4.29705 A1 1.91699 0.00788 0.00154 0.00000 -0.00161 1.91538 A2 1.92260 0.00873 -0.03623 0.00000 -0.03663 1.88596 A3 1.92294 0.00870 -0.03629 0.00000 -0.03670 1.88623 A4 1.92888 0.00956 -0.03327 0.00000 -0.03415 1.89473 A5 1.92881 0.00957 -0.03327 0.00000 -0.03416 1.89465 A6 1.84259 -0.04596 0.14370 0.00000 0.14375 1.98635 A7 1.91709 0.00787 0.00151 0.00000 -0.00164 1.91544 A8 1.92294 0.00871 -0.03629 0.00000 -0.03670 1.88624 A9 1.92275 0.00872 -0.03627 0.00000 -0.03667 1.88608 A10 1.92870 0.00957 -0.03322 0.00000 -0.03412 1.89458 A11 1.92872 0.00956 -0.03323 0.00000 -0.03412 1.89460 A12 1.84260 -0.04597 0.14370 0.00000 0.14376 1.98636 A13 1.29898 0.04597 -0.14370 0.00000 -0.14376 1.15522 A14 1.29900 0.04596 -0.14370 0.00000 -0.14376 1.15524 D1 -2.07829 0.01126 -0.02263 0.00000 -0.02114 -2.09943 D2 2.08338 -0.01075 0.02530 0.00000 0.02406 2.10743 D3 -0.00261 -0.00023 -0.00158 0.00000 -0.00183 -0.00444 D4 2.07807 -0.01125 0.02271 0.00000 0.02122 2.09928 D5 -2.08342 0.01075 -0.02530 0.00000 -0.02406 -2.10747 D6 0.00261 0.00023 0.00158 0.00000 0.00183 0.00444 D7 2.07826 -0.01126 0.02268 0.00000 0.02118 2.09944 D8 -2.08318 0.01074 -0.02533 0.00000 -0.02409 -2.10727 D9 0.00261 0.00023 0.00158 0.00000 0.00183 0.00444 D10 -2.07838 0.01126 -0.02264 0.00000 -0.02115 -2.09953 D11 2.08317 -0.01074 0.02534 0.00000 0.02410 2.10726 D12 -0.00261 -0.00023 -0.00158 0.00000 -0.00183 -0.00444 Item Value Threshold Converged? Maximum Force 0.081709 0.000450 NO RMS Force 0.033248 0.000300 NO Maximum Displacement 0.394603 0.001800 NO RMS Displacement 0.136804 0.001200 NO Predicted change in Energy=-7.984039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.153607 0.325312 0.222911 2 13 0 2.909436 2.081228 0.222827 3 17 0 0.293484 -0.535099 1.972298 4 17 0 3.769613 2.942060 1.971931 5 35 0 0.202698 -0.625873 -1.666836 6 35 0 3.860241 3.031834 -1.667320 7 17 0 3.378656 -0.143634 0.227699 8 17 0 0.684422 2.550170 0.227271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483179 0.000000 3 Cl 2.130838 4.092557 0.000000 4 Cl 4.092668 2.130799 4.916717 0.000000 5 Br 2.319510 4.269152 3.641398 6.220423 0.000000 6 Br 4.268970 2.319555 6.220256 3.641486 5.172663 7 Cl 2.273934 2.273808 3.565832 3.566048 3.729413 8 Cl 2.273796 2.273898 3.566067 3.565925 3.729202 6 7 8 6 Br 0.000000 7 Cl 3.729158 0.000000 8 Cl 3.729250 3.809918 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.241550 0.443048 0.000056 2 13 0 -1.241629 0.443111 -0.000017 3 17 0 2.458255 2.192362 -0.000193 4 17 0 -2.458462 2.192288 0.000268 5 35 0 2.586421 -1.446780 0.000054 6 35 0 -2.586242 -1.446956 -0.000111 7 17 0 -0.000099 0.447788 -1.904953 8 17 0 -0.000002 0.447603 1.904964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5354445 0.2783785 0.2244435 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 842.9233027076 Hartrees. 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= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-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 -0.000003 0.000008 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) = -2352.35772686 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.060778267 -0.060801990 -0.000146689 2 13 0.060783334 0.060796043 -0.000175185 3 17 0.007381569 0.007389328 -0.002472320 4 17 -0.007379806 -0.007384756 -0.002464466 5 35 0.006601690 0.006600591 0.002171538 6 35 -0.006602018 -0.006601458 0.002182537 7 17 -0.014627824 0.014617297 0.000448497 8 17 0.014621321 -0.014615055 0.000456089 ------------------------------------------------------------------- Cartesian Forces: Max 0.060801990 RMS 0.025861169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061162640 RMS 0.023547838 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. Eigenvalues --- 0.08882 0.08888 0.10119 0.13152 0.14427 Eigenvalues --- 0.16586 0.17088 0.17281 0.18527 0.18828 Eigenvalues --- 0.21406 0.21406 0.21460 0.21460 0.27572 Eigenvalues --- 2.17957 2.72706 2.84103 RFO step: Lambda=-6.10986768D-02 EMin= 8.88201647D-02 Quartic linear search produced a step of -0.23327. Iteration 1 RMS(Cart)= 0.12874564 RMS(Int)= 0.01017680 Iteration 2 RMS(Cart)= 0.01273132 RMS(Int)= 0.00177348 Iteration 3 RMS(Cart)= 0.00009629 RMS(Int)= 0.00177230 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02670 -0.00799 0.01664 -0.04255 -0.02592 4.00078 R2 4.38324 -0.00718 0.01074 -0.05106 -0.04032 4.34292 R3 4.29711 0.00940 -0.11136 0.05113 -0.06023 4.23688 R4 4.29685 0.00941 -0.11135 0.05112 -0.06022 4.23663 R5 4.02663 -0.00799 0.01664 -0.04253 -0.02589 4.00074 R6 4.38332 -0.00719 0.01074 -0.05111 -0.04037 4.34295 R7 4.29687 0.00941 -0.11135 0.05112 -0.06023 4.23665 R8 4.29705 0.00941 -0.11136 0.05113 -0.06023 4.23681 A1 1.91538 0.01282 0.00038 0.06304 0.05973 1.97511 A2 1.88596 0.01209 0.00855 0.03113 0.03657 1.92253 A3 1.88623 0.01207 0.00856 0.03106 0.03652 1.92276 A4 1.89473 0.01294 0.00797 0.03424 0.03929 1.93402 A5 1.89465 0.01295 0.00797 0.03427 0.03932 1.93397 A6 1.98635 -0.06116 -0.03353 -0.18711 -0.22196 1.76439 A7 1.91544 0.01281 0.00038 0.06302 0.05972 1.97516 A8 1.88624 0.01208 0.00856 0.03109 0.03655 1.92278 A9 1.88608 0.01209 0.00855 0.03112 0.03657 1.92265 A10 1.89458 0.01294 0.00796 0.03426 0.03930 1.93389 A11 1.89460 0.01294 0.00796 0.03425 0.03929 1.93389 A12 1.98636 -0.06116 -0.03353 -0.18712 -0.22196 1.76440 A13 1.15522 0.06116 0.03354 0.18711 0.22196 1.37718 A14 1.15524 0.06116 0.03354 0.18711 0.22196 1.37720 D1 -2.09943 0.01480 0.00493 0.05667 0.06170 -2.03774 D2 2.10743 -0.01454 -0.00561 -0.05526 -0.06110 2.04634 D3 -0.00444 -0.00016 0.00043 -0.00059 -0.00003 -0.00447 D4 2.09928 -0.01480 -0.00495 -0.05667 -0.06171 2.03757 D5 -2.10747 0.01455 0.00561 0.05527 0.06110 -2.04637 D6 0.00444 0.00016 -0.00043 0.00059 0.00003 0.00447 D7 2.09944 -0.01481 -0.00494 -0.05668 -0.06172 2.03773 D8 -2.10727 0.01454 0.00562 0.05523 0.06108 -2.04619 D9 0.00444 0.00016 -0.00043 0.00059 0.00003 0.00447 D10 -2.09953 0.01481 0.00493 0.05668 0.06171 -2.03782 D11 2.10726 -0.01454 -0.00562 -0.05522 -0.06107 2.04619 D12 -0.00444 -0.00016 0.00043 -0.00059 -0.00003 -0.00447 Item Value Threshold Converged? Maximum Force 0.061163 0.000450 NO RMS Force 0.023548 0.000300 NO Maximum Displacement 0.244672 0.001800 NO RMS Displacement 0.139710 0.001200 NO Predicted change in Energy=-3.741528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.024155 0.195837 0.221514 2 13 0 3.038887 2.210698 0.221398 3 17 0 0.208084 -0.620459 1.996310 4 17 0 3.855025 3.027451 1.995926 5 35 0 0.120389 -0.708233 -1.688319 6 35 0 3.942542 3.114176 -1.688790 7 17 0 3.255725 -0.020723 0.226559 8 17 0 0.807350 2.427251 0.226184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849353 0.000000 3 Cl 2.117123 4.379407 0.000000 4 Cl 4.379543 2.117101 5.158238 0.000000 5 Br 2.298173 4.548056 3.686717 6.440225 0.000000 6 Br 4.547851 2.298191 6.440003 3.686775 5.405522 7 Cl 2.242059 2.241938 3.574887 3.575078 3.737614 8 Cl 2.241927 2.242026 3.575052 3.574990 3.737445 6 7 8 6 Br 0.000000 7 Cl 3.737362 0.000000 8 Cl 3.737435 3.462242 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424634 0.446295 0.000053 2 13 0 -1.424719 0.446327 -0.000024 3 17 0 2.578983 2.221031 -0.000167 4 17 0 -2.579255 2.220915 0.000214 5 35 0 2.702868 -1.463604 0.000052 6 35 0 -2.702654 -1.463794 -0.000085 7 17 0 -0.000091 0.451289 -1.731121 8 17 0 -0.000011 0.451165 1.731121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513819 0.2608655 0.2075727 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 837.8498448811 Hartrees. 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= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-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 0.000004 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) = -2352.40160694 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.030560643 -0.030584144 0.000916416 2 13 0.030566147 0.030578648 0.000897022 3 17 0.004632424 0.004637775 -0.001718963 4 17 -0.004632633 -0.004636017 -0.001714233 5 35 0.003780545 0.003779922 0.000685880 6 35 -0.003778656 -0.003778450 0.000690981 7 17 -0.002189920 0.002177510 0.000120039 8 17 0.002182736 -0.002175245 0.000122859 ------------------------------------------------------------------- Cartesian Forces: Max 0.030584144 RMS 0.012762726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023790305 RMS 0.009869326 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 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5443D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08910 0.10119 0.12611 0.14476 Eigenvalues --- 0.16388 0.17088 0.17787 0.18363 0.19495 Eigenvalues --- 0.19766 0.19767 0.19826 0.19827 0.25442 Eigenvalues --- 2.37786 2.65922 2.84103 RFO step: Lambda=-2.69359899D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of 1.03909. Iteration 1 RMS(Cart)= 0.11344662 RMS(Int)= 0.01266650 Iteration 2 RMS(Cart)= 0.01639683 RMS(Int)= 0.00470950 Iteration 3 RMS(Cart)= 0.00013638 RMS(Int)= 0.00470809 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00470809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00078 -0.00501 -0.02693 -0.02287 -0.04980 3.95098 R2 4.34292 -0.00354 -0.04190 -0.02668 -0.06857 4.27434 R3 4.23688 0.00876 -0.06259 0.03145 -0.03114 4.20574 R4 4.23663 0.00877 -0.06258 0.03145 -0.03113 4.20550 R5 4.00074 -0.00501 -0.02690 -0.02286 -0.04976 3.95098 R6 4.34295 -0.00355 -0.04195 -0.02667 -0.06862 4.27433 R7 4.23665 0.00877 -0.06258 0.03145 -0.03113 4.20552 R8 4.23681 0.00876 -0.06259 0.03145 -0.03114 4.20568 A1 1.97511 0.00815 0.06207 0.04811 0.10148 2.07659 A2 1.92253 0.00290 0.03800 -0.01492 0.01479 1.93733 A3 1.92276 0.00288 0.03795 -0.01496 0.01471 1.93746 A4 1.93402 0.00329 0.04083 -0.01485 0.01790 1.95192 A5 1.93397 0.00329 0.04086 -0.01484 0.01794 1.95191 A6 1.76439 -0.02379 -0.23063 0.00561 -0.22862 1.53577 A7 1.97516 0.00815 0.06205 0.04809 0.10145 2.07661 A8 1.92278 0.00289 0.03798 -0.01497 0.01472 1.93750 A9 1.92265 0.00289 0.03800 -0.01495 0.01476 1.93741 A10 1.93389 0.00329 0.04084 -0.01481 0.01796 1.95185 A11 1.93389 0.00329 0.04083 -0.01482 0.01794 1.95183 A12 1.76440 -0.02379 -0.23064 0.00561 -0.22862 1.53578 A13 1.37718 0.02379 0.23063 -0.00560 0.22863 1.60581 A14 1.37720 0.02379 0.23064 -0.00560 0.22863 1.60583 D1 -2.03774 0.00763 0.06411 0.02107 0.08370 -1.95404 D2 2.04634 -0.00746 -0.06348 -0.01941 -0.08164 1.96470 D3 -0.00447 0.00000 -0.00003 0.00089 0.00109 -0.00338 D4 2.03757 -0.00763 -0.06412 -0.02104 -0.08366 1.95391 D5 -2.04637 0.00746 0.06349 0.01942 0.08166 -1.96471 D6 0.00447 0.00000 0.00003 -0.00089 -0.00109 0.00338 D7 2.03773 -0.00763 -0.06413 -0.02108 -0.08372 1.95401 D8 -2.04619 0.00746 0.06347 0.01936 0.08158 -1.96461 D9 0.00447 0.00000 0.00003 -0.00089 -0.00109 0.00338 D10 -2.03782 0.00763 0.06412 0.02110 0.08373 -1.95409 D11 2.04619 -0.00746 -0.06346 -0.01936 -0.08157 1.96463 D12 -0.00447 0.00000 -0.00003 0.00089 0.00109 -0.00338 Item Value Threshold Converged? Maximum Force 0.023790 0.000450 NO RMS Force 0.009869 0.000300 NO Maximum Displacement 0.247547 0.001800 NO RMS Displacement 0.126429 0.001200 NO Predicted change in Energy=-5.672962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.899496 0.071145 0.220159 2 13 0 3.163542 2.335373 0.219966 3 17 0 0.159983 -0.668463 2.030522 4 17 0 3.903108 3.075474 2.030106 5 35 0 0.075825 -0.752874 -1.718572 6 35 0 3.987133 3.158834 -1.719031 7 17 0 3.124729 0.110251 0.223973 8 17 0 0.938340 2.296258 0.223659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.201974 0.000000 3 Cl 2.090769 4.617631 0.000000 4 Cl 4.617747 2.090769 5.294153 0.000000 5 Br 2.261884 4.777992 3.750989 6.584599 0.000000 6 Br 4.777843 2.261879 6.584408 3.751005 5.531709 7 Cl 2.225580 2.225465 3.558052 3.558166 3.716757 8 Cl 2.225455 2.225549 3.558112 3.558129 3.716639 6 7 8 6 Br 0.000000 7 Cl 3.716567 0.000000 8 Cl 3.716615 3.091751 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.600958 0.451494 0.000045 2 13 0 -1.601016 0.451485 -0.000032 3 17 0 2.646958 2.261798 -0.000102 4 17 0 -2.647194 2.261685 0.000132 5 35 0 2.765940 -1.487304 0.000031 6 35 0 -2.765769 -1.487445 -0.000042 7 17 0 -0.000072 0.455275 -1.545884 8 17 0 -0.000001 0.455212 1.545867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5625388 0.2523179 0.1968699 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 838.8263761961 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-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 0.000004 0.000000 0.000004 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) = -2352.41172860 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009620429 -0.009639390 0.001928183 2 13 0.009626128 0.009636363 0.001923439 3 17 -0.000246887 -0.000244769 0.002295893 4 17 0.000244874 0.000244332 0.002294967 5 35 -0.001082472 -0.001083758 -0.004145133 6 35 0.001085350 0.001085215 -0.004147063 7 17 0.017819421 -0.017831344 -0.000073191 8 17 -0.017825986 0.017833351 -0.000077095 ------------------------------------------------------------------- Cartesian Forces: Max 0.017833351 RMS 0.008415176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014338310 RMS 0.005669576 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= -1.01D-02 DEPred=-5.67D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 1.4270D+00 1.6561D+00 Trust test= 1.78D+00 RLast= 5.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08987 0.10117 0.11552 0.15473 Eigenvalues --- 0.16193 0.17088 0.17849 0.17849 0.17902 Eigenvalues --- 0.17902 0.17987 0.20154 0.20413 0.24540 Eigenvalues --- 2.53245 2.56078 2.84103 RFO step: Lambda=-4.51318226D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.23157. Iteration 1 RMS(Cart)= 0.03193991 RMS(Int)= 0.00081765 Iteration 2 RMS(Cart)= 0.00089798 RMS(Int)= 0.00066459 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95098 0.00216 0.01153 -0.00657 0.00497 3.95595 R2 4.27434 0.00434 0.01588 0.01776 0.03364 4.30798 R3 4.20574 0.01432 0.00721 0.07789 0.08510 4.29084 R4 4.20550 0.01434 0.00721 0.07789 0.08510 4.29060 R5 3.95098 0.00216 0.01152 -0.00656 0.00496 3.95594 R6 4.27433 0.00435 0.01589 0.01777 0.03366 4.30799 R7 4.20552 0.01434 0.00721 0.07789 0.08510 4.29062 R8 4.20568 0.01433 0.00721 0.07789 0.08510 4.29078 A1 2.07659 0.00177 -0.02350 0.02685 0.00412 2.08070 A2 1.93733 -0.00180 -0.00343 -0.00761 -0.00986 1.92747 A3 1.93746 -0.00181 -0.00341 -0.00765 -0.00988 1.92758 A4 1.95192 -0.00197 -0.00415 -0.00716 -0.01016 1.94176 A5 1.95191 -0.00197 -0.00415 -0.00715 -0.01016 1.94176 A6 1.53577 0.00684 0.05294 -0.00817 0.04537 1.58114 A7 2.07661 0.00177 -0.02349 0.02684 0.00411 2.08072 A8 1.93750 -0.00181 -0.00341 -0.00765 -0.00989 1.92761 A9 1.93741 -0.00181 -0.00342 -0.00763 -0.00988 1.92753 A10 1.95185 -0.00196 -0.00416 -0.00713 -0.01014 1.94171 A11 1.95183 -0.00196 -0.00416 -0.00713 -0.01014 1.94169 A12 1.53578 0.00684 0.05294 -0.00817 0.04537 1.58115 A13 1.60581 -0.00684 -0.05294 0.00817 -0.04537 1.56043 A14 1.60583 -0.00684 -0.05294 0.00817 -0.04537 1.56045 D1 -1.95404 -0.00052 -0.01938 0.01265 -0.00626 -1.96030 D2 1.96470 0.00054 0.01890 -0.01185 0.00661 1.97131 D3 -0.00338 0.00006 -0.00025 0.00027 -0.00001 -0.00339 D4 1.95391 0.00053 0.01937 -0.01261 0.00629 1.96020 D5 -1.96471 -0.00054 -0.01891 0.01186 -0.00661 -1.97132 D6 0.00338 -0.00006 0.00025 -0.00027 0.00001 0.00339 D7 1.95401 0.00052 0.01939 -0.01264 0.00627 1.96028 D8 -1.96461 -0.00054 -0.01889 0.01183 -0.00662 -1.97123 D9 0.00338 -0.00006 0.00025 -0.00027 0.00001 0.00339 D10 -1.95409 -0.00052 -0.01939 0.01266 -0.00626 -1.96035 D11 1.96463 0.00054 0.01889 -0.01182 0.00663 1.97125 D12 -0.00338 0.00006 -0.00025 0.00027 -0.00001 -0.00339 Item Value Threshold Converged? Maximum Force 0.014338 0.000450 NO RMS Force 0.005670 0.000300 NO Maximum Displacement 0.090780 0.001800 NO RMS Displacement 0.032271 0.001200 NO Predicted change in Energy=-3.411383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.902186 0.073829 0.223454 2 13 0 3.160851 2.332684 0.223247 3 17 0 0.164360 -0.664055 2.038241 4 17 0 3.898715 3.071060 2.037814 5 35 0 0.074888 -0.753832 -1.732950 6 35 0 3.988088 3.159806 -1.733420 7 17 0 3.172767 0.062223 0.227359 8 17 0 0.890301 2.344281 0.227038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194369 0.000000 3 Cl 2.093398 4.610163 0.000000 4 Cl 4.610258 2.093393 5.281713 0.000000 5 Br 2.279685 4.782934 3.773321 6.593187 0.000000 6 Br 4.782823 2.279692 6.593044 3.773336 5.534411 7 Cl 2.270614 2.270496 3.585706 3.585784 3.755744 8 Cl 2.270486 2.270583 3.585740 3.585760 3.755630 6 7 8 6 Br 0.000000 7 Cl 3.755585 0.000000 8 Cl 3.755631 3.227606 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.597164 0.458095 0.000041 2 13 0 -1.597205 0.458096 -0.000033 3 17 0 2.640766 2.272815 -0.000081 4 17 0 -2.640946 2.272730 0.000112 5 35 0 2.767270 -1.498385 0.000021 6 35 0 -2.767141 -1.498495 -0.000030 7 17 0 -0.000067 0.461971 -1.613813 8 17 0 0.000011 0.461915 1.613793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476285 0.2506617 0.1962832 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 830.0435825537 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-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 0.000000 0.000000 0.000004 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) = -2352.41564091 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005817182 -0.005832050 -0.001053276 2 13 0.005822348 0.005829284 -0.001060488 3 17 0.000368124 0.000369705 0.001105776 4 17 -0.000369144 -0.000369767 0.001106440 5 35 0.000902017 0.000901432 0.000147477 6 35 -0.000900734 -0.000900592 0.000148975 7 17 0.004125506 -0.004135885 -0.000197350 8 17 -0.004130935 0.004137872 -0.000197554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005832050 RMS 0.002976585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347983 RMS 0.001674533 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 6 7 8 DE= -3.91D-03 DEPred=-3.41D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0511D-01 Trust test= 1.15D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08704 0.08882 0.09764 0.10127 0.13986 Eigenvalues --- 0.15905 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18258 0.18258 0.19888 0.20267 0.24493 Eigenvalues --- 2.51930 2.59184 2.84103 RFO step: Lambda=-6.64269307D-04 EMin= 8.70374084D-02 Quartic linear search produced a step of 0.30007. Iteration 1 RMS(Cart)= 0.01390667 RMS(Int)= 0.00010302 Iteration 2 RMS(Cart)= 0.00010446 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95595 0.00070 0.00149 -0.00061 0.00088 3.95682 R2 4.30798 -0.00078 0.01009 -0.02335 -0.01326 4.29472 R3 4.29084 0.00434 0.02554 0.02270 0.04823 4.33907 R4 4.29060 0.00435 0.02553 0.02270 0.04824 4.33883 R5 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R6 4.30799 -0.00078 0.01010 -0.02336 -0.01326 4.29473 R7 4.29062 0.00435 0.02554 0.02270 0.04824 4.33885 R8 4.29078 0.00434 0.02554 0.02270 0.04824 4.33902 A1 2.08070 0.00200 0.00123 0.02177 0.02297 2.10368 A2 1.92747 -0.00045 -0.00296 -0.00269 -0.00569 1.92178 A3 1.92758 -0.00045 -0.00297 -0.00272 -0.00572 1.92186 A4 1.94176 -0.00069 -0.00305 -0.00408 -0.00718 1.93458 A5 1.94176 -0.00069 -0.00305 -0.00407 -0.00716 1.93459 A6 1.58114 -0.00041 0.01362 -0.01910 -0.00550 1.57564 A7 2.08072 0.00200 0.00123 0.02176 0.02296 2.10368 A8 1.92761 -0.00045 -0.00297 -0.00273 -0.00573 1.92188 A9 1.92753 -0.00045 -0.00296 -0.00271 -0.00571 1.92182 A10 1.94171 -0.00069 -0.00304 -0.00405 -0.00714 1.93457 A11 1.94169 -0.00069 -0.00304 -0.00406 -0.00715 1.93454 A12 1.58115 -0.00041 0.01362 -0.01910 -0.00550 1.57565 A13 1.56043 0.00041 -0.01362 0.01910 0.00550 1.56594 A14 1.56045 0.00041 -0.01362 0.01910 0.00550 1.56595 D1 -1.96030 0.00086 -0.00188 0.01227 0.01038 -1.94992 D2 1.97131 -0.00091 0.00198 -0.01218 -0.01018 1.96113 D3 -0.00339 0.00014 0.00000 0.00114 0.00112 -0.00227 D4 1.96020 -0.00086 0.00189 -0.01224 -0.01035 1.94985 D5 -1.97132 0.00091 -0.00198 0.01219 0.01020 -1.96112 D6 0.00339 -0.00014 0.00000 -0.00114 -0.00112 0.00226 D7 1.96028 -0.00086 0.00188 -0.01227 -0.01038 1.94990 D8 -1.97123 0.00091 -0.00199 0.01216 0.01016 -1.96107 D9 0.00339 -0.00014 0.00000 -0.00114 -0.00112 0.00226 D10 -1.96035 0.00086 -0.00188 0.01228 0.01040 -1.94996 D11 1.97125 -0.00091 0.00199 -0.01216 -0.01015 1.96110 D12 -0.00339 0.00014 0.00000 0.00114 0.00112 -0.00227 Item Value Threshold Converged? Maximum Force 0.004348 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.029997 0.001800 NO RMS Displacement 0.013870 0.001200 NO Predicted change in Energy=-4.979646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.886321 0.057956 0.222731 2 13 0 3.176714 2.348553 0.222491 3 17 0 0.162596 -0.665772 2.049393 4 17 0 3.900459 3.072770 2.048948 5 35 0 0.078013 -0.750743 -1.741366 6 35 0 3.984987 3.156735 -1.741837 7 17 0 3.182452 0.052540 0.225367 8 17 0 0.880613 2.353958 0.225055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239249 0.000000 3 Cl 2.093861 4.637740 0.000000 4 Cl 4.637802 2.093858 5.286617 0.000000 5 Br 2.272670 4.802532 3.792654 6.602789 0.000000 6 Br 4.802467 2.272674 6.602701 3.792656 5.525652 7 Cl 2.296139 2.296021 3.600357 3.600385 3.761760 8 Cl 2.296011 2.296109 3.600352 3.600381 3.761668 6 7 8 6 Br 0.000000 7 Cl 3.761646 0.000000 8 Cl 3.761682 3.254994 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.619614 0.459168 0.000040 2 13 0 -1.619635 0.459166 -0.000036 3 17 0 2.643251 2.285756 -0.000048 4 17 0 -2.643366 2.285697 0.000074 5 35 0 2.762866 -1.505012 0.000008 6 35 0 -2.762786 -1.505078 -0.000010 7 17 0 -0.000056 0.461785 -1.627509 8 17 0 0.000021 0.461749 1.627485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415279 0.2501551 0.1956547 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 825.6706027428 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-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 0.000001 0.000000 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) = -2352.41622578 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000673072 -0.000684345 0.000489836 2 13 0.000677457 0.000682454 0.000486050 3 17 0.000276430 0.000277155 0.000358030 4 17 -0.000276965 -0.000277325 0.000358809 5 35 0.000082155 0.000081461 -0.000769658 6 35 -0.000081303 -0.000081203 -0.000769241 7 17 0.000035006 -0.000044358 -0.000077191 8 17 -0.000039709 0.000046161 -0.000076635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769658 RMS 0.000414097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990153 RMS 0.000395486 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.85D-04 DEPred=-4.98D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2892D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07227 0.08882 0.09599 0.10124 0.13416 Eigenvalues --- 0.16009 0.17088 0.17206 0.18135 0.18136 Eigenvalues --- 0.18183 0.18183 0.19988 0.20329 0.24998 Eigenvalues --- 2.53097 2.59439 2.84104 RFO step: Lambda=-4.01314657D-05 EMin= 7.22731652D-02 Quartic linear search produced a step of 0.13593. Iteration 1 RMS(Cart)= 0.00528416 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95682 0.00012 0.00012 0.00013 0.00025 3.95708 R2 4.29472 0.00061 -0.00180 0.00867 0.00686 4.30159 R3 4.33907 0.00017 0.00656 -0.00028 0.00628 4.34535 R4 4.33883 0.00019 0.00656 -0.00028 0.00628 4.34511 R5 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R6 4.29473 0.00061 -0.00180 0.00867 0.00687 4.30160 R7 4.33885 0.00018 0.00656 -0.00028 0.00628 4.34513 R8 4.33902 0.00018 0.00656 -0.00028 0.00628 4.34530 A1 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A2 1.92178 -0.00025 -0.00077 -0.00117 -0.00196 1.91982 A3 1.92186 -0.00025 -0.00078 -0.00118 -0.00197 1.91989 A4 1.93458 -0.00030 -0.00098 -0.00138 -0.00238 1.93221 A5 1.93459 -0.00030 -0.00097 -0.00138 -0.00237 1.93223 A6 1.57564 -0.00025 -0.00075 -0.00369 -0.00445 1.57119 A7 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A8 1.92188 -0.00025 -0.00078 -0.00119 -0.00198 1.91991 A9 1.92182 -0.00025 -0.00078 -0.00118 -0.00197 1.91985 A10 1.93457 -0.00030 -0.00097 -0.00137 -0.00236 1.93221 A11 1.93454 -0.00030 -0.00097 -0.00137 -0.00236 1.93218 A12 1.57565 -0.00025 -0.00075 -0.00369 -0.00445 1.57120 A13 1.56594 0.00025 0.00075 0.00369 0.00445 1.57039 A14 1.56595 0.00025 0.00075 0.00369 0.00445 1.57040 D1 -1.94992 0.00045 0.00141 0.00327 0.00466 -1.94526 D2 1.96113 -0.00043 -0.00138 -0.00288 -0.00425 1.95688 D3 -0.00227 0.00005 0.00015 0.00036 0.00051 -0.00175 D4 1.94985 -0.00045 -0.00141 -0.00326 -0.00465 1.94519 D5 -1.96112 0.00044 0.00139 0.00289 0.00426 -1.95686 D6 0.00226 -0.00005 -0.00015 -0.00036 -0.00051 0.00175 D7 1.94990 -0.00045 -0.00141 -0.00327 -0.00467 1.94523 D8 -1.96107 0.00043 0.00138 0.00288 0.00425 -1.95683 D9 0.00226 -0.00005 -0.00015 -0.00036 -0.00051 0.00175 D10 -1.94996 0.00045 0.00141 0.00327 0.00467 -1.94528 D11 1.96110 -0.00043 -0.00138 -0.00288 -0.00424 1.95686 D12 -0.00227 0.00005 0.00015 0.00036 0.00051 -0.00175 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.013806 0.001800 NO RMS Displacement 0.005283 0.001200 NO Predicted change in Energy=-2.757432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882103 0.053736 0.223765 2 13 0 3.180931 2.352771 0.223510 3 17 0 0.164268 -0.664081 2.055230 4 17 0 3.898778 3.071073 2.054778 5 35 0 0.078857 -0.749918 -1.748667 6 35 0 3.984157 3.155918 -1.749142 7 17 0 3.181562 0.053427 0.225808 8 17 0 0.881500 2.353071 0.225501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251180 0.000000 3 Cl 2.093994 4.642936 0.000000 4 Cl 4.642979 2.093992 5.281850 0.000000 5 Br 2.276302 4.810304 3.805824 6.607417 0.000000 6 Br 4.810263 2.276307 6.607359 3.805824 5.523307 7 Cl 2.299461 2.299345 3.600787 3.600794 3.764398 8 Cl 2.299335 2.299431 3.600768 3.600798 3.764321 6 7 8 6 Br 0.000000 7 Cl 3.764310 0.000000 8 Cl 3.764340 3.252483 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625585 0.461848 0.000042 2 13 0 -1.625596 0.461846 -0.000038 3 17 0 2.640887 2.293233 -0.000034 4 17 0 -2.640963 2.293194 0.000055 5 35 0 2.761680 -1.510673 0.000002 6 35 0 -2.761627 -1.510717 -0.000002 7 17 0 -0.000048 0.463877 -1.626253 8 17 0 0.000023 0.463851 1.626230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386069 0.2502969 0.1953153 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 824.9804382946 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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) = -2352.41625419 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000081414 -0.000092196 -0.000231511 2 13 0.000085807 0.000090424 -0.000234231 3 17 0.000165133 0.000165583 0.000057961 4 17 -0.000165540 -0.000165794 0.000058439 5 35 0.000303943 0.000303612 0.000267789 6 35 -0.000303510 -0.000303392 0.000268435 7 17 -0.000144413 0.000135463 -0.000093653 8 17 0.000139994 -0.000133700 -0.000093230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303943 RMS 0.000189530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472248 RMS 0.000235147 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.84D-05 DEPred=-2.76D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9203D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05799 0.08882 0.10120 0.11904 0.13229 Eigenvalues --- 0.16065 0.17088 0.17167 0.18090 0.18091 Eigenvalues --- 0.18135 0.18135 0.20081 0.20362 0.25039 Eigenvalues --- 2.53509 2.59305 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23322208D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01079 -0.01079 Iteration 1 RMS(Cart)= 0.00269854 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95708 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R2 4.30159 -0.00045 0.00007 -0.00357 -0.00350 4.29809 R3 4.34535 -0.00027 0.00007 0.00017 0.00024 4.34559 R4 4.34511 -0.00026 0.00007 0.00018 0.00024 4.34536 R5 3.95707 -0.00006 0.00000 -0.00026 -0.00026 3.95681 R6 4.30160 -0.00045 0.00007 -0.00357 -0.00350 4.29810 R7 4.34513 -0.00026 0.00007 0.00018 0.00024 4.34538 R8 4.34530 -0.00026 0.00007 0.00017 0.00024 4.34554 A1 2.11283 0.00047 0.00010 0.00351 0.00361 2.11644 A2 1.91982 -0.00016 -0.00002 -0.00093 -0.00095 1.91888 A3 1.91989 -0.00016 -0.00002 -0.00093 -0.00095 1.91894 A4 1.93221 -0.00024 -0.00003 -0.00143 -0.00145 1.93075 A5 1.93223 -0.00024 -0.00003 -0.00142 -0.00145 1.93078 A6 1.57119 0.00024 -0.00005 0.00014 0.00009 1.57128 A7 2.11283 0.00047 0.00010 0.00351 0.00361 2.11643 A8 1.91991 -0.00016 -0.00002 -0.00094 -0.00096 1.91895 A9 1.91985 -0.00016 -0.00002 -0.00093 -0.00095 1.91890 A10 1.93221 -0.00024 -0.00003 -0.00142 -0.00144 1.93077 A11 1.93218 -0.00024 -0.00003 -0.00142 -0.00144 1.93073 A12 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A13 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A14 1.57040 -0.00024 0.00005 -0.00014 -0.00009 1.57031 D1 -1.94526 0.00015 0.00005 0.00154 0.00159 -1.94367 D2 1.95688 -0.00014 -0.00005 -0.00124 -0.00128 1.95560 D3 -0.00175 0.00006 0.00001 0.00046 0.00047 -0.00129 D4 1.94519 -0.00015 -0.00005 -0.00154 -0.00159 1.94361 D5 -1.95686 0.00015 0.00005 0.00124 0.00129 -1.95557 D6 0.00175 -0.00006 -0.00001 -0.00046 -0.00047 0.00129 D7 1.94523 -0.00015 -0.00005 -0.00155 -0.00160 1.94364 D8 -1.95683 0.00014 0.00005 0.00123 0.00128 -1.95555 D9 0.00175 -0.00006 -0.00001 -0.00046 -0.00047 0.00129 D10 -1.94528 0.00015 0.00005 0.00155 0.00160 -1.94368 D11 1.95686 -0.00014 -0.00005 -0.00123 -0.00127 1.95558 D12 -0.00175 0.00006 0.00001 0.00046 0.00047 -0.00129 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.006108 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-5.110619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882090 0.053723 0.223614 2 13 0 3.180943 2.352784 0.223350 3 17 0 0.166568 -0.661770 2.056733 4 17 0 3.896472 3.068757 2.056278 5 35 0 0.082089 -0.746697 -1.749317 6 35 0 3.980932 3.152701 -1.749794 7 17 0 3.181677 0.053311 0.225111 8 17 0 0.881384 2.353188 0.224808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251216 0.000000 3 Cl 2.093855 4.640613 0.000000 4 Cl 4.640645 2.093854 5.275322 0.000000 5 Br 2.274452 4.806359 3.807935 6.602254 0.000000 6 Br 4.806332 2.274455 6.602213 3.807934 5.514189 7 Cl 2.299588 2.299474 3.599592 3.599586 3.761093 8 Cl 2.299465 2.299560 3.599567 3.599594 3.761027 6 7 8 6 Br 0.000000 7 Cl 3.761021 0.000000 8 Cl 3.761047 3.252811 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625605 0.461827 0.000043 2 13 0 -1.625611 0.461826 -0.000039 3 17 0 2.637633 2.294865 -0.000026 4 17 0 -2.637688 2.294836 0.000044 5 35 0 2.757114 -1.511195 -0.000002 6 35 0 -2.757075 -1.511226 0.000002 7 17 0 -0.000043 0.463314 -1.626417 8 17 0 0.000023 0.463294 1.626394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381651 0.2509351 0.1956511 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 825.2030408591 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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) = -2352.41626114 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000200400 0.000189915 0.000095620 2 13 -0.000196151 -0.000191592 0.000093847 3 17 0.000089598 0.000089939 0.000050953 4 17 -0.000089902 -0.000090083 0.000051299 5 35 0.000067109 0.000066827 -0.000087684 6 35 -0.000066776 -0.000066704 -0.000087371 7 17 -0.000133155 0.000124406 -0.000058489 8 17 0.000128878 -0.000122709 -0.000058175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200400 RMS 0.000113978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262927 RMS 0.000147257 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 6 7 8 9 10 11 DE= -6.95D-06 DEPred=-5.11D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 2.4000D+00 2.6918D-02 Trust test= 1.36D+00 RLast= 8.97D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05628 0.08882 0.10155 0.11551 0.13719 Eigenvalues --- 0.16074 0.16124 0.17088 0.17582 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20245 0.20368 Eigenvalues --- 2.53545 2.59311 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16987067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55665 -0.52461 -0.03204 Iteration 1 RMS(Cart)= 0.00352591 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R2 4.29809 0.00003 -0.00173 0.00150 -0.00023 4.29786 R3 4.34559 -0.00024 0.00033 -0.00184 -0.00150 4.34409 R4 4.34536 -0.00023 0.00034 -0.00183 -0.00150 4.34386 R5 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R6 4.29810 0.00003 -0.00173 0.00150 -0.00023 4.29787 R7 4.34538 -0.00024 0.00034 -0.00183 -0.00150 4.34388 R8 4.34554 -0.00024 0.00034 -0.00184 -0.00150 4.34404 A1 2.11644 0.00026 0.00230 0.00132 0.00362 2.12005 A2 1.91888 -0.00011 -0.00059 -0.00054 -0.00113 1.91774 A3 1.91894 -0.00011 -0.00059 -0.00055 -0.00114 1.91780 A4 1.93075 -0.00015 -0.00089 -0.00078 -0.00167 1.92909 A5 1.93078 -0.00014 -0.00088 -0.00078 -0.00166 1.92912 A6 1.57128 0.00022 -0.00009 0.00125 0.00115 1.57243 A7 2.11643 0.00026 0.00230 0.00132 0.00362 2.12005 A8 1.91895 -0.00011 -0.00060 -0.00055 -0.00115 1.91780 A9 1.91890 -0.00011 -0.00059 -0.00055 -0.00114 1.91776 A10 1.93077 -0.00014 -0.00088 -0.00077 -0.00165 1.92911 A11 1.93073 -0.00014 -0.00088 -0.00078 -0.00166 1.92908 A12 1.57129 0.00022 -0.00009 0.00124 0.00115 1.57244 A13 1.57030 -0.00022 0.00009 -0.00124 -0.00115 1.56915 A14 1.57031 -0.00022 0.00009 -0.00124 -0.00115 1.56916 D1 -1.94367 0.00008 0.00104 0.00056 0.00159 -1.94208 D2 1.95560 -0.00005 -0.00085 -0.00008 -0.00092 1.95467 D3 -0.00129 0.00003 0.00028 0.00038 0.00065 -0.00063 D4 1.94361 -0.00008 -0.00103 -0.00055 -0.00158 1.94203 D5 -1.95557 0.00005 0.00085 0.00008 0.00093 -1.95464 D6 0.00129 -0.00003 -0.00028 -0.00038 -0.00065 0.00063 D7 1.94364 -0.00008 -0.00104 -0.00056 -0.00159 1.94204 D8 -1.95555 0.00005 0.00085 0.00007 0.00092 -1.95463 D9 0.00129 -0.00003 -0.00028 -0.00038 -0.00065 0.00063 D10 -1.94368 0.00008 0.00104 0.00056 0.00160 -1.94208 D11 1.95558 -0.00005 -0.00085 -0.00007 -0.00092 1.95467 D12 -0.00129 0.00003 0.00028 0.00038 0.00065 -0.00063 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006693 0.001800 NO RMS Displacement 0.003526 0.001200 NO Predicted change in Energy=-3.335653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.883149 0.054782 0.223799 2 13 0 3.179884 2.351726 0.223523 3 17 0 0.170050 -0.658275 2.058811 4 17 0 3.892982 3.065256 2.058351 5 35 0 0.085631 -0.743169 -1.750997 6 35 0 3.977401 3.149179 -1.751476 7 17 0 3.181940 0.053045 0.224535 8 17 0 0.881119 2.353454 0.224236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248222 0.000000 3 Cl 2.093855 4.635459 0.000000 4 Cl 4.635475 2.093855 5.265444 0.000000 5 Br 2.274331 4.801198 3.811689 6.596299 0.000000 6 Br 4.801188 2.274332 6.596280 3.811686 5.504203 7 Cl 2.298792 2.298682 3.597502 3.597482 3.758166 8 Cl 2.298673 2.298766 3.597470 3.597494 3.758115 6 7 8 6 Br 0.000000 7 Cl 3.758115 0.000000 8 Cl 3.758135 3.253561 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624111 0.462384 0.000045 2 13 0 -1.624111 0.462383 -0.000041 3 17 0 2.632709 2.297311 -0.000016 4 17 0 -2.632735 2.297296 0.000029 5 35 0 2.752111 -1.512507 -0.000006 6 35 0 -2.752092 -1.512521 0.000008 7 17 0 -0.000035 0.463114 -1.626791 8 17 0 0.000023 0.463103 1.626770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373022 0.2517275 0.1960307 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 825.5662282329 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-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 0.000001 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) = -2352.41626523 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000146606 0.000136402 0.000099220 2 13 -0.000142558 -0.000138004 0.000098470 3 17 0.000019452 0.000019660 -0.000000501 4 17 -0.000019613 -0.000019718 -0.000000340 5 35 -0.000019435 -0.000019537 -0.000063570 6 35 0.000019586 0.000019606 -0.000063488 7 17 -0.000048422 0.000039977 -0.000034970 8 17 0.000044383 -0.000038387 -0.000034821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146606 RMS 0.000070701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097279 RMS 0.000052363 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 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-3.34D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 2.4000D+00 2.5462D-02 Trust test= 1.23D+00 RLast= 8.49D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05681 0.08504 0.08882 0.10904 0.13932 Eigenvalues --- 0.14307 0.16078 0.17088 0.17461 0.18094 Eigenvalues --- 0.18094 0.18134 0.18135 0.20169 0.20371 Eigenvalues --- 2.53502 2.59347 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.00068493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55673 -0.85804 0.24846 0.05286 Iteration 1 RMS(Cart)= 0.00120310 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R2 4.29786 0.00007 0.00056 0.00001 0.00058 4.29844 R3 4.34409 -0.00010 -0.00124 0.00006 -0.00119 4.34290 R4 4.34386 -0.00009 -0.00124 0.00006 -0.00118 4.34268 R5 3.95681 -0.00001 0.00007 -0.00009 -0.00003 3.95678 R6 4.29787 0.00007 0.00056 0.00001 0.00058 4.29844 R7 4.34388 -0.00009 -0.00124 0.00006 -0.00118 4.34270 R8 4.34404 -0.00009 -0.00124 0.00006 -0.00118 4.34285 A1 2.12005 0.00003 0.00044 0.00001 0.00045 2.12050 A2 1.91774 -0.00003 -0.00024 -0.00002 -0.00026 1.91749 A3 1.91780 -0.00003 -0.00024 -0.00002 -0.00026 1.91754 A4 1.92909 -0.00003 -0.00037 -0.00001 -0.00037 1.92872 A5 1.92912 -0.00003 -0.00036 -0.00001 -0.00037 1.92875 A6 1.57243 0.00010 0.00085 0.00005 0.00090 1.57334 A7 2.12005 0.00003 0.00044 0.00001 0.00045 2.12050 A8 1.91780 -0.00003 -0.00024 -0.00002 -0.00026 1.91754 A9 1.91776 -0.00003 -0.00024 -0.00002 -0.00026 1.91749 A10 1.92911 -0.00003 -0.00036 0.00000 -0.00036 1.92875 A11 1.92908 -0.00003 -0.00036 0.00000 -0.00036 1.92871 A12 1.57244 0.00009 0.00085 0.00005 0.00090 1.57334 A13 1.56915 -0.00009 -0.00085 -0.00005 -0.00090 1.56825 A14 1.56916 -0.00010 -0.00085 -0.00005 -0.00090 1.56826 D1 -1.94208 0.00002 0.00016 0.00020 0.00036 -1.94172 D2 1.95467 0.00002 0.00010 0.00021 0.00030 1.95497 D3 -0.00063 0.00002 0.00020 0.00019 0.00039 -0.00024 D4 1.94203 -0.00002 -0.00016 -0.00019 -0.00035 1.94167 D5 -1.95464 -0.00002 -0.00009 -0.00021 -0.00030 -1.95494 D6 0.00063 -0.00002 -0.00020 -0.00019 -0.00039 0.00024 D7 1.94204 -0.00002 -0.00016 -0.00020 -0.00036 1.94168 D8 -1.95463 -0.00002 -0.00010 -0.00021 -0.00030 -1.95494 D9 0.00063 -0.00002 -0.00020 -0.00019 -0.00039 0.00024 D10 -1.94208 0.00002 0.00016 0.00020 0.00036 -1.94172 D11 1.95467 0.00002 0.00010 0.00021 0.00031 1.95497 D12 -0.00063 0.00002 0.00020 0.00019 0.00039 -0.00024 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-4.865314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.883980 0.055612 0.223883 2 13 0 3.179053 2.350896 0.223603 3 17 0 0.171432 -0.656887 2.059307 4 17 0 3.891597 3.063865 2.058846 5 35 0 0.086395 -0.742412 -1.751208 6 35 0 3.976642 3.148424 -1.751689 7 17 0 3.182143 0.052840 0.224168 8 17 0 0.880914 2.353659 0.223871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.093839 4.632747 0.000000 4 Cl 4.632757 2.093839 5.261523 0.000000 5 Br 2.274636 4.799267 3.812424 6.594227 0.000000 6 Br 4.799263 2.274638 6.594217 3.812422 5.502056 7 Cl 2.298165 2.298058 3.596642 3.596615 3.757419 8 Cl 2.298050 2.298140 3.596607 3.596629 3.757374 6 7 8 6 Br 0.000000 7 Cl 3.757376 0.000000 8 Cl 3.757395 3.254139 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622937 0.462517 0.000044 2 13 0 -1.622935 0.462516 -0.000041 3 17 0 2.630755 2.297854 -0.000011 4 17 0 -2.630768 2.297846 0.000023 5 35 0 2.751033 -1.512672 -0.000008 6 35 0 -2.751023 -1.512679 0.000010 7 17 0 -0.000032 0.462796 -1.627080 8 17 0 0.000022 0.462789 1.627060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371283 0.2519526 0.1961540 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 825.7431073076 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-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 0.000000 0.000000 0.000001 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) = -2352.41626578 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000006544 -0.000003415 0.000024858 2 13 -0.000002665 0.000001910 0.000024420 3 17 0.000003221 0.000003368 0.000002676 4 17 -0.000003316 -0.000003394 0.000002749 5 35 -0.000006842 -0.000006862 0.000004420 6 35 0.000006899 0.000006892 0.000004506 7 17 -0.000003869 -0.000004362 -0.000031854 8 17 0.000000027 0.000005863 -0.000031777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031854 RMS 0.000012349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022141 RMS 0.000011858 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 6 7 8 9 10 11 12 13 DE= -5.49D-07 DEPred=-4.87D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05326 0.06867 0.08882 0.12391 0.14090 Eigenvalues --- 0.14787 0.16073 0.17088 0.17493 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53444 2.59375 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.51945476D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27948 -0.40444 0.19511 -0.05864 -0.01150 Iteration 1 RMS(Cart)= 0.00030723 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R2 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R3 4.34290 0.00000 -0.00005 -0.00001 -0.00006 4.34284 R4 4.34268 0.00001 -0.00005 0.00000 -0.00006 4.34263 R5 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R6 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R7 4.34270 0.00000 -0.00005 -0.00001 -0.00006 4.34264 R8 4.34285 0.00000 -0.00005 -0.00001 -0.00006 4.34279 A1 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A2 1.91749 0.00000 -0.00002 0.00000 -0.00002 1.91747 A3 1.91754 0.00000 -0.00002 0.00000 -0.00002 1.91751 A4 1.92872 0.00000 -0.00002 0.00000 -0.00002 1.92870 A5 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92874 A6 1.57334 0.00000 0.00006 0.00000 0.00006 1.57339 A7 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A8 1.91754 0.00000 -0.00002 0.00000 -0.00002 1.91751 A9 1.91749 0.00000 -0.00002 0.00000 -0.00002 1.91747 A10 1.92875 0.00000 -0.00002 0.00001 -0.00002 1.92873 A11 1.92871 0.00000 -0.00002 0.00001 -0.00002 1.92870 A12 1.57334 0.00000 0.00006 -0.00001 0.00006 1.57340 A13 1.56825 0.00000 -0.00006 0.00001 -0.00006 1.56819 A14 1.56826 0.00000 -0.00006 0.00000 -0.00006 1.56820 D1 -1.94172 0.00002 0.00007 0.00020 0.00027 -1.94145 D2 1.95497 0.00002 0.00006 0.00020 0.00026 1.95524 D3 -0.00024 0.00002 0.00007 0.00020 0.00026 0.00002 D4 1.94167 -0.00002 -0.00007 -0.00020 -0.00027 1.94141 D5 -1.95494 -0.00002 -0.00006 -0.00020 -0.00026 -1.95520 D6 0.00024 -0.00002 -0.00007 -0.00020 -0.00026 -0.00002 D7 1.94168 -0.00002 -0.00007 -0.00020 -0.00027 1.94141 D8 -1.95494 -0.00002 -0.00006 -0.00020 -0.00026 -1.95520 D9 0.00024 -0.00002 -0.00007 -0.00020 -0.00026 -0.00002 D10 -1.94172 0.00002 0.00007 0.00020 0.00027 -1.94145 D11 1.95497 0.00002 0.00006 0.00020 0.00026 1.95524 D12 -0.00024 0.00002 0.00007 0.00020 0.00026 0.00002 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.426260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.298 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2981 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4959 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8639 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8668 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.5073 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5095 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1455 -DE/DX = 0.0 ! ! A7 A(4,2,6) 121.4957 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8668 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8643 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5093 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.5071 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.146 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8538 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8547 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -111.2523 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) 112.0118 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0138 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.2497 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -112.0098 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0138 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 111.2502 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -112.0097 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0138 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -111.2526 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 112.0117 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.883980 0.055612 0.223883 2 13 0 3.179053 2.350896 0.223603 3 17 0 0.171432 -0.656887 2.059307 4 17 0 3.891597 3.063865 2.058846 5 35 0 0.086395 -0.742412 -1.751208 6 35 0 3.976642 3.148424 -1.751689 7 17 0 3.182143 0.052840 0.224168 8 17 0 0.880914 2.353659 0.223871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.093839 4.632747 0.000000 4 Cl 4.632757 2.093839 5.261523 0.000000 5 Br 2.274636 4.799267 3.812424 6.594227 0.000000 6 Br 4.799263 2.274638 6.594217 3.812422 5.502056 7 Cl 2.298165 2.298058 3.596642 3.596615 3.757419 8 Cl 2.298050 2.298140 3.596607 3.596629 3.757374 6 7 8 6 Br 0.000000 7 Cl 3.757376 0.000000 8 Cl 3.757395 3.254139 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622937 0.462517 0.000044 2 13 0 -1.622935 0.462516 -0.000041 3 17 0 2.630755 2.297854 -0.000011 4 17 0 -2.630768 2.297846 0.000023 5 35 0 2.751033 -1.512672 -0.000008 6 35 0 -2.751023 -1.512679 0.000010 7 17 0 -0.000032 0.462796 -1.627080 8 17 0 0.000022 0.462789 1.627060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371283 0.2519526 0.1961540 ********************************************************************** 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 -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66652 0.69239 0.73928 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16204 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289961 -0.043783 0.420136 -0.004531 0.449267 -0.002275 2 Al -0.043783 11.289963 -0.004531 0.420136 -0.002275 0.449267 3 Cl 0.420136 -0.004531 16.823444 0.000022 -0.017297 -0.000003 4 Cl -0.004531 0.420136 0.000022 16.823445 -0.000003 -0.017297 5 Br 0.449267 -0.002275 -0.017297 -0.000003 6.755364 0.000004 6 Br -0.002275 0.449267 -0.000003 -0.017297 0.000004 6.755369 7 Cl 0.199047 0.199089 -0.018397 -0.018398 -0.018077 -0.018079 8 Cl 0.199090 0.199053 -0.018399 -0.018397 -0.018079 -0.018078 7 8 1 Al 0.199047 0.199090 2 Al 0.199089 0.199053 3 Cl -0.018397 -0.018399 4 Cl -0.018398 -0.018397 5 Br -0.018077 -0.018079 6 Br -0.018079 -0.018078 7 Cl 16.884124 -0.050100 8 Cl -0.050100 16.884104 Mulliken charges: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.184976 4 Cl -0.184977 5 Br -0.148905 6 Br -0.148908 7 Cl -0.159208 8 Cl -0.159194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.184976 4 Cl -0.184977 5 Br -0.148905 6 Br -0.148908 7 Cl -0.159208 8 Cl -0.159194 Electronic spatial extent (au): = 2834.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1873 Z= 0.0001 Tot= 0.1873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8633 YY= -114.4947 ZZ= -102.9070 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0730 ZZ= 8.5147 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -115.3441 ZZZ= 0.0005 XYY= 0.0004 XXY= -38.0394 XXZ= 0.0000 XZZ= 0.0002 YZZ= -32.7964 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.6317 YYYY= -1429.0406 ZZZZ= -521.2830 XXXY= -0.0002 XXXZ= 0.0005 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0016 ZZZY= 0.0000 XXYY= -767.7743 XXZZ= -572.4212 YYZZ= -330.6529 XXYZ= -0.0002 YYXZ= -0.0015 ZZXY= 0.0000 N-N= 8.257431073076D+02 E-N=-7.234912481744D+03 KE= 2.329923317341D+03 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 3 Opt imisation\\0,1\Al,0.8839801699,0.0556118185,0.2238831826\Al,3.17905251 13,2.3508957717,0.2236032361\Cl,0.1714322865,-0.6568870283,2.059307404 5\Cl,3.89159723,3.0638652108,2.058846428\Br,0.0863946904,-0.7424118483 ,-1.7512083692\Br,3.9766417554,3.1484239417,-1.7516887291\Cl,3.1821433 485,0.0528401596,0.2241679256\Cl,0.880914378,2.3536593542,0.2238709515 \\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162658\RMSD=1.929e-09\R MSF=1.235e-05\Dipole=-0.000043,0.0000047,0.0736869\Quadrupole=1.143471 9,1.1412643,-2.2847362,-5.1880707,0.0006559,-0.0004121\PG=C01 [X(Al2Br 2Cl4)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 8 minutes 32.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 16:31:01 2014.