Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88863/Gau-26049.inp" -scrdir="/home/scan-user-1/run/88863/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26050. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6623268.cx1b/rwf ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; ------------------- Isomer3optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.4918 -0.27869 0. Al 1.05138 1.2645 0. Cl -0.49185 1.2645 -0.00027 Cl 1.05144 -0.27869 0. Cl -1.40595 -1.19307 -1.82916 Cl 1.96538 2.17815 -1.82961 Br -1.46646 -1.254 1.95216 Br 2.02619 2.24019 1.95189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0826 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.0925 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0856 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.0671 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0724 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0802 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0706 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.093 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5628 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 116.5243 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5601 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -116.547 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 116.544 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.5508 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -116.5456 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 116.5393 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.491803 -0.278689 0.000000 2 13 0 1.051383 1.264501 0.000000 3 17 0 -0.491846 1.264498 -0.000270 4 17 0 1.051444 -0.278689 0.000000 5 17 0 -1.405949 -1.193074 -1.829163 6 17 0 1.965376 2.178147 -1.829609 7 35 0 -1.466459 -1.253999 1.952156 8 35 0 2.026194 2.240185 1.951892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 1.543247 1.543190 2.182469 0.000000 5 Cl 2.240000 3.927339 3.196888 3.196985 0.000000 6 Cl 3.926989 2.240000 3.196744 3.196683 4.767700 7 Br 2.390000 4.061193 3.332367 3.331964 3.782294 8 Br 4.061394 2.390000 3.332181 3.332379 6.153312 6 7 8 6 Cl 0.000000 7 Br 6.152956 0.000000 8 Br 3.782499 4.940440 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 -1.091219 0.453879 0.000198 2 13 0 1.091179 0.453901 -0.000118 3 17 0 0.000108 0.454092 1.091267 4 17 0 -0.000138 0.453959 -1.091201 5 17 0 -2.384204 2.283029 0.000333 6 17 0 2.383496 2.283523 -0.000437 7 35 0 -2.470034 -1.498291 -0.000186 8 35 0 2.470407 -1.497977 0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114861 0.3351117 0.2331078 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 1000.2059948674 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) = -2351.17229466 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -- -101.62134-101.62132-101.52351-101.52350 -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 -7.21063 -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 -2.83564 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 -0.39477 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33886 -0.33542 -0.33189 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30419 Alpha virt. eigenvalues -- -0.06331 -0.00742 -0.00452 -0.00297 0.01686 Alpha virt. eigenvalues -- 0.02562 0.04038 0.04929 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 0.36584 0.37179 0.39639 Alpha virt. eigenvalues -- 0.40039 0.42505 0.43734 0.45135 0.47107 Alpha virt. eigenvalues -- 0.48532 0.53495 0.53591 0.53880 0.56989 Alpha virt. eigenvalues -- 0.57806 0.59437 0.60024 0.61611 0.65649 Alpha virt. eigenvalues -- 0.66418 0.66541 0.68230 0.69649 0.71629 Alpha virt. eigenvalues -- 0.77014 0.83594 0.84087 0.84210 0.86778 Alpha virt. eigenvalues -- 0.86813 0.87041 0.88978 0.89452 0.90493 Alpha virt. eigenvalues -- 0.95118 0.96979 1.03164 1.05279 1.09133 Alpha virt. eigenvalues -- 1.13132 1.16852 1.21789 1.29212 1.46243 Alpha virt. eigenvalues -- 1.55820 1.68959 1.69728 19.20753 19.56217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.324041 -0.466353 0.318908 0.318927 0.398173 -0.020732 2 Al -0.466353 12.323952 0.318948 0.318947 -0.020747 0.398132 3 Cl 0.318908 0.318948 15.881211 -0.189177 -0.027105 -0.027109 4 Cl 0.318927 0.318947 -0.189177 15.881203 -0.027096 -0.027116 5 Cl 0.398173 -0.020747 -0.027105 -0.027096 16.965244 -0.000126 6 Cl -0.020732 0.398132 -0.027109 -0.027116 -0.000126 16.965318 7 Br 0.444583 -0.015073 -0.026198 -0.026226 -0.022552 -0.000055 8 Br -0.015082 0.444600 -0.026212 -0.026198 -0.000055 -0.022540 7 8 1 Al 0.444583 -0.015082 2 Al -0.015073 0.444600 3 Cl -0.026198 -0.026212 4 Cl -0.026226 -0.026198 5 Cl -0.022552 -0.000055 6 Cl -0.000055 -0.022540 7 Br 6.854331 -0.000245 8 Br -0.000245 6.854261 Mulliken charges: 1 1 Al -0.302464 2 Al -0.302405 3 Cl 0.776734 4 Cl 0.776737 5 Cl -0.265736 6 Cl -0.265772 7 Br -0.208565 8 Br -0.208530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302464 2 Al -0.302405 3 Cl 0.776734 4 Cl 0.776737 5 Cl -0.265736 6 Cl -0.265772 7 Br -0.208565 8 Br -0.208530 Electronic spatial extent (au): = 2292.4438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.1190 Z= 0.0004 Tot= 0.1190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.2544 YY= -117.6303 ZZ= -95.2895 XY= -0.0019 XZ= 0.0014 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8630 YY= -4.2389 ZZ= 18.1019 XY= -0.0019 XZ= 0.0014 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0206 YYY= -117.7411 ZZZ= 0.0007 XYY= 0.0034 XXY= -42.8138 XXZ= 0.0003 XZZ= 0.0043 YZZ= -28.9409 YYZ= 0.0003 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.2158 YYYY= -1466.0332 ZZZZ= -275.0293 XXXY= 0.0015 XXXZ= 0.0454 YYYX= -0.0112 YYYZ= 0.0030 ZZZX= 0.0327 ZZZY= 0.0030 XXYY= -686.4090 XXZZ= -439.7970 YYZZ= -287.0699 XXYZ= 0.0027 YYXZ= 0.0229 ZZXY= 0.0012 N-N= 1.000205994867D+03 E-N=-7.584793442718D+03 KE= 2.337833830710D+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 -0.723322339 -0.723538570 -0.007528211 2 13 0.723368528 0.723515485 -0.007552718 3 17 -0.799164142 0.799241838 -0.001270497 4 17 0.799115284 -0.799236205 -0.000997967 5 17 0.011831360 0.011834900 0.020987281 6 17 -0.011819606 -0.011814355 0.020991553 7 35 0.006782886 0.006800438 -0.012311921 8 35 -0.006791972 -0.006803530 -0.012317521 ------------------------------------------------------------------- Cartesian Forces: Max 0.799241838 RMS 0.440184587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752073473 RMS 0.258961328 Search for a local minimum. Step number 1 out of a maximum of 50 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=-6.65256331D-01 EMin= 8.88201650D-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)= 0.04063888 RMS(Int)= 0.00078090 Iteration 2 RMS(Cart)= 0.00111332 RMS(Int)= 0.00005128 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75207 0.00000 0.14196 0.14196 3.05816 R2 2.91631 0.75192 0.00000 0.14198 0.14198 3.05829 R3 4.23299 -0.02680 0.00000 -0.02122 -0.02122 4.21177 R4 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 R5 2.91628 0.75196 0.00000 0.14198 0.14198 3.05826 R6 2.91621 0.75207 0.00000 0.14197 0.14197 3.05817 R7 4.23299 -0.02679 0.00000 -0.02121 -0.02121 4.21178 R8 4.51645 -0.01561 0.00000 -0.01370 -0.01370 4.50274 A1 1.57082 0.05840 0.00000 0.04264 0.04265 1.61348 A2 1.99112 -0.01497 0.00000 -0.01063 -0.01065 1.98047 A3 1.99129 -0.01361 0.00000 -0.00959 -0.00962 1.98167 A4 1.99117 -0.01496 0.00000 -0.01063 -0.01064 1.98052 A5 1.99085 -0.01359 0.00000 -0.00957 -0.00960 1.98124 A6 1.91132 0.00390 0.00000 0.00182 0.00167 1.91300 A7 1.57083 0.05839 0.00000 0.04264 0.04265 1.61349 A8 1.99094 -0.01494 0.00000 -0.01062 -0.01063 1.98031 A9 1.99107 -0.01360 0.00000 -0.00958 -0.00961 1.98146 A10 1.99091 -0.01494 0.00000 -0.01061 -0.01063 1.98028 A11 1.99130 -0.01361 0.00000 -0.00959 -0.00962 1.98168 A12 1.91148 0.00388 0.00000 0.00181 0.00166 1.91314 A13 1.57077 -0.05841 0.00000 -0.04264 -0.04265 1.52812 A14 1.57076 -0.05839 0.00000 -0.04264 -0.04265 1.52810 D1 -0.00017 -0.00047 0.00000 -0.00035 -0.00036 -0.00054 D2 -2.03440 -0.00958 0.00000 -0.00740 -0.00733 -2.04173 D3 2.03373 0.01048 0.00000 0.00812 0.00805 2.04179 D4 0.00017 0.00047 0.00000 0.00035 0.00036 0.00054 D5 2.03436 0.00958 0.00000 0.00740 0.00733 2.04169 D6 -2.03413 -0.01044 0.00000 -0.00809 -0.00802 -2.04215 D7 0.00017 0.00047 0.00000 0.00035 0.00036 0.00054 D8 2.03408 0.00959 0.00000 0.00741 0.00734 2.04141 D9 -2.03420 -0.01045 0.00000 -0.00809 -0.00803 -2.04222 D10 -0.00017 -0.00047 0.00000 -0.00035 -0.00036 -0.00054 D11 -2.03410 -0.00959 0.00000 -0.00741 -0.00734 -2.04144 D12 2.03399 0.01046 0.00000 0.00811 0.00804 2.04204 Item Value Threshold Converged? Maximum Force 0.752073 0.000450 NO RMS Force 0.258961 0.000300 NO Maximum Displacement 0.103264 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 -0.511922 -0.298819 -0.000373 2 13 0 1.071503 1.284624 -0.000382 3 17 0 -0.546489 1.319123 -0.000956 4 17 0 1.106089 -0.333321 -0.000671 5 17 0 -1.419675 -1.206815 -1.822174 6 17 0 1.979107 2.191902 -1.822620 7 35 0 -1.483274 -1.270790 1.946230 8 35 0 2.043001 2.256977 1.945953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239314 0.000000 3 Cl 1.618311 1.618359 0.000000 4 Cl 1.618379 1.618315 2.337003 0.000000 5 Cl 2.228773 3.966379 3.234139 3.234247 0.000000 6 Cl 3.966043 2.228778 3.234012 3.233947 4.806558 7 Br 2.382754 4.104428 3.372944 3.372547 3.769484 8 Br 4.104621 2.382750 3.372755 3.372950 6.179544 6 7 8 6 Cl 0.000000 7 Br 6.179203 0.000000 8 Br 3.769676 4.987962 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 -1.119675 0.452978 0.000191 2 13 0 1.119639 0.452990 -0.000118 3 17 0 0.000108 0.453489 1.168530 4 17 0 -0.000133 0.453350 -1.168473 5 17 0 -2.403607 2.274776 0.000317 6 17 0 2.402951 2.275230 -0.000418 7 35 0 -2.493809 -1.493628 -0.000173 8 35 0 2.494153 -1.493342 0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061298 0.3262994 0.2305967 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 976.8740400868 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) = -2351.54943628 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 -0.534960388 -0.535150858 -0.006935669 2 13 0.534999750 0.535128008 -0.006964764 3 17 -0.582813584 0.582873443 -0.001206252 4 17 0.582771616 -0.582866617 -0.001011379 5 17 0.011179009 0.011182187 0.019402356 6 17 -0.011168479 -0.011163760 0.019407234 7 35 0.006506989 0.006523136 -0.011343517 8 35 -0.006514913 -0.006525538 -0.011348009 ------------------------------------------------------------------- Cartesian Forces: Max 0.582873443 RMS 0.323116599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550732752 RMS 0.189285658 Search for a local minimum. Step number 2 out of a maximum of 50 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)= 0.05893609 RMS(Int)= 0.02800862 Iteration 2 RMS(Cart)= 0.02590217 RMS(Int)= 0.00030675 Iteration 3 RMS(Cart)= 0.00007753 RMS(Int)= 0.00030288 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05816 0.55073 0.28393 0.00000 0.28393 3.34209 R2 3.05829 0.55060 0.28396 0.00000 0.28396 3.34225 R3 4.21177 -0.02497 -0.04243 0.00000 -0.04243 4.16934 R4 4.50275 -0.01458 -0.02738 0.00000 -0.02738 4.47537 R5 3.05826 0.55063 0.28395 0.00000 0.28395 3.34221 R6 3.05817 0.55073 0.28393 0.00000 0.28393 3.34210 R7 4.21178 -0.02496 -0.04241 0.00000 -0.04241 4.16937 R8 4.50274 -0.01459 -0.02740 0.00000 -0.02740 4.47534 A1 1.61348 0.02732 0.08531 0.00000 0.08539 1.69887 A2 1.98047 -0.00786 -0.02129 0.00000 -0.02139 1.95908 A3 1.98167 -0.00669 -0.01923 0.00000 -0.01943 1.96224 A4 1.98052 -0.00786 -0.02129 0.00000 -0.02139 1.95914 A5 1.98124 -0.00667 -0.01920 0.00000 -0.01940 1.96185 A6 1.91300 0.00347 0.00334 0.00000 0.00246 1.91545 A7 1.61349 0.02731 0.08531 0.00000 0.08539 1.69888 A8 1.98031 -0.00784 -0.02126 0.00000 -0.02136 1.95894 A9 1.98146 -0.00668 -0.01923 0.00000 -0.01942 1.96204 A10 1.98028 -0.00784 -0.02126 0.00000 -0.02136 1.95892 A11 1.98168 -0.00669 -0.01924 0.00000 -0.01943 1.96225 A12 1.91314 0.00346 0.00332 0.00000 0.00244 1.91558 A13 1.52812 -0.02732 -0.08531 0.00000 -0.08539 1.44273 A14 1.52810 -0.02731 -0.08531 0.00000 -0.08539 1.44271 D1 -0.00054 -0.00041 -0.00073 0.00000 -0.00079 -0.00133 D2 -2.04173 -0.00338 -0.01465 0.00000 -0.01421 -2.05595 D3 2.04179 0.00424 0.01611 0.00000 0.01573 2.05752 D4 0.00054 0.00041 0.00073 0.00000 0.00079 0.00133 D5 2.04169 0.00338 0.01465 0.00000 0.01421 2.05590 D6 -2.04215 -0.00421 -0.01604 0.00000 -0.01567 -2.05782 D7 0.00054 0.00041 0.00073 0.00000 0.00079 0.00133 D8 2.04141 0.00339 0.01467 0.00000 0.01424 2.05565 D9 -2.04222 -0.00421 -0.01605 0.00000 -0.01568 -2.05790 D10 -0.00054 -0.00041 -0.00073 0.00000 -0.00079 -0.00133 D11 -2.04144 -0.00339 -0.01467 0.00000 -0.01423 -2.05567 D12 2.04204 0.00423 0.01608 0.00000 0.01571 2.05775 Item Value Threshold Converged? Maximum Force 0.550733 0.000450 NO RMS Force 0.189286 0.000300 NO Maximum Displacement 0.213235 0.001800 NO RMS Displacement 0.080329 0.001200 NO Predicted change in Energy=-3.979692D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.546094 -0.333012 -0.001106 2 13 0 1.105676 1.318803 -0.001132 3 17 0 -0.659322 1.431919 -0.002445 4 17 0 1.218928 -0.446132 -0.002129 5 17 0 -1.441706 -1.228871 -1.807529 6 17 0 2.001147 2.213987 -1.807975 7 35 0 -1.511417 -1.298884 1.933813 8 35 0 2.071126 2.285073 1.933509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335986 0.000000 3 Cl 1.768559 1.768619 0.000000 4 Cl 1.768643 1.768565 2.656106 0.000000 5 Cl 2.206320 4.030243 3.309117 3.309247 0.000000 6 Cl 4.029940 2.206333 3.309028 3.308954 4.868932 7 Br 2.368263 4.176778 3.454338 3.453961 3.742647 8 Br 4.176953 2.368250 3.454148 3.454333 6.219578 6 7 8 6 Cl 0.000000 7 Br 6.219273 0.000000 8 Br 3.742813 5.067481 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 -1.168008 0.451035 0.000173 2 13 0 1.167978 0.451030 -0.000116 3 17 0 0.000104 0.452276 1.328072 4 17 0 -0.000120 0.452126 -1.328034 5 17 0 -2.434746 2.257475 0.000285 6 17 0 2.434187 2.257857 -0.000381 7 35 0 -2.533596 -1.483866 -0.000148 8 35 0 2.533886 -1.483628 0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935793 0.3110506 0.2266826 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 936.3482528886 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) = -2352.01556236 A.U. after 13 cycles NFock= 13 Conv=0.92D-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 -0.294626025 -0.294763124 -0.005687414 2 13 0.294653318 0.294743097 -0.005718177 3 17 -0.296413315 0.296447392 -0.001019282 4 17 0.296383685 -0.296440450 -0.000924797 5 17 0.010172020 0.010174296 0.016107494 6 17 -0.010164036 -0.010160310 0.016113863 7 35 0.006280153 0.006293914 -0.009434773 8 35 -0.006285799 -0.006294815 -0.009436915 ------------------------------------------------------------------- Cartesian Forces: Max 0.296447392 RMS 0.170804693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287363592 RMS 0.098871531 Search for a local minimum. Step number 3 out of a maximum of 50 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)= 0.08260427 RMS(Int)= 0.09282763 Iteration 2 RMS(Cart)= 0.06192135 RMS(Int)= 0.02416945 Iteration 3 RMS(Cart)= 0.02232106 RMS(Int)= 0.00088376 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088375 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34209 0.28736 0.47743 0.00000 0.47743 3.81952 R2 3.34225 0.28727 0.47748 0.00000 0.47748 3.81973 R3 4.16934 -0.02145 -0.07135 0.00000 -0.07135 4.09799 R4 4.47537 -0.01284 -0.04605 0.00000 -0.04605 4.42932 R5 3.34221 0.28730 0.47747 0.00000 0.47747 3.81967 R6 3.34210 0.28736 0.47743 0.00000 0.47743 3.81953 R7 4.16937 -0.02144 -0.07132 0.00000 -0.07132 4.09805 R8 4.47534 -0.01284 -0.04608 0.00000 -0.04608 4.42927 A1 1.69887 -0.01316 0.14358 0.00000 0.14372 1.84259 A2 1.95908 0.00138 -0.03597 0.00000 -0.03627 1.92281 A3 1.96224 0.00233 -0.03267 0.00000 -0.03331 1.92893 A4 1.95914 0.00138 -0.03596 0.00000 -0.03626 1.92288 A5 1.96185 0.00236 -0.03261 0.00000 -0.03324 1.92861 A6 1.91545 0.00415 0.00413 0.00000 0.00154 1.91699 A7 1.69888 -0.01317 0.14358 0.00000 0.14373 1.84260 A8 1.95894 0.00139 -0.03592 0.00000 -0.03623 1.92272 A9 1.96204 0.00235 -0.03265 0.00000 -0.03328 1.92876 A10 1.95892 0.00139 -0.03592 0.00000 -0.03622 1.92269 A11 1.96225 0.00234 -0.03268 0.00000 -0.03331 1.92893 A12 1.91558 0.00414 0.00410 0.00000 0.00151 1.91709 A13 1.44273 0.01316 -0.14358 0.00000 -0.14373 1.29900 A14 1.44271 0.01317 -0.14358 0.00000 -0.14373 1.29898 D1 -0.00133 -0.00032 -0.00133 0.00000 -0.00153 -0.00286 D2 -2.05595 0.00458 -0.02390 0.00000 -0.02264 -2.07859 D3 2.05752 -0.00383 0.02645 0.00000 0.02539 2.08290 D4 0.00133 0.00032 0.00133 0.00000 0.00153 0.00286 D5 2.05590 -0.00458 0.02390 0.00000 0.02264 2.07854 D6 -2.05782 0.00385 -0.02635 0.00000 -0.02530 -2.08312 D7 0.00133 0.00032 0.00133 0.00000 0.00153 0.00286 D8 2.05565 -0.00456 0.02394 0.00000 0.02268 2.07833 D9 -2.05790 0.00385 -0.02637 0.00000 -0.02531 -2.08321 D10 -0.00133 -0.00032 -0.00133 0.00000 -0.00153 -0.00286 D11 -2.05567 0.00457 -0.02393 0.00000 -0.02267 -2.07835 D12 2.05775 -0.00384 0.02642 0.00000 0.02535 2.08310 Item Value Threshold Converged? Maximum Force 0.287364 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.376417 0.001800 NO RMS Displacement 0.134485 0.001200 NO Predicted change in Energy=-9.770270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.584570 -0.371522 -0.002287 2 13 0 1.144155 1.357289 -0.002341 3 17 0 -0.858504 1.631029 -0.005282 4 17 0 1.418119 -0.645267 -0.004916 5 17 0 -1.461613 -1.248815 -1.781002 6 17 0 2.021074 2.233980 -1.781447 7 35 0 -1.541428 -1.328810 1.911315 8 35 0 2.101106 2.314998 1.910969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444847 0.000000 3 Cl 2.021202 2.021283 0.000000 4 Cl 2.021313 2.021211 3.219400 0.000000 5 Cl 2.168565 4.092119 3.436629 3.436802 0.000000 6 Cl 4.091874 2.168592 3.436609 3.436522 4.925339 7 Br 2.343896 4.253183 3.591710 3.591391 3.694046 8 Br 4.253327 2.343868 3.591535 3.591693 6.246949 6 7 8 6 Cl 0.000000 7 Br 6.246710 0.000000 8 Br 3.694172 5.152222 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 -1.222434 0.447357 0.000141 2 13 0 1.222412 0.447329 -0.000110 3 17 0 0.000087 0.450212 1.609703 4 17 0 -0.000091 0.450044 -1.609697 5 17 0 -2.462877 2.226114 0.000230 6 17 0 2.462462 2.226393 -0.000320 7 35 0 -2.576005 -1.466199 -0.000108 8 35 0 2.576217 -1.466027 0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672466 0.2915419 0.2234246 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 882.7424387328 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 0.000001 0.000002 0.000010 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) = -2352.31750437 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 -0.116981828 -0.117048145 -0.003139097 2 13 0.116995089 0.117035800 -0.003167393 3 17 -0.067827086 0.067840230 -0.000682450 4 17 0.067812093 -0.067835831 -0.000664510 5 17 0.008881419 0.008881856 0.009904323 6 17 -0.008877704 -0.008875495 0.009913690 7 35 0.006423593 0.006433842 -0.006083310 8 35 -0.006425577 -0.006432258 -0.006081253 ------------------------------------------------------------------- Cartesian Forces: Max 0.117048145 RMS 0.055507157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081708693 RMS 0.033248339 Search for a local minimum. Step number 4 out of a maximum of 50 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)= 0.09436405 RMS(Int)= 0.09282407 Iteration 2 RMS(Cart)= 0.05906236 RMS(Int)= 0.02417603 Iteration 3 RMS(Cart)= 0.02143004 RMS(Int)= 0.00107147 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00107147 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81952 0.08171 0.47733 0.00000 0.47733 4.29685 R2 3.81973 0.08167 0.47739 0.00000 0.47739 4.29711 R3 4.09799 -0.01531 -0.07133 0.00000 -0.07133 4.02666 R4 4.42932 -0.01022 -0.04604 0.00000 -0.04604 4.38328 R5 3.81967 0.08168 0.47737 0.00000 0.47737 4.29705 R6 3.81953 0.08171 0.47734 0.00000 0.47734 4.29688 R7 4.09805 -0.01531 -0.07131 0.00000 -0.07131 4.02674 R8 4.42927 -0.01022 -0.04607 0.00000 -0.04607 4.38320 A1 1.84259 -0.04596 0.14370 0.00000 0.14375 1.98634 A2 1.92281 0.00872 -0.03626 0.00000 -0.03667 1.88614 A3 1.92893 0.00955 -0.03330 0.00000 -0.03419 1.89474 A4 1.92288 0.00871 -0.03625 0.00000 -0.03666 1.88622 A5 1.92861 0.00957 -0.03324 0.00000 -0.03412 1.89448 A6 1.91699 0.00788 0.00154 0.00000 -0.00162 1.91537 A7 1.84260 -0.04597 0.14370 0.00000 0.14376 1.98636 A8 1.92272 0.00872 -0.03622 0.00000 -0.03663 1.88609 A9 1.92876 0.00957 -0.03328 0.00000 -0.03416 1.89460 A10 1.92269 0.00872 -0.03621 0.00000 -0.03663 1.88607 A11 1.92893 0.00956 -0.03330 0.00000 -0.03419 1.89474 A12 1.91709 0.00787 0.00151 0.00000 -0.00164 1.91544 A13 1.29900 0.04596 -0.14370 0.00000 -0.14376 1.15524 A14 1.29898 0.04597 -0.14370 0.00000 -0.14376 1.15522 D1 -0.00286 -0.00023 -0.00153 0.00000 -0.00177 -0.00463 D2 -2.07859 0.01126 -0.02264 0.00000 -0.02114 -2.09973 D3 2.08290 -0.01074 0.02538 0.00000 0.02413 2.10703 D4 0.00286 0.00023 0.00153 0.00000 0.00177 0.00463 D5 2.07854 -0.01126 0.02264 0.00000 0.02115 2.09969 D6 -2.08312 0.01075 -0.02529 0.00000 -0.02405 -2.10717 D7 0.00286 0.00023 0.00153 0.00000 0.00177 0.00463 D8 2.07833 -0.01125 0.02268 0.00000 0.02119 2.09952 D9 -2.08321 0.01075 -0.02530 0.00000 -0.02406 -2.10727 D10 -0.00286 -0.00023 -0.00153 0.00000 -0.00177 -0.00463 D11 -2.07835 0.01125 -0.02267 0.00000 -0.02118 -2.09953 D12 2.08310 -0.01075 0.02534 0.00000 0.02410 2.10719 Item Value Threshold Converged? Maximum Force 0.081709 0.000450 NO RMS Force 0.033248 0.000300 NO Maximum Displacement 0.394614 0.001800 NO RMS Displacement 0.136803 0.001200 NO Predicted change in Energy=-7.984065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.598114 -0.385094 -0.003399 2 13 0 1.157702 1.370838 -0.003479 3 17 0 -1.067316 1.839760 -0.008468 4 17 0 1.626940 -0.854022 -0.008052 5 17 0 -1.458740 -1.245972 -1.752283 6 17 0 2.018224 2.231186 -1.752725 7 35 0 -1.548487 -1.335778 1.886900 8 35 0 2.108130 2.321965 1.886515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483181 0.000000 3 Cl 2.273797 2.273899 0.000000 4 Cl 2.273935 2.273809 3.809918 0.000000 5 Cl 2.130817 4.092893 3.565928 3.566144 0.000000 6 Cl 4.092712 2.130859 3.565979 3.565879 4.917306 7 Br 2.319534 4.268813 3.729341 3.729111 3.641397 8 Br 4.268923 2.319490 3.729202 3.729319 6.220417 6 7 8 6 Cl 0.000000 7 Br 6.220252 0.000000 8 Br 3.641483 5.172034 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 -1.241599 0.443183 0.000105 2 13 0 1.241582 0.443135 -0.000100 3 17 0 0.000055 0.448075 1.904947 4 17 0 -0.000050 0.447886 -1.904971 5 17 0 -2.458795 2.192130 0.000172 6 17 0 2.458511 2.192319 -0.000260 7 35 0 -2.585946 -1.447046 -0.000073 8 35 0 2.586088 -1.446928 0.000126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5354188 0.2784023 0.2244544 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 842.9173603516 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 0.000002 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) = -2352.35772699 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 -0.060777593 -0.060801434 0.000172644 2 13 0.060783241 0.060796884 0.000144090 3 17 0.014621802 -0.014614774 -0.000449993 4 17 -0.014628550 0.014616550 -0.000457316 5 17 0.007386436 0.007384926 0.002464316 6 17 -0.007386840 -0.007386031 0.002477039 7 35 0.006597583 0.006604276 -0.002178565 8 35 -0.006596079 -0.006600396 -0.002172214 ------------------------------------------------------------------- Cartesian Forces: Max 0.060801434 RMS 0.025861159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061162375 RMS 0.023547708 Search for a local minimum. Step number 5 out of a maximum of 50 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=-6.10980506D-02 EMin= 8.88201647D-02 Quartic linear search produced a step of -0.23327. Iteration 1 RMS(Cart)= 0.12874617 RMS(Int)= 0.01017668 Iteration 2 RMS(Cart)= 0.01273105 RMS(Int)= 0.00177346 Iteration 3 RMS(Cart)= 0.00009628 RMS(Int)= 0.00177228 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29685 0.00942 -0.11135 0.05112 -0.06022 4.23663 R2 4.29711 0.00940 -0.11136 0.05112 -0.06024 4.23688 R3 4.02666 -0.00799 0.01664 -0.04254 -0.02590 4.00076 R4 4.38328 -0.00719 0.01074 -0.05108 -0.04034 4.34294 R5 4.29705 0.00941 -0.11136 0.05113 -0.06023 4.23681 R6 4.29688 0.00941 -0.11135 0.05112 -0.06023 4.23665 R7 4.02674 -0.00800 0.01663 -0.04257 -0.02594 4.00080 R8 4.38320 -0.00718 0.01075 -0.05105 -0.04030 4.34290 A1 1.98634 -0.06116 -0.03353 -0.18711 -0.22196 1.76439 A2 1.88614 0.01209 0.00855 0.03112 0.03657 1.92271 A3 1.89474 0.01293 0.00798 0.03421 0.03927 1.93401 A4 1.88622 0.01208 0.00855 0.03109 0.03654 1.92276 A5 1.89448 0.01295 0.00796 0.03428 0.03932 1.93380 A6 1.91537 0.01282 0.00038 0.06304 0.05973 1.97511 A7 1.98636 -0.06116 -0.03353 -0.18712 -0.22196 1.76440 A8 1.88609 0.01208 0.00855 0.03109 0.03654 1.92263 A9 1.89460 0.01295 0.00797 0.03427 0.03932 1.93392 A10 1.88607 0.01208 0.00854 0.03111 0.03656 1.92262 A11 1.89474 0.01294 0.00798 0.03424 0.03930 1.93404 A12 1.91544 0.01281 0.00038 0.06302 0.05972 1.97516 A13 1.15524 0.06116 0.03354 0.18711 0.22196 1.37720 A14 1.15522 0.06116 0.03354 0.18711 0.22196 1.37718 D1 -0.00463 -0.00015 0.00041 -0.00057 -0.00003 -0.00466 D2 -2.09973 0.01481 0.00493 0.05670 0.06173 -2.03800 D3 2.10703 -0.01454 -0.00563 -0.05523 -0.06109 2.04595 D4 0.00463 0.00015 -0.00041 0.00057 0.00003 0.00466 D5 2.09969 -0.01481 -0.00493 -0.05670 -0.06172 2.03797 D6 -2.10717 0.01454 0.00561 0.05524 0.06108 -2.04610 D7 0.00463 0.00015 -0.00041 0.00057 0.00003 0.00466 D8 2.09952 -0.01480 -0.00494 -0.05666 -0.06169 2.03782 D9 -2.10727 0.01454 0.00561 0.05525 0.06109 -2.04619 D10 -0.00463 -0.00015 0.00041 -0.00057 -0.00003 -0.00466 D11 -2.09953 0.01480 0.00494 0.05667 0.06170 -2.03783 D12 2.10719 -0.01454 -0.00562 -0.05525 -0.06109 2.04610 Item Value Threshold Converged? Maximum Force 0.061162 0.000450 NO RMS Force 0.023548 0.000300 NO Maximum Displacement 0.244674 0.001800 NO RMS Displacement 0.139711 0.001200 NO Predicted change in Energy=-3.741478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.727565 -0.514570 -0.001960 2 13 0 1.287150 1.500308 -0.002070 3 17 0 -0.944388 1.716842 -0.007326 4 17 0 1.504007 -0.731113 -0.006961 5 17 0 -1.544088 -1.331375 -1.776298 6 17 0 2.103567 2.316573 -1.776731 7 35 0 -1.630846 -1.418099 1.908375 8 35 0 2.190502 2.404316 1.907978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849353 0.000000 3 Cl 2.241927 2.242026 0.000000 4 Cl 2.242060 2.241939 3.462242 0.000000 5 Cl 2.117110 4.379752 3.574986 3.575158 0.000000 6 Cl 4.379554 2.117131 3.574982 3.574905 5.158770 7 Br 2.298186 4.547703 3.737511 3.737347 3.686714 8 Br 4.547843 2.298164 3.737452 3.737537 6.440220 6 7 8 6 Cl 0.000000 7 Br 6.440001 0.000000 8 Br 3.686778 5.404957 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 -1.424693 0.446390 0.000099 2 13 0 1.424660 0.446367 -0.000090 3 17 0 0.000021 0.451569 1.731111 4 17 0 -0.000036 0.451445 -1.731132 5 17 0 -2.579547 2.220782 0.000146 6 17 0 2.579223 2.220973 -0.000197 7 35 0 -2.702390 -1.463885 -0.000073 8 35 0 2.702567 -1.463741 0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513555 0.2608851 0.2075813 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 837.8453323733 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 -0.000005 0.000002 -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) = -2352.40160676 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 -0.030560829 -0.030584278 -0.000897281 2 13 0.030566816 0.030579221 -0.000917024 3 17 0.002183065 -0.002175159 -0.000120947 4 17 -0.002190466 0.002177167 -0.000123628 5 17 0.004636977 0.004636278 0.001714079 6 17 -0.004635209 -0.004634770 0.001721087 7 35 0.003776806 0.003781371 -0.000689765 8 35 -0.003777160 -0.003779831 -0.000686520 ------------------------------------------------------------------- Cartesian Forces: Max 0.030584278 RMS 0.012762934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023790374 RMS 0.009869363 Search for a local minimum. Step number 6 out of a maximum of 50 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 --- 0.16387 0.17088 0.17787 0.18363 0.19495 Eigenvalues --- 0.19766 0.19766 0.19826 0.19827 0.25442 Eigenvalues --- 2.37786 2.65922 2.84103 RFO step: Lambda=-2.69365543D-03 EMin= 8.88201650D-02 Quartic linear search produced a step of 1.03910. Iteration 1 RMS(Cart)= 0.11344678 RMS(Int)= 0.01266700 Iteration 2 RMS(Cart)= 0.01639816 RMS(Int)= 0.00470956 Iteration 3 RMS(Cart)= 0.00013640 RMS(Int)= 0.00470815 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00470815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23663 0.00877 -0.06258 0.03145 -0.03113 4.20550 R2 4.23688 0.00876 -0.06259 0.03145 -0.03114 4.20574 R3 4.00076 -0.00501 -0.02692 -0.02287 -0.04979 3.95097 R4 4.34294 -0.00354 -0.04192 -0.02667 -0.06859 4.27435 R5 4.23681 0.00876 -0.06259 0.03145 -0.03114 4.20568 R6 4.23665 0.00877 -0.06258 0.03145 -0.03113 4.20552 R7 4.00080 -0.00502 -0.02696 -0.02287 -0.04983 3.95097 R8 4.34290 -0.00354 -0.04188 -0.02666 -0.06854 4.27436 A1 1.76439 -0.02379 -0.23064 0.00561 -0.22862 1.53576 A2 1.92271 0.00289 0.03800 -0.01496 0.01475 1.93746 A3 1.93401 0.00328 0.04081 -0.01484 0.01790 1.95192 A4 1.92276 0.00289 0.03797 -0.01497 0.01471 1.93747 A5 1.93380 0.00330 0.04085 -0.01480 0.01798 1.95179 A6 1.97511 0.00816 0.06207 0.04811 0.10148 2.07659 A7 1.76440 -0.02379 -0.23064 0.00561 -0.22863 1.53577 A8 1.92263 0.00289 0.03797 -0.01494 0.01475 1.93738 A9 1.93392 0.00329 0.04086 -0.01483 0.01795 1.95187 A10 1.92262 0.00289 0.03799 -0.01493 0.01477 1.93740 A11 1.93404 0.00329 0.04083 -0.01485 0.01791 1.95195 A12 1.97516 0.00815 0.06205 0.04809 0.10144 2.07661 A13 1.37720 0.02379 0.23064 -0.00560 0.22863 1.60583 A14 1.37718 0.02379 0.23064 -0.00560 0.22863 1.60581 D1 -0.00466 0.00000 -0.00003 0.00089 0.00110 -0.00356 D2 -2.03800 0.00763 0.06414 0.02111 0.08376 -1.95425 D3 2.04595 -0.00746 -0.06347 -0.01935 -0.08157 1.96437 D4 0.00466 0.00000 0.00003 -0.00089 -0.00110 0.00356 D5 2.03797 -0.00763 -0.06413 -0.02110 -0.08373 1.95424 D6 -2.04610 0.00746 0.06346 0.01938 0.08160 -1.96450 D7 0.00466 0.00000 0.00003 -0.00089 -0.00110 0.00357 D8 2.03782 -0.00763 -0.06411 -0.02104 -0.08366 1.95416 D9 -2.04619 0.00746 0.06347 0.01941 0.08163 -1.96455 D10 -0.00466 0.00000 -0.00003 0.00089 0.00110 -0.00356 D11 -2.03783 0.00763 0.06411 0.02105 0.08368 -1.95415 D12 2.04610 -0.00746 -0.06348 -0.01939 -0.08163 1.96447 Item Value Threshold Converged? Maximum Force 0.023790 0.000450 NO RMS Force 0.009869 0.000300 NO Maximum Displacement 0.247554 0.001800 NO RMS Displacement 0.126430 0.001200 NO Predicted change in Energy=-5.673162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.852224 -0.639264 -0.000518 2 13 0 1.411804 1.624986 -0.000703 3 17 0 -0.813397 1.585848 -0.004727 4 17 0 1.373008 -0.600138 -0.004423 5 17 0 -1.592065 -1.379435 -1.810511 6 17 0 2.151571 2.364649 -1.810933 7 35 0 -1.675532 -1.462693 1.938623 8 35 0 2.235173 2.448929 1.938200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.201976 0.000000 3 Cl 2.225455 2.225549 0.000000 4 Cl 2.225579 2.225465 3.091747 0.000000 5 Cl 2.090763 4.617919 3.558101 3.558217 0.000000 6 Cl 4.617779 2.090763 3.558082 3.558034 5.294617 7 Br 2.261888 4.777697 3.716650 3.716587 3.750987 8 Br 4.777823 2.261894 3.716672 3.716709 6.584600 6 7 8 6 Cl 0.000000 7 Br 6.584408 0.000000 8 Br 3.751011 5.531221 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 -1.601010 0.451536 0.000077 2 13 0 1.600967 0.451549 -0.000072 3 17 0 -0.000014 0.455536 1.545861 4 17 0 -0.000014 0.455478 -1.545886 5 17 0 -2.647438 2.261585 0.000088 6 17 0 2.647180 2.261722 -0.000101 7 35 0 -2.765533 -1.487542 -0.000052 8 35 0 2.765688 -1.487417 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5625136 0.2523339 0.1968765 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 838.8234858865 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 0.000002 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) = -2352.41172855 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 -0.009620612 -0.009639857 -0.001919077 2 13 0.009626854 0.009636454 -0.001923390 3 17 -0.017826370 0.017833531 0.000072180 4 17 0.017819735 -0.017831491 0.000075990 5 17 -0.000244447 -0.000245464 -0.002296669 6 17 0.000247227 0.000247300 -0.002297356 7 35 -0.001084539 -0.001082742 0.004145445 8 35 0.001082152 0.001082270 0.004142875 ------------------------------------------------------------------- Cartesian Forces: Max 0.017833531 RMS 0.008415182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014338471 RMS 0.005669586 Search for a local minimum. Step number 7 out of a maximum of 50 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 0.17901 Eigenvalues --- 0.17902 0.17988 0.20154 0.20413 0.24540 Eigenvalues --- 2.53245 2.56078 2.84103 RFO step: Lambda=-4.51312002D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of -0.23157. Iteration 1 RMS(Cart)= 0.03193994 RMS(Int)= 0.00081768 Iteration 2 RMS(Cart)= 0.00089806 RMS(Int)= 0.00066460 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20550 0.01434 0.00721 0.07789 0.08510 4.29060 R2 4.20574 0.01432 0.00721 0.07789 0.08510 4.29084 R3 3.95097 0.00216 0.01153 -0.00656 0.00497 3.95594 R4 4.27435 0.00434 0.01588 0.01776 0.03364 4.30799 R5 4.20568 0.01433 0.00721 0.07789 0.08510 4.29078 R6 4.20552 0.01434 0.00721 0.07789 0.08510 4.29062 R7 3.95097 0.00216 0.01154 -0.00656 0.00498 3.95595 R8 4.27436 0.00434 0.01587 0.01775 0.03362 4.30798 A1 1.53576 0.00684 0.05294 -0.00817 0.04538 1.58114 A2 1.93746 -0.00181 -0.00342 -0.00763 -0.00988 1.92758 A3 1.95192 -0.00197 -0.00415 -0.00716 -0.01016 1.94176 A4 1.93747 -0.00181 -0.00341 -0.00765 -0.00988 1.92758 A5 1.95179 -0.00196 -0.00416 -0.00712 -0.01014 1.94164 A6 2.07659 0.00177 -0.02350 0.02685 0.00412 2.08070 A7 1.53577 0.00684 0.05294 -0.00817 0.04538 1.58115 A8 1.93738 -0.00180 -0.00342 -0.00762 -0.00987 1.92751 A9 1.95187 -0.00197 -0.00416 -0.00715 -0.01016 1.94171 A10 1.93740 -0.00180 -0.00342 -0.00761 -0.00986 1.92753 A11 1.95195 -0.00197 -0.00415 -0.00716 -0.01017 1.94179 A12 2.07661 0.00177 -0.02349 0.02684 0.00411 2.08071 A13 1.60583 -0.00684 -0.05294 0.00817 -0.04538 1.56045 A14 1.60581 -0.00684 -0.05294 0.00817 -0.04538 1.56043 D1 -0.00356 0.00006 -0.00025 0.00028 0.00000 -0.00357 D2 -1.95425 -0.00052 -0.01940 0.01267 -0.00625 -1.96050 D3 1.96437 0.00054 0.01889 -0.01181 0.00664 1.97101 D4 0.00356 -0.00006 0.00025 -0.00028 0.00000 0.00357 D5 1.95424 0.00052 0.01939 -0.01266 0.00626 1.96050 D6 -1.96450 -0.00054 -0.01890 0.01184 -0.00662 -1.97111 D7 0.00357 -0.00006 0.00025 -0.00028 0.00000 0.00357 D8 1.95416 0.00052 0.01937 -0.01263 0.00628 1.96044 D9 -1.96455 -0.00054 -0.01890 0.01185 -0.00661 -1.97116 D10 -0.00356 0.00006 -0.00025 0.00028 0.00000 -0.00357 D11 -1.95415 -0.00052 -0.01938 0.01264 -0.00627 -1.96042 D12 1.96447 0.00054 0.01890 -0.01184 0.00662 1.97110 Item Value Threshold Converged? Maximum Force 0.014338 0.000450 NO RMS Force 0.005670 0.000300 NO Maximum Displacement 0.090785 0.001800 NO RMS Displacement 0.032271 0.001200 NO Predicted change in Energy=-3.411377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.849532 -0.636579 -0.003801 2 13 0 1.409113 1.622296 -0.003999 3 17 0 -0.861437 1.633872 -0.008104 4 17 0 1.421049 -0.648166 -0.007793 5 17 0 -1.587654 -1.375044 -1.818224 6 17 0 2.147177 2.360274 -1.818650 7 35 0 -1.676499 -1.463629 1.953010 8 35 0 2.236122 2.449859 1.952568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194369 0.000000 3 Cl 2.270486 2.270583 0.000000 4 Cl 2.270614 2.270497 3.227606 0.000000 5 Cl 2.093391 4.610430 3.585736 3.585848 0.000000 6 Cl 4.610322 2.093396 3.585735 3.585690 5.282192 7 Br 2.279691 4.782658 3.755636 3.755600 3.773320 8 Br 4.782755 2.279684 3.755655 3.755678 6.593180 6 7 8 6 Cl 0.000000 7 Br 6.593038 0.000000 8 Br 3.773330 5.533895 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 -1.597202 0.458148 0.000068 2 13 0 1.597167 0.458148 -0.000065 3 17 0 -0.000019 0.462221 1.613789 4 17 0 -0.000001 0.462172 -1.613817 5 17 0 -2.641193 2.272637 0.000069 6 17 0 2.640999 2.272735 -0.000076 7 35 0 -2.766889 -1.498590 -0.000042 8 35 0 2.767006 -1.498491 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476055 0.2506787 0.1962907 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 830.0402465784 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 -0.000001 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) = -2352.41564087 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 -0.005816987 -0.005831698 0.001061132 2 13 0.005821849 0.005829144 0.001053930 3 17 -0.004130919 0.004137722 0.000197233 4 17 0.004125194 -0.004135859 0.000197435 5 17 0.000370158 0.000369246 -0.001107074 6 17 -0.000368552 -0.000368403 -0.001106171 7 35 0.000900020 0.000901497 -0.000148870 8 35 -0.000900762 -0.000901649 -0.000147615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831698 RMS 0.002976481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347886 RMS 0.001674527 Search for a local minimum. Step number 8 out of a maximum of 50 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 0.09763 0.10127 0.13986 Eigenvalues --- 0.15905 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18258 0.18259 0.19888 0.20267 0.24493 Eigenvalues --- 2.51930 2.59184 2.84103 RFO step: Lambda=-6.64219972D-04 EMin= 8.70379282D-02 Quartic linear search produced a step of 0.30009. Iteration 1 RMS(Cart)= 0.01390675 RMS(Int)= 0.00010302 Iteration 2 RMS(Cart)= 0.00010445 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29060 0.00435 0.02554 0.02270 0.04824 4.33883 R2 4.29084 0.00433 0.02554 0.02270 0.04823 4.33907 R3 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R4 4.30799 -0.00078 0.01010 -0.02336 -0.01326 4.29473 R5 4.29078 0.00434 0.02554 0.02270 0.04824 4.33902 R6 4.29062 0.00435 0.02554 0.02270 0.04824 4.33885 R7 3.95595 0.00070 0.00149 -0.00061 0.00088 3.95683 R8 4.30798 -0.00078 0.01009 -0.02334 -0.01325 4.29473 A1 1.58114 -0.00041 0.01362 -0.01910 -0.00550 1.57564 A2 1.92758 -0.00045 -0.00296 -0.00271 -0.00571 1.92187 A3 1.94176 -0.00069 -0.00305 -0.00407 -0.00717 1.93459 A4 1.92758 -0.00045 -0.00297 -0.00273 -0.00573 1.92185 A5 1.94164 -0.00069 -0.00304 -0.00405 -0.00713 1.93451 A6 2.08070 0.00200 0.00123 0.02177 0.02297 2.10368 A7 1.58115 -0.00041 0.01362 -0.01910 -0.00550 1.57565 A8 1.92751 -0.00045 -0.00296 -0.00270 -0.00570 1.92181 A9 1.94171 -0.00069 -0.00305 -0.00407 -0.00716 1.93455 A10 1.92753 -0.00045 -0.00296 -0.00270 -0.00569 1.92184 A11 1.94179 -0.00069 -0.00305 -0.00408 -0.00718 1.93461 A12 2.08071 0.00200 0.00123 0.02176 0.02296 2.10368 A13 1.56045 0.00041 -0.01362 0.01910 0.00550 1.56596 A14 1.56043 0.00041 -0.01362 0.01910 0.00551 1.56594 D1 -0.00357 0.00014 0.00000 0.00114 0.00114 -0.00243 D2 -1.96050 0.00086 -0.00188 0.01229 0.01041 -1.95009 D3 1.97101 -0.00091 0.00199 -0.01215 -0.01014 1.96087 D4 0.00357 -0.00014 0.00000 -0.00114 -0.00114 0.00243 D5 1.96050 -0.00086 0.00188 -0.01228 -0.01039 1.95011 D6 -1.97111 0.00091 -0.00199 0.01217 0.01017 -1.96095 D7 0.00357 -0.00014 0.00000 -0.00114 -0.00114 0.00243 D8 1.96044 -0.00086 0.00188 -0.01226 -0.01037 1.95007 D9 -1.97116 0.00091 -0.00198 0.01218 0.01018 -1.96098 D10 -0.00357 0.00014 0.00000 0.00114 0.00114 -0.00243 D11 -1.96042 0.00086 -0.00188 0.01226 0.01037 -1.95005 D12 1.97110 -0.00091 0.00199 -0.01217 -0.01017 1.96093 Item Value Threshold Converged? Maximum Force 0.004348 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.030000 0.001800 NO RMS Displacement 0.013870 0.001200 NO Predicted change in Energy=-4.979508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.865397 -0.652454 -0.003043 2 13 0 1.424976 1.638166 -0.003274 3 17 0 -0.871125 1.643548 -0.006101 4 17 0 1.430734 -0.657848 -0.005799 5 17 0 -1.589353 -1.376782 -1.829371 6 17 0 2.148901 2.362030 -1.829804 7 35 0 -1.673439 -1.460523 1.961426 8 35 0 2.233043 2.446745 1.960973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239251 0.000000 3 Cl 2.296011 2.296108 0.000000 4 Cl 2.296139 2.296022 3.254992 0.000000 5 Cl 2.093857 4.637965 3.600355 3.600445 0.000000 6 Cl 4.637905 2.093862 3.600370 3.600336 5.287084 7 Br 2.272674 4.802301 3.761665 3.761669 3.792654 8 Br 4.802367 2.272673 3.761697 3.761700 6.602786 6 7 8 6 Cl 0.000000 7 Br 6.602698 0.000000 8 Br 3.792657 5.525155 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 -1.619639 0.459216 0.000055 2 13 0 1.619612 0.459219 -0.000055 3 17 0 -0.000027 0.462022 1.627482 4 17 0 0.000014 0.461995 -1.627510 5 17 0 -2.643602 2.285616 0.000037 6 17 0 2.643483 2.285676 -0.000034 7 35 0 -2.762541 -1.505173 -0.000028 8 35 0 2.762615 -1.505110 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415061 0.2501712 0.1956617 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 825.6671195943 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 0.000001 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) = -2352.41622574 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000673097 -0.000684446 -0.000485884 2 13 0.000677810 0.000682587 -0.000489602 3 17 -0.000039794 0.000046248 0.000077514 4 17 0.000035049 -0.000044386 0.000076978 5 17 0.000277673 0.000277041 -0.000359035 6 17 -0.000276938 -0.000276799 -0.000358059 7 35 0.000080988 0.000081662 0.000768969 8 35 -0.000081692 -0.000081907 0.000769119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769119 RMS 0.000414089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990157 RMS 0.000395451 Search for a local minimum. Step number 9 out of a maximum of 50 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 0.09598 0.10124 0.13416 Eigenvalues --- 0.16009 0.17088 0.17206 0.18136 0.18136 Eigenvalues --- 0.18183 0.18183 0.19988 0.20330 0.24998 Eigenvalues --- 2.53097 2.59439 2.84103 RFO step: Lambda=-4.01155381D-05 EMin= 7.22725681D-02 Quartic linear search produced a step of 0.13596. Iteration 1 RMS(Cart)= 0.00528342 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001560 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 4.33883 0.00019 0.00656 -0.00028 0.00628 4.34511 R2 4.33907 0.00017 0.00656 -0.00028 0.00628 4.34535 R3 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R4 4.29473 0.00061 -0.00180 0.00867 0.00686 4.30159 R5 4.33902 0.00018 0.00656 -0.00028 0.00628 4.34530 R6 4.33885 0.00018 0.00656 -0.00028 0.00628 4.34513 R7 3.95683 0.00012 0.00012 0.00013 0.00025 3.95708 R8 4.29473 0.00061 -0.00180 0.00866 0.00686 4.30159 A1 1.57564 -0.00025 -0.00075 -0.00369 -0.00445 1.57119 A2 1.92187 -0.00025 -0.00078 -0.00118 -0.00197 1.91990 A3 1.93459 -0.00030 -0.00097 -0.00138 -0.00237 1.93222 A4 1.92185 -0.00025 -0.00078 -0.00119 -0.00198 1.91987 A5 1.93451 -0.00030 -0.00097 -0.00137 -0.00235 1.93216 A6 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A7 1.57565 -0.00025 -0.00075 -0.00369 -0.00445 1.57120 A8 1.92181 -0.00025 -0.00077 -0.00118 -0.00197 1.91985 A9 1.93455 -0.00030 -0.00097 -0.00138 -0.00237 1.93219 A10 1.92184 -0.00025 -0.00077 -0.00118 -0.00196 1.91988 A11 1.93461 -0.00030 -0.00098 -0.00138 -0.00237 1.93224 A12 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A13 1.56596 0.00025 0.00075 0.00369 0.00445 1.57040 A14 1.56594 0.00025 0.00075 0.00369 0.00445 1.57039 D1 -0.00243 0.00005 0.00015 0.00036 0.00052 -0.00192 D2 -1.95009 0.00046 0.00142 0.00328 0.00468 -1.94541 D3 1.96087 -0.00043 -0.00138 -0.00287 -0.00423 1.95664 D4 0.00243 -0.00005 -0.00015 -0.00036 -0.00052 0.00192 D5 1.95011 -0.00045 -0.00141 -0.00327 -0.00467 1.94543 D6 -1.96095 0.00043 0.00138 0.00288 0.00424 -1.95670 D7 0.00243 -0.00005 -0.00015 -0.00036 -0.00052 0.00192 D8 1.95007 -0.00045 -0.00141 -0.00326 -0.00466 1.94541 D9 -1.96098 0.00043 0.00138 0.00288 0.00425 -1.95673 D10 -0.00243 0.00005 0.00015 0.00036 0.00052 -0.00192 D11 -1.95005 0.00045 0.00141 0.00327 0.00466 -1.94538 D12 1.96093 -0.00043 -0.00138 -0.00288 -0.00425 1.95668 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.013799 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy=-2.756940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.869614 -0.656674 -0.004060 2 13 0 1.429192 1.642384 -0.004307 3 17 0 -0.870238 1.642661 -0.006534 4 17 0 1.429845 -0.656960 -0.006238 5 17 0 -1.587647 -1.375095 -1.835206 6 17 0 2.147208 2.360350 -1.835642 7 35 0 -1.672629 -1.459693 1.968728 8 35 0 2.232222 2.445909 1.968267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251181 0.000000 3 Cl 2.299336 2.299431 0.000000 4 Cl 2.299460 2.299346 3.252482 0.000000 5 Cl 2.093991 4.643134 3.600773 3.600848 0.000000 6 Cl 4.643096 2.093994 3.600791 3.600763 5.282300 7 Br 2.276306 4.810099 3.764318 3.764336 3.805824 8 Br 4.810144 2.276303 3.764347 3.764343 6.607411 6 7 8 6 Cl 0.000000 7 Br 6.607354 0.000000 8 Br 3.805821 5.522825 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 -1.625601 0.461894 0.000052 2 13 0 1.625580 0.461894 -0.000051 3 17 0 -0.000026 0.464105 1.626228 4 17 0 0.000020 0.464088 -1.626254 5 17 0 -2.641189 2.293117 0.000022 6 17 0 2.641112 2.293153 -0.000017 7 35 0 -2.761388 -1.510809 -0.000022 8 35 0 2.761436 -1.510766 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385863 0.2503126 0.1953222 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 824.9771932049 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.41625415 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 -0.000092125 0.000234084 2 13 0.000085735 0.000090343 0.000231268 3 17 0.000139946 -0.000133719 0.000094088 4 17 -0.000144456 0.000135499 0.000093678 5 17 0.000166016 0.000165604 -0.000058659 6 17 -0.000165524 -0.000165409 -0.000058136 7 35 0.000303079 0.000303510 -0.000268513 8 35 -0.000303383 -0.000303702 -0.000267809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303702 RMS 0.000189502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472247 RMS 0.000235134 Search for a local minimum. Step number 10 out of a maximum of 50 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 7.9198D-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 --- 0.05798 0.08882 0.10120 0.11904 0.13229 Eigenvalues --- 0.16065 0.17088 0.17166 0.18091 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=-4.23316725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01093 -0.01093 Iteration 1 RMS(Cart)= 0.00269843 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 4.34511 -0.00026 0.00007 0.00018 0.00025 4.34536 R2 4.34535 -0.00027 0.00007 0.00017 0.00024 4.34559 R3 3.95707 -0.00006 0.00000 -0.00026 -0.00026 3.95681 R4 4.30159 -0.00045 0.00007 -0.00358 -0.00350 4.29809 R5 4.34530 -0.00026 0.00007 0.00017 0.00024 4.34554 R6 4.34513 -0.00026 0.00007 0.00018 0.00024 4.34538 R7 3.95708 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R8 4.30159 -0.00045 0.00007 -0.00357 -0.00350 4.29809 A1 1.57119 0.00024 -0.00005 0.00014 0.00009 1.57128 A2 1.91990 -0.00016 -0.00002 -0.00093 -0.00096 1.91894 A3 1.93222 -0.00024 -0.00003 -0.00142 -0.00145 1.93078 A4 1.91987 -0.00016 -0.00002 -0.00094 -0.00096 1.91891 A5 1.93216 -0.00024 -0.00003 -0.00141 -0.00144 1.93072 A6 2.11283 0.00047 0.00010 0.00351 0.00361 2.11644 A7 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A8 1.91985 -0.00016 -0.00002 -0.00093 -0.00095 1.91889 A9 1.93219 -0.00024 -0.00003 -0.00142 -0.00145 1.93074 A10 1.91988 -0.00016 -0.00002 -0.00093 -0.00095 1.91893 A11 1.93224 -0.00024 -0.00003 -0.00142 -0.00145 1.93079 A12 2.11283 0.00047 0.00010 0.00351 0.00361 2.11643 A13 1.57040 -0.00024 0.00005 -0.00014 -0.00009 1.57031 A14 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 D1 -0.00192 0.00006 0.00001 0.00047 0.00047 -0.00144 D2 -1.94541 0.00015 0.00005 0.00155 0.00161 -1.94381 D3 1.95664 -0.00014 -0.00005 -0.00122 -0.00127 1.95537 D4 0.00192 -0.00006 -0.00001 -0.00047 -0.00047 0.00144 D5 1.94543 -0.00015 -0.00005 -0.00155 -0.00160 1.94383 D6 -1.95670 0.00014 0.00005 0.00123 0.00127 -1.95543 D7 0.00192 -0.00006 -0.00001 -0.00047 -0.00047 0.00144 D8 1.94541 -0.00015 -0.00005 -0.00154 -0.00159 1.94382 D9 -1.95673 0.00015 0.00005 0.00123 0.00128 -1.95544 D10 -0.00192 0.00006 0.00001 0.00047 0.00047 -0.00144 D11 -1.94538 0.00015 0.00005 0.00155 0.00160 -1.94379 D12 1.95668 -0.00014 -0.00005 -0.00123 -0.00128 1.95540 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.006096 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-5.111383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.869627 -0.656687 -0.003899 2 13 0 1.429204 1.642398 -0.004154 3 17 0 -0.870355 1.642777 -0.005832 4 17 0 1.429961 -0.657076 -0.005539 5 17 0 -1.585325 -1.372784 -1.836711 6 17 0 2.144893 2.358043 -1.837149 7 35 0 -1.669419 -1.456472 1.969377 8 35 0 2.229006 2.442683 1.968914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251218 0.000000 3 Cl 2.299465 2.299560 0.000000 4 Cl 2.299588 2.299475 3.252811 0.000000 5 Cl 2.093853 4.640795 3.599571 3.599636 0.000000 6 Cl 4.640769 2.093855 3.599590 3.599566 5.275756 7 Br 2.274454 4.806172 3.761024 3.761048 3.807936 8 Br 4.806205 2.274453 3.761051 3.761043 6.602249 6 7 8 6 Cl 0.000000 7 Br 6.602208 0.000000 8 Br 3.807933 5.513722 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 -1.625617 0.461871 0.000050 2 13 0 1.625601 0.461871 -0.000048 3 17 0 -0.000026 0.463536 1.626393 4 17 0 0.000022 0.463525 -1.626418 5 17 0 -2.637906 2.294762 0.000014 6 17 0 2.637851 2.294787 -0.000007 7 35 0 -2.756844 -1.511316 -0.000019 8 35 0 2.756878 -1.511285 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381450 0.2509504 0.1956577 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 825.1998686843 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.41626110 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 0.000200489 0.000190012 -0.000094175 2 13 -0.000196199 -0.000191743 -0.000095931 3 17 0.000128864 -0.000122736 0.000058981 4 17 -0.000133184 0.000124477 0.000058677 5 17 0.000090233 0.000089956 -0.000051426 6 17 -0.000089898 -0.000089824 -0.000051070 7 35 0.000066436 0.000066759 0.000087328 8 35 -0.000066742 -0.000066899 0.000087616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200489 RMS 0.000114053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262866 RMS 0.000147272 Search for a local minimum. Step number 11 out of a maximum of 50 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= 8.98D-03 DXNew= 2.4000D+00 2.6927D-02 Trust test= 1.36D+00 RLast= 8.98D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05624 0.08882 0.10157 0.11555 0.13720 Eigenvalues --- 0.16074 0.16125 0.17088 0.17582 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20244 0.20368 Eigenvalues --- 2.53545 2.59311 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.17061144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55666 -0.52462 -0.03204 Iteration 1 RMS(Cart)= 0.00352665 RMS(Int)= 0.00000238 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 4.34536 -0.00023 0.00034 -0.00183 -0.00150 4.34386 R2 4.34559 -0.00024 0.00034 -0.00184 -0.00150 4.34409 R3 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R4 4.29809 0.00003 -0.00173 0.00150 -0.00023 4.29786 R5 4.34554 -0.00024 0.00034 -0.00184 -0.00150 4.34404 R6 4.34538 -0.00024 0.00034 -0.00183 -0.00150 4.34388 R7 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R8 4.29809 0.00003 -0.00173 0.00150 -0.00023 4.29786 A1 1.57128 0.00022 -0.00009 0.00125 0.00115 1.57243 A2 1.91894 -0.00011 -0.00059 -0.00055 -0.00114 1.91780 A3 1.93078 -0.00014 -0.00088 -0.00078 -0.00166 1.92912 A4 1.91891 -0.00011 -0.00060 -0.00055 -0.00115 1.91776 A5 1.93072 -0.00014 -0.00088 -0.00077 -0.00165 1.92907 A6 2.11644 0.00026 0.00230 0.00132 0.00362 2.12006 A7 1.57129 0.00022 -0.00009 0.00125 0.00115 1.57244 A8 1.91889 -0.00011 -0.00059 -0.00055 -0.00114 1.91775 A9 1.93074 -0.00014 -0.00088 -0.00078 -0.00166 1.92908 A10 1.91893 -0.00011 -0.00059 -0.00054 -0.00114 1.91779 A11 1.93079 -0.00014 -0.00088 -0.00078 -0.00166 1.92912 A12 2.11643 0.00026 0.00230 0.00132 0.00362 2.12005 A13 1.57031 -0.00022 0.00009 -0.00125 -0.00115 1.56916 A14 1.57030 -0.00022 0.00009 -0.00124 -0.00115 1.56915 D1 -0.00144 0.00003 0.00028 0.00038 0.00066 -0.00078 D2 -1.94381 0.00008 0.00104 0.00057 0.00161 -1.94220 D3 1.95537 -0.00005 -0.00084 -0.00007 -0.00091 1.95447 D4 0.00144 -0.00003 -0.00028 -0.00038 -0.00066 0.00078 D5 1.94383 -0.00008 -0.00104 -0.00056 -0.00160 1.94223 D6 -1.95543 0.00005 0.00085 0.00007 0.00091 -1.95451 D7 0.00144 -0.00003 -0.00028 -0.00038 -0.00066 0.00078 D8 1.94382 -0.00008 -0.00104 -0.00056 -0.00159 1.94223 D9 -1.95544 0.00005 0.00085 0.00007 0.00092 -1.95452 D10 -0.00144 0.00003 0.00028 0.00038 0.00066 -0.00078 D11 -1.94379 0.00008 0.00104 0.00056 0.00160 -1.94219 D12 1.95540 -0.00005 -0.00085 -0.00007 -0.00092 1.95448 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006675 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy=-3.337651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.868567 -0.655629 -0.004070 2 13 0 1.428145 1.641340 -0.004337 3 17 0 -0.870620 1.643044 -0.005247 4 17 0 1.430224 -0.657342 -0.004958 5 17 0 -1.581813 -1.369286 -1.838790 6 17 0 2.141391 2.354551 -1.839232 7 35 0 -1.665907 -1.452947 1.971054 8 35 0 2.225486 2.439151 1.970588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248224 0.000000 3 Cl 2.298674 2.298766 0.000000 4 Cl 2.298792 2.298683 3.253561 0.000000 5 Cl 2.093853 4.635616 3.597472 3.597523 0.000000 6 Cl 4.635607 2.093855 3.597493 3.597474 5.265853 7 Br 2.274331 4.801036 3.758112 3.758143 3.811690 8 Br 4.801053 2.274332 3.758136 3.758124 6.596293 6 7 8 6 Cl 0.000000 7 Br 6.596275 0.000000 8 Br 3.811688 5.503760 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 -1.624117 0.462425 0.000048 2 13 0 1.624107 0.462425 -0.000045 3 17 0 -0.000024 0.463326 1.626769 4 17 0 0.000026 0.463322 -1.626791 5 17 0 -2.632939 2.297228 0.000003 6 17 0 2.632914 2.297238 0.000005 7 35 0 -2.751872 -1.512607 -0.000014 8 35 0 2.751887 -1.512593 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372828 0.2517422 0.1960370 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 825.5632663227 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 0.000000 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) = -2352.41626520 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 0.000146722 0.000136528 -0.000098904 2 13 -0.000142618 -0.000138164 -0.000099635 3 17 0.000044380 -0.000038413 0.000035523 4 17 -0.000048434 0.000040057 0.000035378 5 17 0.000019760 0.000019677 0.000000303 6 17 -0.000019630 -0.000019615 0.000000455 7 35 -0.000019818 -0.000019628 0.000063402 8 35 0.000019637 0.000019559 0.000063478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146722 RMS 0.000070816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097306 RMS 0.000052415 Search for a local minimum. Step number 12 out of a maximum of 50 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= -4.10D-06 DEPred=-3.34D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 2.4000D+00 2.5481D-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 --- 0.05672 0.08498 0.08882 0.10925 0.13935 Eigenvalues --- 0.14307 0.16078 0.17088 0.17461 0.18094 Eigenvalues --- 0.18094 0.18134 0.18135 0.20168 0.20371 Eigenvalues --- 2.53502 2.59347 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.00873329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55712 -0.85844 0.24840 0.05292 Iteration 1 RMS(Cart)= 0.00120636 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34386 -0.00009 -0.00124 0.00006 -0.00118 4.34268 R2 4.34409 -0.00010 -0.00124 0.00006 -0.00119 4.34290 R3 3.95681 -0.00001 0.00007 -0.00009 -0.00003 3.95678 R4 4.29786 0.00007 0.00056 0.00001 0.00058 4.29844 R5 4.34404 -0.00009 -0.00124 0.00006 -0.00118 4.34285 R6 4.34388 -0.00009 -0.00124 0.00006 -0.00118 4.34270 R7 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R8 4.29786 0.00007 0.00056 0.00001 0.00058 4.29844 A1 1.57243 0.00010 0.00085 0.00005 0.00090 1.57334 A2 1.91780 -0.00003 -0.00024 -0.00002 -0.00026 1.91754 A3 1.92912 -0.00003 -0.00036 -0.00001 -0.00037 1.92875 A4 1.91776 -0.00003 -0.00025 -0.00002 -0.00026 1.91750 A5 1.92907 -0.00003 -0.00036 0.00000 -0.00036 1.92871 A6 2.12006 0.00003 0.00044 0.00001 0.00045 2.12051 A7 1.57244 0.00009 0.00085 0.00005 0.00090 1.57334 A8 1.91775 -0.00003 -0.00024 -0.00002 -0.00026 1.91749 A9 1.92908 -0.00003 -0.00036 0.00000 -0.00037 1.92871 A10 1.91779 -0.00003 -0.00024 -0.00002 -0.00026 1.91753 A11 1.92912 -0.00003 -0.00036 -0.00001 -0.00037 1.92875 A12 2.12005 0.00003 0.00044 0.00001 0.00045 2.12050 A13 1.56916 -0.00010 -0.00085 -0.00005 -0.00090 1.56826 A14 1.56915 -0.00009 -0.00085 -0.00005 -0.00090 1.56825 D1 -0.00078 0.00002 0.00020 0.00020 0.00040 -0.00039 D2 -1.94220 0.00002 0.00016 0.00020 0.00037 -1.94183 D3 1.95447 0.00002 0.00010 0.00021 0.00031 1.95478 D4 0.00078 -0.00002 -0.00020 -0.00020 -0.00040 0.00039 D5 1.94223 -0.00002 -0.00016 -0.00020 -0.00036 1.94187 D6 -1.95451 -0.00002 -0.00010 -0.00021 -0.00031 -1.95482 D7 0.00078 -0.00002 -0.00020 -0.00020 -0.00040 0.00039 D8 1.94223 -0.00002 -0.00016 -0.00020 -0.00036 1.94187 D9 -1.95452 -0.00002 -0.00010 -0.00021 -0.00031 -1.95483 D10 -0.00078 0.00002 0.00020 0.00020 0.00040 -0.00039 D11 -1.94219 0.00002 0.00016 0.00020 0.00036 -1.94183 D12 1.95448 0.00002 0.00010 0.00021 0.00031 1.95479 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002642 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-4.881748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.867735 -0.654798 -0.004150 2 13 0 1.427313 1.640510 -0.004421 3 17 0 -0.870825 1.643249 -0.004872 4 17 0 1.430428 -0.657546 -0.004585 5 17 0 -1.580415 -1.367894 -1.839290 6 17 0 2.139997 2.353160 -1.839734 7 35 0 -1.665158 -1.452192 1.971263 8 35 0 2.224733 2.438393 1.970796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298050 2.298139 0.000000 4 Cl 2.298165 2.298058 3.254139 0.000000 5 Cl 2.093838 4.632890 3.596608 3.596653 0.000000 6 Cl 4.632886 2.093839 3.596628 3.596611 5.261911 7 Br 2.274637 4.799115 3.757370 3.757404 3.812427 8 Br 4.799125 2.274637 3.757392 3.757378 6.594219 6 7 8 6 Cl 0.000000 7 Br 6.594210 0.000000 8 Br 3.812424 5.501627 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 -1.622940 0.462556 0.000046 2 13 0 1.622932 0.462556 -0.000043 3 17 0 -0.000023 0.463001 1.627059 4 17 0 0.000027 0.462999 -1.627080 5 17 0 -2.630962 2.297781 -0.000001 6 17 0 2.630949 2.297785 0.000010 7 35 0 -2.750810 -1.512762 -0.000012 8 35 0 2.750817 -1.512755 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371094 0.2519671 0.1961602 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 825.7404714705 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.41626575 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 0.000006566 -0.000003369 -0.000024879 2 13 -0.000002680 0.000001817 -0.000025307 3 17 -0.000000025 0.000005884 0.000032394 4 17 -0.000003834 -0.000004334 0.000032317 5 17 0.000003381 0.000003365 -0.000002773 6 17 -0.000003320 -0.000003335 -0.000002696 7 35 -0.000007121 -0.000006991 -0.000004566 8 35 0.000007032 0.000006964 -0.000004491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032394 RMS 0.000012557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022746 RMS 0.000012060 Search for a local minimum. Step number 13 out of a maximum of 50 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= -5.52D-07 DEPred=-4.88D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.50D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05303 0.06850 0.08882 0.12414 0.14091 Eigenvalues --- 0.14837 0.16073 0.17088 0.17495 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20141 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=-1.57354632D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28747 -0.41594 0.20056 -0.06024 -0.01185 Iteration 1 RMS(Cart)= 0.00031502 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34268 0.00001 -0.00005 0.00000 -0.00006 4.34262 R2 4.34290 0.00000 -0.00006 -0.00001 -0.00006 4.34284 R3 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R4 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R5 4.34285 0.00000 -0.00006 -0.00001 -0.00006 4.34279 R6 4.34270 0.00000 -0.00006 -0.00001 -0.00006 4.34264 R7 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R8 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 A1 1.57334 0.00000 0.00007 -0.00001 0.00006 1.57340 A2 1.91754 0.00000 -0.00002 0.00000 -0.00002 1.91751 A3 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92873 A4 1.91750 0.00000 -0.00002 0.00000 -0.00002 1.91747 A5 1.92871 0.00000 -0.00002 0.00001 -0.00002 1.92869 A6 2.12051 -0.00001 0.00003 0.00000 0.00003 2.12054 A7 1.57334 0.00000 0.00007 -0.00001 0.00006 1.57340 A8 1.91749 0.00000 -0.00002 0.00000 -0.00002 1.91747 A9 1.92871 0.00000 -0.00002 0.00001 -0.00002 1.92869 A10 1.91753 0.00000 -0.00002 0.00000 -0.00002 1.91751 A11 1.92875 0.00000 -0.00002 0.00000 -0.00002 1.92873 A12 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A13 1.56826 0.00000 -0.00007 0.00001 -0.00006 1.56820 A14 1.56825 0.00000 -0.00007 0.00001 -0.00006 1.56819 D1 -0.00039 0.00002 0.00007 0.00020 0.00027 -0.00012 D2 -1.94183 0.00002 0.00007 0.00021 0.00028 -1.94155 D3 1.95478 0.00002 0.00006 0.00021 0.00027 1.95505 D4 0.00039 -0.00002 -0.00007 -0.00020 -0.00027 0.00012 D5 1.94187 -0.00002 -0.00007 -0.00021 -0.00028 1.94159 D6 -1.95482 -0.00002 -0.00006 -0.00021 -0.00027 -1.95509 D7 0.00039 -0.00002 -0.00007 -0.00020 -0.00027 0.00012 D8 1.94187 -0.00002 -0.00007 -0.00021 -0.00027 1.94159 D9 -1.95483 -0.00002 -0.00006 -0.00020 -0.00027 -1.95510 D10 -0.00039 0.00002 0.00007 0.00020 0.00027 -0.00012 D11 -1.94183 0.00002 0.00007 0.00021 0.00027 -1.94155 D12 1.95479 0.00002 0.00006 0.00021 0.00027 1.95506 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.512179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1455 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8668 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5093 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8645 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5067 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.496 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.146 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8643 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.507 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8666 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5094 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4958 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8547 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8538 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0221 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2586 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.0007 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0221 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2608 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.0031 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0221 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.2607 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.0034 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0221 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.2586 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.867735 -0.654798 -0.004150 2 13 0 1.427313 1.640510 -0.004421 3 17 0 -0.870825 1.643249 -0.004872 4 17 0 1.430428 -0.657546 -0.004585 5 17 0 -1.580415 -1.367894 -1.839290 6 17 0 2.139997 2.353160 -1.839734 7 35 0 -1.665158 -1.452192 1.971263 8 35 0 2.224733 2.438393 1.970796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298050 2.298139 0.000000 4 Cl 2.298165 2.298058 3.254139 0.000000 5 Cl 2.093838 4.632890 3.596608 3.596653 0.000000 6 Cl 4.632886 2.093839 3.596628 3.596611 5.261911 7 Br 2.274637 4.799115 3.757370 3.757404 3.812427 8 Br 4.799125 2.274637 3.757392 3.757378 6.594219 6 7 8 6 Cl 0.000000 7 Br 6.594210 0.000000 8 Br 3.812424 5.501627 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 -1.622940 0.462556 0.000046 2 13 0 1.622932 0.462556 -0.000043 3 17 0 -0.000023 0.463001 1.627059 4 17 0 0.000027 0.462999 -1.627080 5 17 0 -2.630962 2.297781 -0.000001 6 17 0 2.630949 2.297785 0.000010 7 35 0 -2.750810 -1.512762 -0.000012 8 35 0 2.750817 -1.512755 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371094 0.2519671 0.1961602 ********************************************************************** 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 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 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 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64126 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66652 0.69240 0.73926 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86047 0.89710 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16209 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289961 -0.043783 0.199090 0.199048 0.420138 -0.004531 2 Al -0.043783 11.289963 0.199053 0.199089 -0.004531 0.420138 3 Cl 0.199090 0.199053 16.884104 -0.050100 -0.018398 -0.018397 4 Cl 0.199048 0.199089 -0.050100 16.884124 -0.018396 -0.018398 5 Cl 0.420138 -0.004531 -0.018398 -0.018396 16.823440 0.000022 6 Cl -0.004531 0.420138 -0.018397 -0.018398 0.000022 16.823444 7 Br 0.449265 -0.002274 -0.018079 -0.018078 -0.017297 -0.000003 8 Br -0.002274 0.449265 -0.018078 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449265 -0.002274 2 Al -0.002274 0.449265 3 Cl -0.018079 -0.018078 4 Cl -0.018078 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755368 0.000004 8 Br 0.000004 6.755370 Mulliken charges: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.159194 4 Cl -0.159209 5 Cl -0.184974 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148908 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 -0.159194 4 Cl -0.159209 5 Cl -0.184974 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148908 Electronic spatial extent (au): = 2834.6050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1876 Z= 0.0001 Tot= 0.1876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8631 YY= -114.4945 ZZ= -102.9070 XY= -0.0001 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0729 ZZ= 8.5145 XY= -0.0001 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -115.3493 ZZZ= 0.0005 XYY= -0.0002 XXY= -38.0434 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7979 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.5673 YYYY= -1429.0704 ZZZZ= -521.2831 XXXY= -0.0001 XXXZ= 0.0007 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 0.0026 ZZZY= 0.0000 XXYY= -767.7722 XXZZ= -572.4105 YYZZ= -330.6580 XXYZ= -0.0001 YYXZ= 0.0020 ZZXY= 0.0001 N-N= 8.257404714705D+02 E-N=-7.234907210335D+03 KE= 2.329923320128D+03 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\02-Mar-2014 \0\\# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput \\Isomer3optimisation\\0,1\Al,-0.8677348503,-0.6547984107,-0.004149504 8\Al,1.4273131077,1.6405097381,-0.0044205143\Cl,-0.8708246294,1.643249 1837,-0.0048724071\Cl,1.4304279976,-0.6575463582,-0.0045851945\Cl,-1.5 804153333,-1.3678936412,-1.8392897537\Cl,2.1399969815,2.3531603541,-1. 8397336088\Br,-1.6651576289,-1.4521919425,1.9712627533\Br,2.224733095, 2.4383931468,1.9707956599\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352 .4162657\RMSD=1.932e-09\RMSF=1.256e-05\Dipole=-0.0000422,-0.0000126,-0 .0738238\Quadrupole=1.1435335,1.1411116,-2.2846451,-5.1880022,0.000687 3,-0.000409\PG=C01 [X(Al2Br2Cl4)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 9 minutes 53.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 10:51:09 2014.