Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106865/Gau-30627.inp" -scrdir="/home/scan-user-1/run/106865/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30628. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9002751.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- LL_isomer_6_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.64091 1.8373 -0.00027 Al -0.09762 0.29412 0. Cl 0.81628 -0.62013 1.82935 Cl 0.81635 -0.61966 -1.82955 Cl -1.64087 0.29412 0. Br -0.09768 1.83731 0. Br -2.61556 2.81159 -1.95294 Cl -2.5556 2.75198 1.82848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.5432 estimate D2E/DX2 ! ! R2 R(1,6) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 1.5432 estimate D2E/DX2 ! ! A1 A(5,1,6) 89.9985 estimate D2E/DX2 ! ! A2 A(5,1,7) 114.067 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.0921 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0758 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0918 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.5156 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0787 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0896 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0807 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0763 estimate D2E/DX2 ! ! A12 A(5,2,6) 89.9977 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.0022 estimate D2E/DX2 ! ! D1 D(6,1,5,2) -0.01 estimate D2E/DX2 ! ! D2 D(7,1,5,2) 116.5268 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -116.5703 estimate D2E/DX2 ! ! D4 D(5,1,6,2) 0.01 estimate D2E/DX2 ! ! D5 D(7,1,6,2) -116.5189 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.5706 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5645 estimate D2E/DX2 ! ! D8 D(4,2,5,1) -116.53 estimate D2E/DX2 ! ! D9 D(6,2,5,1) 0.01 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5547 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 116.5339 estimate D2E/DX2 ! ! D12 D(5,2,6,1) -0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.640910 1.837305 -0.000270 2 13 0 -0.097620 0.294118 0.000000 3 17 0 0.816279 -0.620135 1.829352 4 17 0 0.816351 -0.619661 -1.829554 5 17 0 -1.640867 0.294118 0.000000 6 35 0 -0.097681 1.837308 0.000000 7 35 0 -2.615559 2.811588 -1.952943 8 17 0 -2.555598 2.751978 1.828478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 3.927379 2.240000 0.000000 4 Cl 3.926969 2.240000 3.658906 0.000000 5 Cl 1.543187 1.543247 3.196867 3.196901 0.000000 6 Br 1.543229 1.543190 3.197011 3.196782 2.182397 7 Br 2.390000 4.060993 6.153048 4.854555 3.331916 8 Cl 2.240000 3.927603 4.768721 6.009924 3.197052 6 7 8 6 Br 0.000000 7 Br 3.332104 0.000000 8 Cl 3.197078 3.782366 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 0.699901 0.469772 -0.115887 2 13 0 -1.371233 -0.218111 -0.135670 3 17 0 -3.174439 1.110194 -0.176346 4 17 0 -2.021098 -2.361702 -0.118619 5 17 0 -0.320893 0.112861 -1.216806 6 35 0 -0.350510 0.139061 0.965233 7 35 0 2.623022 -0.948631 -0.073011 8 17 0 1.351100 2.612960 -0.132790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375440 0.3864537 0.2911756 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2264245082 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78178532 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** 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 -- -101.62396-101.52296-101.52266-101.52246 -56.15864 Alpha occ. eigenvalues -- -56.15612 -9.61434 -9.45503 -9.45472 -9.45453 Alpha occ. eigenvalues -- -7.36761 -7.36752 -7.36120 -7.21467 -7.21437 Alpha occ. eigenvalues -- -7.21416 -7.21015 -7.21007 -7.20985 -7.20977 Alpha occ. eigenvalues -- -7.20965 -7.20958 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88080 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19638 -1.00059 -0.82180 -0.81491 -0.81080 Alpha occ. eigenvalues -- -0.76637 -0.66721 -0.66400 -0.64842 -0.59575 Alpha occ. eigenvalues -- -0.50954 -0.43301 -0.42238 -0.39269 -0.38452 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33335 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31013 -0.30517 Alpha virt. eigenvalues -- -0.05857 -0.00546 -0.00118 0.01075 0.01915 Alpha virt. eigenvalues -- 0.03109 0.04855 0.04996 0.07310 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13911 0.14838 0.18002 0.18337 Alpha virt. eigenvalues -- 0.20013 0.24396 0.25165 0.26413 0.28594 Alpha virt. eigenvalues -- 0.29630 0.31619 0.36330 0.36708 0.39714 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43973 0.45409 0.47632 Alpha virt. eigenvalues -- 0.51690 0.52425 0.53174 0.54319 0.56668 Alpha virt. eigenvalues -- 0.58251 0.60167 0.60372 0.61173 0.63756 Alpha virt. eigenvalues -- 0.66217 0.67343 0.68181 0.69137 0.80041 Alpha virt. eigenvalues -- 0.81559 0.82992 0.86386 0.86927 0.87014 Alpha virt. eigenvalues -- 0.87464 0.87679 0.87979 0.89546 0.91561 Alpha virt. eigenvalues -- 0.92947 0.93347 0.94839 1.00260 1.02469 Alpha virt. eigenvalues -- 1.04056 1.08928 1.12102 1.20597 1.23997 Alpha virt. eigenvalues -- 1.41924 1.50484 1.62175 19.38201 20.43239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.914800 -0.686311 -0.016294 -0.013226 0.301051 0.382435 2 Al -0.686311 12.845260 0.391676 0.387384 0.329164 0.378328 3 Cl -0.016294 0.391676 16.964072 -0.021371 -0.025473 -0.033812 4 Cl -0.013226 0.387384 -0.021371 16.963374 -0.025099 -0.032800 5 Cl 0.301051 0.329164 -0.025473 -0.025099 15.915120 -0.294481 6 Br 0.382435 0.378328 -0.033812 -0.032800 -0.294481 5.214838 7 Br 0.436563 -0.012794 -0.000067 -0.000137 -0.023808 -0.033291 8 Cl 0.386508 -0.017618 -0.000068 -0.000068 -0.025562 -0.032728 7 8 1 Al 0.436563 0.386508 2 Al -0.012794 -0.017618 3 Cl -0.000067 -0.000068 4 Cl -0.000137 -0.000068 5 Cl -0.023808 -0.025562 6 Br -0.033291 -0.032728 7 Br 6.860688 -0.022175 8 Cl -0.022175 16.969992 Mulliken charges: 1 1 Al -0.705526 2 Al -0.615089 3 Cl -0.258664 4 Cl -0.258058 5 Cl 0.849087 6 Br 1.451512 7 Br -0.204979 8 Cl -0.258281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.705526 2 Al -0.615089 3 Cl -0.258664 4 Cl -0.258058 5 Cl 0.849087 6 Br 1.451512 7 Br -0.204979 8 Cl -0.258281 Electronic spatial extent (au): = 2496.0452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0939 Y= 0.0429 Z= 0.0440 Tot= 0.1122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5592 YY= -117.6019 ZZ= -95.0012 XY= -2.7116 XZ= -0.3581 YZ= 0.2240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8385 YY= -4.8811 ZZ= 17.7196 XY= -2.7116 XZ= -0.3581 YZ= 0.2240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0605 YYY= -31.9756 ZZZ= 27.9789 XYY= 28.8234 XXY= -9.7645 XXZ= 14.0945 XZZ= 21.9075 YZZ= -7.8670 YYZ= 13.0178 XYZ= 0.1164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.3948 YYYY= -1356.0024 ZZZZ= -295.2092 XXXY= -87.0073 XXXZ= -23.4288 YYYX= -124.9196 YYYZ= 8.0685 ZZZX= -17.3495 ZZZY= 6.9187 XXYY= -627.8125 XXZZ= -420.4051 YYZZ= -270.5849 XXYZ= 3.0136 YYXZ= -6.9068 ZZXY= -29.0063 N-N= 9.302264245082D+02 E-N=-7.444022641106D+03 KE= 2.336907309577D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. 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 -1.000029977 0.718125225 0.006922797 2 13 0.722043702 -1.004270604 0.000411538 3 17 -0.012407182 0.009624762 -0.020764945 4 17 -0.012557543 0.009760512 0.020897093 5 17 -0.835539485 -0.836867969 0.000621218 6 35 1.124190605 1.123379292 0.000817073 7 35 0.004501236 -0.007191690 0.011514465 8 17 0.009798644 -0.012559528 -0.020419238 ------------------------------------------------------------------- Cartesian Forces: Max 1.124190605 RMS 0.538989098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028805574 RMS 0.317314193 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18761 Eigenvalues --- 0.19465 0.19725 0.20233 0.25000 1.16686 Eigenvalues --- 1.20888 2.55636 2.61261 RFO step: Lambda=-1.18711235D+00 EMin= 8.88201646D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655749 RMS(Int)= 0.00087843 Iteration 2 RMS(Cart)= 0.00120161 RMS(Int)= 0.00050546 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.79353 0.00000 0.09038 0.08976 3.00597 R2 2.91628 1.02881 0.00000 0.18452 0.18512 3.10140 R3 4.51645 -0.01417 0.00000 -0.00505 -0.00505 4.51139 R4 4.23299 -0.02580 0.00000 -0.00864 -0.00864 4.22435 R5 4.23299 -0.02595 0.00000 -0.00869 -0.00869 4.22430 R6 4.23299 -0.02617 0.00000 -0.00876 -0.00876 4.22422 R7 2.91631 0.79246 0.00000 0.09027 0.08965 3.00597 R8 2.91621 1.02822 0.00000 0.18437 0.18497 3.10117 A1 1.57077 0.08539 0.00000 0.02722 0.02720 1.59797 A2 1.99084 -0.02255 0.00000 -0.00710 -0.00712 1.98372 A3 1.99128 -0.02388 0.00000 -0.00754 -0.00756 1.98373 A4 1.99100 -0.01637 0.00000 -0.00503 -0.00502 1.98598 A5 1.99128 -0.01796 0.00000 -0.00556 -0.00555 1.98573 A6 1.91138 0.00351 0.00000 0.00071 0.00064 1.91202 A7 1.91141 0.00386 0.00000 0.00082 0.00075 1.91216 A8 1.99105 -0.02350 0.00000 -0.00739 -0.00740 1.98364 A9 1.99124 -0.01751 0.00000 -0.00538 -0.00537 1.98587 A10 1.99108 -0.02336 0.00000 -0.00735 -0.00737 1.98372 A11 1.99101 -0.01735 0.00000 -0.00533 -0.00533 1.98568 A12 1.57076 0.08596 0.00000 0.02731 0.02729 1.59805 A13 1.57082 -0.00491 0.00000 0.00501 0.00313 1.57395 A14 1.57083 -0.16645 0.00000 -0.05954 -0.05763 1.51321 D1 -0.00017 -0.00027 0.00000 -0.00009 -0.00009 -0.00027 D2 2.03378 0.01903 0.00000 0.00630 0.00625 2.04003 D3 -2.03454 -0.01754 0.00000 -0.00580 -0.00575 -2.04028 D4 0.00017 0.00026 0.00000 0.00008 0.00008 0.00026 D5 -2.03364 -0.01353 0.00000 -0.00445 -0.00444 -2.03808 D6 2.03454 0.01223 0.00000 0.00402 0.00400 2.03854 D7 2.03443 0.01839 0.00000 0.00607 0.00602 2.04046 D8 -2.03383 -0.01806 0.00000 -0.00595 -0.00590 -2.03974 D9 0.00017 0.00027 0.00000 0.00009 0.00009 0.00027 D10 -2.03426 -0.01304 0.00000 -0.00427 -0.00426 -2.03852 D11 2.03390 0.01269 0.00000 0.00416 0.00414 2.03804 D12 -0.00017 -0.00026 0.00000 -0.00008 -0.00008 -0.00026 Item Value Threshold Converged? Maximum Force 1.028806 0.000450 NO RMS Force 0.317314 0.000300 NO Maximum Displacement 0.140654 0.001800 NO RMS Displacement 0.046003 0.001200 NO Predicted change in Energy=-4.705450D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.663767 1.864193 -0.000392 2 13 0 -0.070819 0.270743 0.000283 3 17 0 0.823865 -0.657334 1.826547 4 17 0 0.825184 -0.656341 -1.825789 5 17 0 -1.661506 0.273507 -0.000232 6 35 0 -0.023250 1.911124 0.000570 7 35 0 -2.653315 2.820602 -1.951137 8 17 0 -2.591997 2.760124 1.825215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253124 0.000000 3 Cl 3.985488 2.235403 0.000000 4 Cl 3.984978 2.235363 3.652337 0.000000 5 Cl 1.590688 1.590690 3.221903 3.221942 0.000000 6 Br 1.641188 1.641070 3.263245 3.263021 2.316393 7 Br 2.387327 4.120571 6.201429 4.919838 3.358185 8 Cl 2.235429 3.985440 4.831887 6.056335 3.222008 6 7 8 6 Br 0.000000 7 Br 3.399052 0.000000 8 Cl 3.263218 3.777335 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 0.736650 0.469314 -0.121200 2 13 0 -1.410607 -0.212745 -0.146708 3 17 0 -3.191305 1.136511 -0.221876 4 17 0 -2.085847 -2.343683 -0.145886 5 17 0 -0.317888 0.110175 -1.256655 6 35 0 -0.357478 0.147917 1.059092 7 35 0 2.638835 -0.972914 -0.089559 8 17 0 1.413507 2.599320 -0.166809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162383 0.3721260 0.2861054 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 914.5161902077 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001012 0.000476 0.005830 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24435497 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4342. 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 -0.708526814 0.581005131 0.006605304 2 13 0.584588454 -0.713134720 0.000443092 3 17 -0.011781233 0.010305778 -0.020327369 4 17 -0.011911975 0.010419079 0.020427564 5 17 -0.666530262 -0.667396841 0.000305309 6 35 0.798509964 0.797545540 0.001142858 7 35 0.005218696 -0.006843600 0.011369587 8 17 0.010433170 -0.011900367 -0.019966345 ------------------------------------------------------------------- Cartesian Forces: Max 0.798509964 RMS 0.400805637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730421361 RMS 0.235187977 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0095D-01 Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05570998 RMS(Int)= 0.03929628 Iteration 2 RMS(Cart)= 0.03879404 RMS(Int)= 0.00273716 Iteration 3 RMS(Cart)= 0.00068002 RMS(Int)= 0.00271121 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00271121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00597 0.63151 0.17953 0.00000 0.17653 3.18250 R2 3.10140 0.73042 0.37023 0.00000 0.37298 3.47438 R3 4.51139 -0.01420 -0.01010 0.00000 -0.01010 4.50129 R4 4.22435 -0.02541 -0.01727 0.00000 -0.01727 4.20707 R5 4.22430 -0.02560 -0.01737 0.00000 -0.01737 4.20693 R6 4.22422 -0.02578 -0.01752 0.00000 -0.01752 4.20670 R7 3.00597 0.63060 0.17931 0.00000 0.17631 3.18228 R8 3.10117 0.72997 0.36993 0.00000 0.37268 3.47385 A1 1.59797 0.05527 0.05441 0.00000 0.05408 1.65206 A2 1.98372 -0.01497 -0.01425 0.00000 -0.01433 1.96939 A3 1.98373 -0.01619 -0.01511 0.00000 -0.01515 1.96857 A4 1.98598 -0.01064 -0.01005 0.00000 -0.00997 1.97600 A5 1.98573 -0.01210 -0.01110 0.00000 -0.01100 1.97473 A6 1.91202 0.00319 0.00129 0.00000 0.00091 1.91293 A7 1.91216 0.00354 0.00151 0.00000 0.00113 1.91329 A8 1.98364 -0.01583 -0.01481 0.00000 -0.01487 1.96878 A9 1.98587 -0.01169 -0.01075 0.00000 -0.01066 1.97520 A10 1.98372 -0.01567 -0.01473 0.00000 -0.01479 1.96893 A11 1.98568 -0.01153 -0.01065 0.00000 -0.01056 1.97513 A12 1.59805 0.05571 0.05459 0.00000 0.05426 1.65231 A13 1.57395 -0.03236 0.00626 0.00000 -0.00379 1.57016 A14 1.51321 -0.07862 -0.11526 0.00000 -0.10454 1.40866 D1 -0.00027 -0.00027 -0.00018 0.00000 -0.00020 -0.00046 D2 2.04003 0.01194 0.01251 0.00000 0.01219 2.05222 D3 -2.04028 -0.01053 -0.01150 0.00000 -0.01117 -2.05145 D4 0.00026 0.00025 0.00017 0.00000 0.00017 0.00043 D5 -2.03808 -0.00832 -0.00888 0.00000 -0.00877 -2.04684 D6 2.03854 0.00707 0.00799 0.00000 0.00784 2.04638 D7 2.04046 0.01130 0.01204 0.00000 0.01173 2.05218 D8 -2.03974 -0.01099 -0.01181 0.00000 -0.01148 -2.05122 D9 0.00027 0.00027 0.00018 0.00000 0.00020 0.00046 D10 -2.03852 -0.00781 -0.00851 0.00000 -0.00837 -2.04689 D11 2.03804 0.00751 0.00828 0.00000 0.00814 2.04618 D12 -0.00026 -0.00025 -0.00017 0.00000 -0.00017 -0.00043 Item Value Threshold Converged? Maximum Force 0.730421 0.000450 NO RMS Force 0.235188 0.000300 NO Maximum Displacement 0.281153 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-4.925336D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.707075 1.910776 -0.000636 2 13 0 -0.024376 0.226453 0.000842 3 17 0 0.836658 -0.723879 1.820594 4 17 0 0.840174 -0.721959 -1.818098 5 17 0 -1.708364 0.226671 -0.000664 6 35 0 0.125530 2.058612 0.001850 7 35 0 -2.721126 2.836080 -1.947262 8 17 0 -2.657024 2.773864 1.818439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380845 0.000000 3 Cl 4.090093 2.226209 0.000000 4 Cl 4.089369 2.226090 3.638694 0.000000 5 Cl 1.684106 1.683989 3.270728 3.270782 0.000000 6 Br 1.838560 1.838282 3.399381 3.399192 2.592139 7 Br 2.381982 4.228205 6.287119 5.035790 3.409391 8 Cl 2.226288 4.089474 4.943686 6.138044 3.270671 6 7 8 6 Br 0.000000 7 Br 3.536515 0.000000 8 Cl 3.399146 3.766760 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 0.802488 0.467778 -0.136130 2 13 0 -1.480967 -0.205212 -0.172703 3 17 0 -3.222180 1.174968 -0.311590 4 17 0 -2.194693 -2.313672 -0.194296 5 17 0 -0.311060 0.100071 -1.344854 6 35 0 -0.372920 0.168714 1.245637 7 35 0 2.669259 -1.011638 -0.117763 8 17 0 1.519013 2.573279 -0.235188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726010 0.3462128 0.2773676 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 886.8955625893 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002945 0.001150 0.009240 Ang= 1.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.82213373 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. 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 -0.349848613 0.396751879 0.006240137 2 13 0.400114509 -0.354560066 0.000476342 3 17 -0.011087202 0.011469646 -0.019461128 4 17 -0.011188088 0.011530560 0.019506813 5 17 -0.426752980 -0.427139940 0.000067394 6 35 0.380727592 0.379734045 0.001140269 7 35 0.006522492 -0.006630071 0.011125980 8 17 0.011512290 -0.011156053 -0.019095808 ------------------------------------------------------------------- Cartesian Forces: Max 0.427139940 RMS 0.225598547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408563052 RMS 0.131175058 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06095272 RMS(Int)= 0.10390238 Iteration 2 RMS(Cart)= 0.05281591 RMS(Int)= 0.04834058 Iteration 3 RMS(Cart)= 0.04408289 RMS(Int)= 0.00641340 Iteration 4 RMS(Cart)= 0.00058162 RMS(Int)= 0.00640576 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18250 0.40856 0.29714 0.00000 0.29114 3.47364 R2 3.47438 0.35189 0.62780 0.00000 0.63288 4.10725 R3 4.50129 -0.01444 -0.01700 0.00000 -0.01700 4.48429 R4 4.20707 -0.02484 -0.02908 0.00000 -0.02908 4.17800 R5 4.20693 -0.02509 -0.02924 0.00000 -0.02924 4.17768 R6 4.20670 -0.02520 -0.02950 0.00000 -0.02950 4.17720 R7 3.18228 0.40792 0.29676 0.00000 0.29076 3.47304 R8 3.47385 0.35144 0.62728 0.00000 0.63235 4.10620 A1 1.65206 0.01348 0.09103 0.00000 0.08958 1.74164 A2 1.96939 -0.00449 -0.02413 0.00000 -0.02425 1.94514 A3 1.96857 -0.00560 -0.02551 0.00000 -0.02550 1.94307 A4 1.97600 -0.00275 -0.01679 0.00000 -0.01649 1.95951 A5 1.97473 -0.00398 -0.01851 0.00000 -0.01812 1.95660 A6 1.91293 0.00364 0.00153 0.00000 0.00041 1.91334 A7 1.91329 0.00400 0.00189 0.00000 0.00077 1.91405 A8 1.96878 -0.00529 -0.02502 0.00000 -0.02507 1.94371 A9 1.97520 -0.00366 -0.01795 0.00000 -0.01760 1.95760 A10 1.96893 -0.00510 -0.02490 0.00000 -0.02494 1.94399 A11 1.97513 -0.00349 -0.01777 0.00000 -0.01740 1.95772 A12 1.65231 0.01381 0.09132 0.00000 0.08986 1.74217 A13 1.57016 -0.03960 -0.00639 0.00000 -0.02998 1.54018 A14 1.40866 0.01231 -0.17597 0.00000 -0.14946 1.25920 D1 -0.00046 -0.00026 -0.00033 0.00000 -0.00037 -0.00083 D2 2.05222 0.00221 0.02052 0.00000 0.01954 2.07176 D3 -2.05145 -0.00099 -0.01880 0.00000 -0.01777 -2.06922 D4 0.00043 0.00025 0.00029 0.00000 0.00031 0.00074 D5 -2.04684 -0.00088 -0.01475 0.00000 -0.01436 -2.06121 D6 2.04638 -0.00027 0.01320 0.00000 0.01271 2.05909 D7 2.05218 0.00162 0.01974 0.00000 0.01873 2.07091 D8 -2.05122 -0.00135 -0.01932 0.00000 -0.01830 -2.06951 D9 0.00046 0.00026 0.00033 0.00000 0.00037 0.00083 D10 -2.04689 -0.00035 -0.01409 0.00000 -0.01363 -2.06052 D11 2.04618 0.00011 0.01370 0.00000 0.01325 2.05943 D12 -0.00043 -0.00025 -0.00029 0.00000 -0.00031 -0.00074 Item Value Threshold Converged? Maximum Force 0.408563 0.000450 NO RMS Force 0.131175 0.000300 NO Maximum Displacement 0.471528 0.001800 NO RMS Displacement 0.142180 0.001200 NO Predicted change in Energy=-1.565833D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.772441 1.970867 -0.001059 2 13 0 0.035593 0.159590 0.001739 3 17 0 0.852251 -0.816075 1.809636 4 17 0 0.858714 -0.812907 -1.804623 5 17 0 -1.802063 0.132935 -0.001321 6 35 0 0.375052 2.305818 0.004325 7 35 0 -2.815841 2.855784 -1.939949 8 17 0 -2.746868 2.790605 1.806317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559242 0.000000 3 Cl 4.234935 2.210734 0.000000 4 Cl 4.233818 2.210481 3.614267 0.000000 5 Cl 1.838171 1.837852 3.350459 3.350560 0.000000 6 Br 2.173464 2.172909 3.637731 3.637673 3.075920 7 Br 2.372985 4.378390 6.402878 5.194224 3.492840 8 Cl 2.210902 4.233300 5.095274 6.246952 3.350137 6 7 8 6 Br 0.000000 7 Br 3.776832 0.000000 8 Cl 3.637111 3.747468 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 0.894014 0.462193 -0.173084 2 13 0 -1.577168 -0.201361 -0.224849 3 17 0 -3.264701 1.206102 -0.466976 4 17 0 -2.331790 -2.278900 -0.249343 5 17 0 -0.295679 0.061327 -1.515772 6 35 0 -0.403887 0.223902 1.553942 7 35 0 2.715858 -1.058064 -0.145536 8 17 0 1.654642 2.529404 -0.363268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989734 0.3093007 0.2659787 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 849.1866779586 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.009990 0.002691 0.010624 Ang= 1.70 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22938795 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. 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 -0.106146668 0.223691903 0.005663145 2 13 0.226884575 -0.110345443 0.000452780 3 17 -0.010670312 0.013338063 -0.018036936 4 17 -0.010751756 0.013327019 0.018021375 5 17 -0.197996839 -0.198235228 0.000136265 6 35 0.076669860 0.075830267 0.000632263 7 35 0.008741600 -0.006906169 0.010835844 8 17 0.013269539 -0.010700411 -0.017704735 ------------------------------------------------------------------- Cartesian Forces: Max 0.226884575 RMS 0.095131420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200456244 RMS 0.053872758 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06232506 RMS(Int)= 0.10586618 Iteration 2 RMS(Cart)= 0.04852389 RMS(Int)= 0.05216717 Iteration 3 RMS(Cart)= 0.04308224 RMS(Int)= 0.00601732 Iteration 4 RMS(Cart)= 0.00131311 RMS(Int)= 0.00575976 Iteration 5 RMS(Cart)= 0.00000773 RMS(Int)= 0.00575976 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00575976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47364 0.20046 0.29151 0.00000 0.28696 3.76060 R2 4.10725 0.08023 0.63369 0.00000 0.63731 4.74456 R3 4.48429 -0.01527 -0.01702 0.00000 -0.01702 4.46727 R4 4.17800 -0.02429 -0.02911 0.00000 -0.02911 4.14889 R5 4.17768 -0.02458 -0.02928 0.00000 -0.02928 4.14840 R6 4.17720 -0.02459 -0.02953 0.00000 -0.02953 4.14767 R7 3.47304 0.20001 0.29113 0.00000 0.28657 3.75960 R8 4.10620 0.07956 0.63316 0.00000 0.63678 4.74298 A1 1.74164 -0.01974 0.08970 0.00000 0.08796 1.82960 A2 1.94514 0.00416 -0.02428 0.00000 -0.02442 1.92072 A3 1.94307 0.00311 -0.02553 0.00000 -0.02552 1.91756 A4 1.95951 0.00263 -0.01651 0.00000 -0.01620 1.94331 A5 1.95660 0.00168 -0.01815 0.00000 -0.01771 1.93889 A6 1.91334 0.00633 0.00041 0.00000 -0.00092 1.91241 A7 1.91405 0.00673 0.00077 0.00000 -0.00057 1.91348 A8 1.94371 0.00335 -0.02510 0.00000 -0.02516 1.91855 A9 1.95760 0.00184 -0.01763 0.00000 -0.01725 1.94035 A10 1.94399 0.00356 -0.02497 0.00000 -0.02502 1.91897 A11 1.95772 0.00207 -0.01742 0.00000 -0.01703 1.94069 A12 1.74217 -0.01942 0.08998 0.00000 0.08824 1.83041 A13 1.54018 -0.00942 -0.03002 0.00000 -0.05106 1.48911 A14 1.25920 0.04858 -0.14965 0.00000 -0.12514 1.13406 D1 -0.00083 -0.00027 -0.00037 0.00000 -0.00041 -0.00123 D2 2.07176 -0.00624 0.01956 0.00000 0.01841 2.09016 D3 -2.06922 0.00715 -0.01779 0.00000 -0.01658 -2.08580 D4 0.00074 0.00025 0.00031 0.00000 0.00034 0.00108 D5 -2.06121 0.00534 -0.01438 0.00000 -0.01396 -2.07517 D6 2.05909 -0.00635 0.01272 0.00000 0.01219 2.07128 D7 2.07091 -0.00672 0.01875 0.00000 0.01757 2.08848 D8 -2.06951 0.00692 -0.01832 0.00000 -0.01712 -2.08663 D9 0.00083 0.00027 0.00037 0.00000 0.00041 0.00124 D10 -2.06052 0.00586 -0.01365 0.00000 -0.01316 -2.07368 D11 2.05943 -0.00603 0.01327 0.00000 0.01278 2.07221 D12 -0.00074 -0.00025 -0.00031 0.00000 -0.00034 -0.00108 Item Value Threshold Converged? Maximum Force 0.200456 0.000450 NO RMS Force 0.053873 0.000300 NO Maximum Displacement 0.470450 0.001800 NO RMS Displacement 0.136742 0.001200 NO Predicted change in Energy=-3.146029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.827861 2.011976 -0.001489 2 13 0 0.076717 0.102843 0.002551 3 17 0 0.860838 -0.888131 1.797600 4 17 0 0.869482 -0.884020 -1.790490 5 17 0 -1.911201 0.023701 -0.001918 6 35 0 0.624003 2.552320 0.007074 7 35 0 -2.890838 2.868092 -1.931652 8 17 0 -2.816745 2.799837 1.793388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696705 0.000000 3 Cl 4.344703 2.195239 0.000000 4 Cl 4.343153 2.194851 3.588102 0.000000 5 Cl 1.990021 1.989497 3.428396 3.428577 0.000000 6 Br 2.510713 2.509876 3.885714 3.885862 3.580677 7 Br 2.363976 4.493787 6.487804 5.313969 3.574090 8 Cl 2.195495 4.342003 5.208238 6.324812 3.427837 6 7 8 6 Br 0.000000 7 Br 4.026472 0.000000 8 Cl 3.884704 3.726402 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 0.965467 0.445628 -0.232022 2 13 0 -1.648403 -0.215916 -0.279577 3 17 0 -3.293915 1.185186 -0.664647 4 17 0 -2.425978 -2.267460 -0.216986 5 17 0 -0.272526 -0.054765 -1.707544 6 35 0 -0.443253 0.362866 1.844594 7 35 0 2.755858 -1.093894 -0.119080 8 17 0 1.753419 2.466434 -0.572130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287520 0.2789699 0.2576723 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 819.4833637959 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= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 0.029340 0.004059 0.006552 Ang= 3.48 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33835487 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. 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 -0.039477127 0.128645027 0.004881534 2 13 0.131472634 -0.043022189 0.000362325 3 17 -0.010276091 0.015020685 -0.016368543 4 17 -0.010348235 0.014968733 0.016313493 5 17 -0.081135953 -0.081498712 0.000302223 6 35 -0.016006629 -0.016680099 0.000222248 7 35 0.010907542 -0.007137227 0.010390126 8 17 0.014863860 -0.010296219 -0.016103407 ------------------------------------------------------------------- Cartesian Forces: Max 0.131472634 RMS 0.047031963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093265580 RMS 0.026810929 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.808 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80166. Iteration 1 RMS(Cart)= 0.05914130 RMS(Int)= 0.07486634 Iteration 2 RMS(Cart)= 0.04127365 RMS(Int)= 0.02483941 Iteration 3 RMS(Cart)= 0.02006704 RMS(Int)= 0.00291885 Iteration 4 RMS(Cart)= 0.00007840 RMS(Int)= 0.00291860 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00291860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76060 0.09327 0.23004 0.00000 0.22802 3.98862 R2 4.74456 -0.00234 0.51090 0.00000 0.51244 5.25699 R3 4.46727 -0.01597 -0.01365 0.00000 -0.01365 4.45362 R4 4.14889 -0.02355 -0.02334 0.00000 -0.02334 4.12555 R5 4.14840 -0.02384 -0.02347 0.00000 -0.02347 4.12493 R6 4.14767 -0.02380 -0.02368 0.00000 -0.02368 4.12399 R7 3.75960 0.09285 0.22973 0.00000 0.22771 3.98731 R8 4.74298 -0.00315 0.51047 0.00000 0.51200 5.25498 A1 1.82960 -0.03036 0.07052 0.00000 0.06951 1.89911 A2 1.92072 0.00779 -0.01958 0.00000 -0.01973 1.90099 A3 1.91756 0.00674 -0.02046 0.00000 -0.02049 1.89706 A4 1.94331 0.00272 -0.01299 0.00000 -0.01285 1.93047 A5 1.93889 0.00209 -0.01420 0.00000 -0.01396 1.92493 A6 1.91241 0.00977 -0.00074 0.00000 -0.00164 1.91077 A7 1.91348 0.01020 -0.00046 0.00000 -0.00136 1.91212 A8 1.91855 0.00695 -0.02017 0.00000 -0.02025 1.89830 A9 1.94035 0.00210 -0.01383 0.00000 -0.01364 1.92671 A10 1.91897 0.00714 -0.02005 0.00000 -0.02014 1.89883 A11 1.94069 0.00234 -0.01365 0.00000 -0.01346 1.92724 A12 1.83041 -0.03001 0.07074 0.00000 0.06973 1.90014 A13 1.48911 0.01662 -0.04093 0.00000 -0.05151 1.43761 A14 1.13406 0.04374 -0.10032 0.00000 -0.08773 1.04633 D1 -0.00123 -0.00025 -0.00033 0.00000 -0.00035 -0.00159 D2 2.09016 -0.01040 0.01476 0.00000 0.01401 2.10417 D3 -2.08580 0.01100 -0.01329 0.00000 -0.01250 -2.09829 D4 0.00108 0.00023 0.00027 0.00000 0.00030 0.00138 D5 -2.07517 0.00753 -0.01119 0.00000 -0.01096 -2.08613 D6 2.07128 -0.00842 0.00977 0.00000 0.00947 2.08075 D7 2.08848 -0.01075 0.01408 0.00000 0.01331 2.10179 D8 -2.08663 0.01090 -0.01372 0.00000 -0.01295 -2.09958 D9 0.00124 0.00025 0.00033 0.00000 0.00035 0.00159 D10 -2.07368 0.00805 -0.01055 0.00000 -0.01028 -2.08396 D11 2.07221 -0.00817 0.01025 0.00000 0.00997 2.08218 D12 -0.00108 -0.00023 -0.00027 0.00000 -0.00030 -0.00138 Item Value Threshold Converged? Maximum Force 0.093266 0.000450 NO RMS Force 0.026811 0.000300 NO Maximum Displacement 0.376734 0.001800 NO RMS Displacement 0.107326 0.001200 NO Predicted change in Energy=-2.386558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.864621 2.033055 -0.001826 2 13 0 0.097898 0.065123 0.003127 3 17 0 0.862321 -0.933500 1.787252 4 17 0 0.872272 -0.928793 -1.778727 5 17 0 -2.007579 -0.072783 -0.002366 6 35 0 0.823362 2.749636 0.009406 7 35 0 -2.938807 2.872354 -1.924322 8 17 0 -2.860449 2.801527 1.782522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779255 0.000000 3 Cl 4.408793 2.182817 0.000000 4 Cl 4.406870 2.182322 3.565996 0.000000 5 Cl 2.110685 2.109996 3.489970 3.490237 0.000000 6 Br 2.781882 2.780817 4.089956 4.090312 3.997551 7 Br 2.356754 4.562585 6.535203 5.384630 3.637985 8 Cl 2.183145 4.405220 5.273468 6.366395 3.489251 6 7 8 6 Br 0.000000 7 Br 4.231817 0.000000 8 Cl 4.088655 3.708348 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 1.010133 0.369652 -0.352565 2 13 0 -1.688076 -0.292762 -0.280935 3 17 0 -3.306064 0.973170 -1.018651 4 17 0 -2.475501 -2.264395 0.224193 5 17 0 -0.245083 -0.507158 -1.805365 6 35 0 -0.484174 0.869467 1.940053 7 35 0 2.782875 -1.109993 0.118951 8 17 0 1.812456 2.234784 -1.154862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767766 0.2595297 0.2517096 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 800.0422733136 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= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993294 0.115484 0.004894 0.002554 Ang= 13.28 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34583931 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. 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 -0.028655001 0.081130493 0.004127361 2 13 0.083520236 -0.031796960 0.000281694 3 17 -0.009729270 0.015995676 -0.014644122 4 17 -0.009790019 0.015922336 0.014558755 5 17 -0.028561732 -0.029032364 0.000393565 6 35 -0.034873409 -0.035395649 0.000040212 7 35 0.012317584 -0.007073038 0.009702708 8 17 0.015771611 -0.009750493 -0.014460174 ------------------------------------------------------------------- Cartesian Forces: Max 0.083520236 RMS 0.029937414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044149049 RMS 0.018965295 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06055 0.08890 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19308 Eigenvalues --- 0.21070 0.21087 0.21110 0.21131 0.25666 Eigenvalues --- 1.18314 2.35138 2.63290 RFO step: Lambda=-3.35741120D-02 EMin= 6.05518045D-02 Quartic linear search produced a step of -0.34043. Iteration 1 RMS(Cart)= 0.08577405 RMS(Int)= 0.00426492 Iteration 2 RMS(Cart)= 0.00411241 RMS(Int)= 0.00121379 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00121378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98862 0.04415 -0.07762 0.02751 -0.05002 3.93859 R2 5.25699 -0.02009 -0.17445 -0.00209 -0.17662 5.08037 R3 4.45362 -0.01605 0.00465 -0.13054 -0.12590 4.32772 R4 4.12555 -0.02245 0.00795 -0.11136 -0.10342 4.02213 R5 4.12493 -0.02269 0.00799 -0.11263 -0.10464 4.02029 R6 4.12399 -0.02261 0.00806 -0.11230 -0.10423 4.01976 R7 3.98731 0.04371 -0.07752 0.02733 -0.05009 3.93723 R8 5.25498 -0.02087 -0.17430 -0.00276 -0.17712 5.07786 A1 1.89911 -0.03236 -0.02366 -0.11373 -0.13823 1.76087 A2 1.90099 0.00938 0.00672 0.02951 0.03375 1.93475 A3 1.89706 0.00833 0.00698 0.02482 0.02912 1.92618 A4 1.93047 0.00131 0.00437 0.00015 0.00364 1.93410 A5 1.92493 0.00092 0.00475 -0.00228 0.00126 1.92619 A6 1.91077 0.01240 0.00056 0.06135 0.06017 1.97094 A7 1.91212 0.01287 0.00046 0.06331 0.06205 1.97417 A8 1.89830 0.00854 0.00690 0.02623 0.03050 1.92880 A9 1.92671 0.00082 0.00464 -0.00195 0.00159 1.92830 A10 1.89883 0.00871 0.00686 0.02687 0.03110 1.92993 A11 1.92724 0.00104 0.00458 -0.00113 0.00234 1.92957 A12 1.90014 -0.03201 -0.02374 -0.11358 -0.13818 1.76196 A13 1.43761 0.02843 0.01753 0.13189 0.15076 1.58836 A14 1.04633 0.03594 0.02987 0.09541 0.12565 1.17198 D1 -0.00159 -0.00023 0.00012 -0.00112 -0.00091 -0.00250 D2 2.10417 -0.01243 -0.00477 -0.05152 -0.05727 2.04690 D3 -2.09829 0.01280 0.00425 0.05397 0.05894 -2.03935 D4 0.00138 0.00019 -0.00010 0.00093 0.00073 0.00210 D5 -2.08613 0.00814 0.00373 0.03580 0.03836 -2.04777 D6 2.08075 -0.00892 -0.00322 -0.03985 -0.04180 2.03895 D7 2.10179 -0.01270 -0.00453 -0.05306 -0.05841 2.04338 D8 -2.09958 0.01283 0.00441 0.05406 0.05928 -2.04030 D9 0.00159 0.00023 -0.00012 0.00112 0.00092 0.00250 D10 -2.08396 0.00865 0.00350 0.03836 0.04061 -2.04335 D11 2.08218 -0.00874 -0.00339 -0.03908 -0.04123 2.04096 D12 -0.00138 -0.00019 0.00010 -0.00093 -0.00073 -0.00210 Item Value Threshold Converged? Maximum Force 0.044149 0.000450 NO RMS Force 0.018965 0.000300 NO Maximum Displacement 0.247664 0.001800 NO RMS Displacement 0.085337 0.001200 NO Predicted change in Energy=-2.000533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.943593 2.092102 -0.004542 2 13 0 0.156172 -0.012271 0.002558 3 17 0 0.888985 -0.924268 1.779426 4 17 0 0.898818 -0.922690 -1.770698 5 17 0 -1.927215 0.007954 -0.001937 6 35 0 0.692304 2.620785 0.007062 7 35 0 -2.926748 2.897233 -1.909764 8 17 0 -2.854327 2.827774 1.772960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972785 0.000000 3 Cl 4.506055 2.127443 0.000000 4 Cl 4.504174 2.127163 3.550139 0.000000 5 Cl 2.084214 2.083491 3.460242 3.461370 0.000000 6 Br 2.688419 2.687087 3.968294 3.969798 3.699844 7 Br 2.290131 4.650440 6.540170 5.407968 3.603721 8 Cl 2.128418 4.501476 5.300023 6.380408 3.458494 6 7 8 6 Br 0.000000 7 Br 4.104654 0.000000 8 Cl 3.967346 3.684091 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 1.107358 0.435671 -0.282018 2 13 0 -1.788004 -0.237668 -0.312707 3 17 0 -3.312366 1.182511 -0.743321 4 17 0 -2.523139 -2.226727 -0.145235 5 17 0 -0.271134 -0.135120 -1.737320 6 35 0 -0.449800 0.463863 1.909342 7 35 0 2.770981 -1.124948 -0.078229 8 17 0 1.848231 2.388979 -0.689275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156596 0.2654638 0.2507747 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 807.6165570888 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= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995576 -0.093737 -0.002902 0.005705 Ang= -10.78 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37352656 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. 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 -0.006797123 0.071164672 0.004686082 2 13 0.073496913 -0.009500540 0.000348184 3 17 -0.004817909 0.007550166 -0.004746672 4 17 -0.004858806 0.007555155 0.004667433 5 17 -0.041149152 -0.041601884 0.000263828 6 35 -0.027602058 -0.028142291 -0.000000205 7 35 0.004226666 -0.002156235 -0.000676180 8 17 0.007501469 -0.004869042 -0.004542470 ------------------------------------------------------------------- Cartesian Forces: Max 0.073496913 RMS 0.025764523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051234662 RMS 0.015486249 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4208D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05266 0.09484 0.10709 0.12072 0.14976 Eigenvalues --- 0.17088 0.17088 0.18368 0.18637 0.19603 Eigenvalues --- 0.20058 0.20113 0.20197 0.20220 0.23676 Eigenvalues --- 1.21152 2.19834 2.67576 RFO step: Lambda=-7.95538815D-03 EMin= 5.26596819D-02 Quartic linear search produced a step of 0.84993. Iteration 1 RMS(Cart)= 0.08778738 RMS(Int)= 0.00563448 Iteration 2 RMS(Cart)= 0.00437399 RMS(Int)= 0.00294994 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00294994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93859 0.05123 -0.04252 0.06167 0.01889 3.95748 R2 5.08037 -0.01678 -0.15011 0.07298 -0.07694 5.00343 R3 4.32772 -0.00201 -0.10701 0.09121 -0.01579 4.31193 R4 4.02213 -0.00869 -0.08790 -0.00033 -0.08823 3.93390 R5 4.02029 -0.00886 -0.08894 -0.00110 -0.09004 3.93025 R6 4.01976 -0.00882 -0.08859 -0.00101 -0.08960 3.93016 R7 3.93723 0.05082 -0.04257 0.06142 0.01860 3.95582 R8 5.07786 -0.01747 -0.15054 0.07225 -0.07808 4.99978 A1 1.76087 -0.01853 -0.11749 -0.03081 -0.15057 1.61030 A2 1.93475 0.00373 0.02869 -0.00062 0.02191 1.95666 A3 1.92618 0.00291 0.02475 -0.00429 0.01376 1.93994 A4 1.93410 0.00035 0.00309 -0.00738 -0.00655 1.92756 A5 1.92619 -0.00009 0.00107 -0.00978 -0.01182 1.91437 A6 1.97094 0.00878 0.05114 0.04417 0.09146 2.06241 A7 1.97417 0.00898 0.05273 0.04434 0.09324 2.06741 A8 1.92880 0.00313 0.02592 -0.00259 0.01692 1.94572 A9 1.92830 -0.00002 0.00135 -0.00846 -0.00982 1.91848 A10 1.92993 0.00320 0.02643 -0.00287 0.01700 1.94693 A11 1.92957 0.00007 0.00199 -0.00862 -0.00949 1.92008 A12 1.76196 -0.01824 -0.11744 -0.03058 -0.15036 1.61161 A13 1.58836 0.00914 0.12813 0.03608 0.16545 1.75381 A14 1.17198 0.02764 0.10679 0.02530 0.13548 1.30746 D1 -0.00250 -0.00012 -0.00078 -0.00045 -0.00100 -0.00350 D2 2.04690 -0.00797 -0.04868 -0.02548 -0.07538 1.97152 D3 -2.03935 0.00830 0.05010 0.02820 0.07876 -1.96059 D4 0.00210 0.00011 0.00062 0.00036 0.00072 0.00282 D5 -2.04777 0.00547 0.03261 0.02041 0.04999 -1.99778 D6 2.03895 -0.00610 -0.03553 -0.02425 -0.05637 1.98258 D7 2.04338 -0.00808 -0.04965 -0.02610 -0.07655 1.96683 D8 -2.04030 0.00822 0.05039 0.02739 0.07847 -1.96183 D9 0.00250 0.00012 0.00078 0.00045 0.00100 0.00351 D10 -2.04335 0.00576 0.03452 0.02186 0.05316 -1.99019 D11 2.04096 -0.00591 -0.03504 -0.02306 -0.05477 1.98619 D12 -0.00210 -0.00011 -0.00062 -0.00036 -0.00072 -0.00282 Item Value Threshold Converged? Maximum Force 0.051235 0.000450 NO RMS Force 0.015486 0.000300 NO Maximum Displacement 0.210928 0.001800 NO RMS Displacement 0.087519 0.001200 NO Predicted change in Energy=-1.285295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.041882 2.164889 -0.000713 2 13 0 0.232640 -0.113255 0.005690 3 17 0 0.921020 -0.923040 1.793411 4 17 0 0.926841 -0.921384 -1.780470 5 17 0 -1.851814 0.079327 0.003749 6 35 0 0.583321 2.509167 0.009785 7 35 0 -2.939622 2.941234 -1.949519 8 17 0 -2.846108 2.849681 1.793132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219229 0.000000 3 Cl 4.640364 2.079799 0.000000 4 Cl 4.637449 2.079749 3.573886 0.000000 5 Cl 2.094211 2.093332 3.449092 3.450476 0.000000 6 Br 2.647703 2.645769 3.882705 3.884803 3.440064 7 Br 2.281774 4.818298 6.621684 5.467900 3.631679 8 Cl 2.081729 4.631698 5.331479 6.420802 3.444615 6 7 8 6 Br 0.000000 7 Br 4.054218 0.000000 8 Cl 3.880369 3.744938 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 1.215938 0.490101 -0.265334 2 13 0 -1.917700 -0.245284 -0.319712 3 17 0 -3.351802 1.233571 -0.605894 4 17 0 -2.541819 -2.227278 -0.232915 5 17 0 -0.298343 -0.005486 -1.624402 6 35 0 -0.437829 0.331494 1.796275 7 35 0 2.814432 -1.132661 -0.131350 8 17 0 1.835599 2.461442 -0.517186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419367 0.2666395 0.2435524 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 808.1820659249 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 -0.030678 -0.002469 -0.001125 Ang= -3.53 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38800412 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. 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 0.009031693 0.053689974 -0.004663125 2 13 0.052026801 0.011132421 0.000121453 3 17 0.000621556 -0.000955822 0.005445964 4 17 0.000612095 -0.000891895 -0.005421372 5 17 -0.044849284 -0.044450224 -0.000176873 6 35 -0.017778710 -0.017784498 -0.000208833 7 35 0.001273562 -0.001349965 -0.000069245 8 17 -0.000937712 0.000610009 0.004972029 ------------------------------------------------------------------- Cartesian Forces: Max 0.053689974 RMS 0.020943705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047612733 RMS 0.012525074 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.29D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2797D+00 Trust test= 1.13D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06006 0.09151 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18574 0.18684 0.18862 Eigenvalues --- 0.18866 0.19793 0.19909 0.20475 0.23917 Eigenvalues --- 1.23963 1.92381 2.71964 RFO step: Lambda=-4.52976732D-03 EMin= 6.00564288D-02 Quartic linear search produced a step of 0.28137. Iteration 1 RMS(Cart)= 0.03644179 RMS(Int)= 0.00115865 Iteration 2 RMS(Cart)= 0.00079355 RMS(Int)= 0.00087713 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95748 0.04733 0.00532 0.05464 0.05996 4.01744 R2 5.00343 -0.01271 -0.02165 0.06129 0.03963 5.04306 R3 4.31193 -0.00090 -0.00444 -0.02981 -0.03425 4.27768 R4 3.93390 0.00485 -0.02483 0.02509 0.00026 3.93416 R5 3.93025 0.00526 -0.02533 0.02809 0.00275 3.93300 R6 3.93016 0.00521 -0.02521 0.02774 0.00253 3.93268 R7 3.95582 0.04761 0.00523 0.05474 0.05998 4.01580 R8 4.99978 -0.01277 -0.02197 0.06119 0.03922 5.03900 A1 1.61030 -0.00300 -0.04237 -0.00935 -0.05244 1.55786 A2 1.95666 -0.00090 0.00617 -0.00744 -0.00304 1.95362 A3 1.93994 -0.00051 0.00387 -0.00477 -0.00276 1.93718 A4 1.92756 -0.00016 -0.00184 -0.00580 -0.00854 1.91901 A5 1.91437 0.00004 -0.00333 -0.00439 -0.00876 1.90560 A6 2.06241 0.00309 0.02573 0.02345 0.04837 2.11077 A7 2.06741 0.00340 0.02624 0.02559 0.05101 2.11842 A8 1.94572 -0.00069 0.00476 -0.00608 -0.00315 1.94256 A9 1.91848 -0.00011 -0.00276 -0.00573 -0.00948 1.90900 A10 1.94693 -0.00079 0.00478 -0.00667 -0.00380 1.94313 A11 1.92008 -0.00032 -0.00267 -0.00672 -0.01043 1.90965 A12 1.61161 -0.00305 -0.04231 -0.00937 -0.05242 1.55919 A13 1.75381 -0.00991 0.04655 0.00995 0.05725 1.81106 A14 1.30746 0.01597 0.03812 0.00876 0.04761 1.35507 D1 -0.00350 0.00015 -0.00028 0.00081 0.00057 -0.00294 D2 1.97152 -0.00160 -0.02121 -0.01147 -0.03253 1.93899 D3 -1.96059 0.00151 0.02216 0.01061 0.03247 -1.92812 D4 0.00282 -0.00009 0.00020 -0.00066 -0.00049 0.00233 D5 -1.99778 0.00221 0.01406 0.01267 0.02571 -1.97207 D6 1.98258 -0.00185 -0.01586 -0.01049 -0.02523 1.95735 D7 1.96683 -0.00176 -0.02154 -0.01250 -0.03380 1.93303 D8 -1.96183 0.00172 0.02208 0.01210 0.03390 -1.92793 D9 0.00351 -0.00015 0.00028 -0.00082 -0.00057 0.00294 D10 -1.99019 0.00212 0.01496 0.01230 0.02617 -1.96402 D11 1.98619 -0.00211 -0.01541 -0.01186 -0.02613 1.96006 D12 -0.00282 0.00009 -0.00020 0.00066 0.00049 -0.00233 Item Value Threshold Converged? Maximum Force 0.047613 0.000450 NO RMS Force 0.012525 0.000300 NO Maximum Displacement 0.094198 0.001800 NO RMS Displacement 0.036582 0.001200 NO Predicted change in Energy=-3.090966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.091730 2.205380 -0.002603 2 13 0 0.271160 -0.161548 0.004813 3 17 0 0.936889 -0.931096 1.820365 4 17 0 0.943017 -0.929259 -1.809063 5 17 0 -1.838415 0.094591 0.001994 6 35 0 0.561802 2.489087 0.007544 7 35 0 -2.940752 2.950858 -1.964116 8 17 0 -2.857575 2.868605 1.816130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344496 0.000000 3 Cl 4.725804 2.081256 0.000000 4 Cl 4.722176 2.081086 3.629433 0.000000 5 Cl 2.125939 2.125070 3.472868 3.473407 0.000000 6 Br 2.668675 2.666523 3.889044 3.889791 3.390381 7 Br 2.263650 4.886730 6.665430 5.492085 3.638543 8 Cl 2.081868 4.717168 5.369888 6.481535 3.467698 6 7 8 6 Br 0.000000 7 Br 4.045808 0.000000 8 Cl 3.886793 3.782055 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 1.278237 0.504233 -0.264497 2 13 0 -1.979602 -0.249742 -0.324997 3 17 0 -3.373775 1.274638 -0.578323 4 17 0 -2.559795 -2.246795 -0.247063 5 17 0 -0.301850 0.018637 -1.601337 6 35 0 -0.432312 0.306320 1.774297 7 35 0 2.820308 -1.148390 -0.142169 8 17 0 1.855295 2.492585 -0.482750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399243 0.2647705 0.2391789 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 801.6949878134 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006348 -0.000660 0.001495 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39241552 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. 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 0.015530423 0.039760259 -0.000814488 2 13 0.039623244 0.015959936 0.000155721 3 17 0.000666824 -0.001533764 0.003378100 4 17 0.000679187 -0.001514338 -0.003417062 5 17 -0.037901577 -0.037908900 -0.000078663 6 35 -0.015807241 -0.015960817 -0.000142147 7 35 -0.001188319 0.000434790 -0.002739830 8 17 -0.001602541 0.000762834 0.003658368 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760259 RMS 0.017175587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037665255 RMS 0.010237394 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.41D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1523D+00 5.6071D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05927 0.08717 0.10053 0.10660 0.16491 Eigenvalues --- 0.17088 0.17096 0.18229 0.18249 0.18437 Eigenvalues --- 0.18446 0.19290 0.20321 0.20716 0.24953 Eigenvalues --- 1.25003 1.28654 2.73560 RFO step: Lambda=-2.29478975D-03 EMin= 5.92677221D-02 Quartic linear search produced a step of 0.96256. Iteration 1 RMS(Cart)= 0.03479143 RMS(Int)= 0.00089361 Iteration 2 RMS(Cart)= 0.00062554 RMS(Int)= 0.00062821 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01744 0.03767 0.05771 0.01856 0.07626 4.09370 R2 5.04306 -0.01299 0.03815 -0.01323 0.02493 5.06800 R3 4.27768 0.00296 -0.03297 0.04551 0.01254 4.29022 R4 3.93416 0.00403 0.00025 0.00866 0.00891 3.94307 R5 3.93300 0.00373 0.00265 0.00378 0.00643 3.93944 R6 3.93268 0.00376 0.00243 0.00435 0.00678 3.93946 R7 4.01580 0.03763 0.05773 0.01844 0.07615 4.09195 R8 5.03900 -0.01320 0.03775 -0.01363 0.02414 5.06314 A1 1.55786 0.00217 -0.05048 0.00932 -0.04173 1.51613 A2 1.95362 -0.00136 -0.00292 -0.00635 -0.01035 1.94327 A3 1.93718 -0.00117 -0.00266 -0.00674 -0.01046 1.92672 A4 1.91901 -0.00001 -0.00822 0.00016 -0.00896 1.91006 A5 1.90560 0.00015 -0.00844 0.00024 -0.00907 1.89653 A6 2.11077 0.00067 0.04655 0.00479 0.05106 2.16183 A7 2.11842 0.00056 0.04910 0.00328 0.05209 2.17051 A8 1.94256 -0.00122 -0.00304 -0.00628 -0.01040 1.93216 A9 1.90900 0.00017 -0.00913 0.00119 -0.00883 1.90016 A10 1.94313 -0.00127 -0.00365 -0.00644 -0.01124 1.93189 A11 1.90965 0.00004 -0.01004 0.00085 -0.01012 1.89952 A12 1.55919 0.00223 -0.05046 0.00945 -0.04160 1.51759 A13 1.81106 -0.01450 0.05511 -0.01867 0.03694 1.84801 A14 1.35507 0.01011 0.04583 -0.00009 0.04639 1.40146 D1 -0.00294 0.00007 0.00054 0.00008 0.00060 -0.00234 D2 1.93899 0.00080 -0.03131 0.00333 -0.02740 1.91159 D3 -1.92812 -0.00081 0.03126 -0.00308 0.02760 -1.90052 D4 0.00233 -0.00003 -0.00048 -0.00003 -0.00048 0.00184 D5 -1.97207 0.00058 0.02475 0.00313 0.02713 -1.94493 D6 1.95735 -0.00045 -0.02429 -0.00374 -0.02728 1.93007 D7 1.93303 0.00086 -0.03254 0.00426 -0.02768 1.90535 D8 -1.92793 -0.00087 0.03263 -0.00403 0.02797 -1.89996 D9 0.00294 -0.00007 -0.00054 -0.00008 -0.00060 0.00234 D10 -1.96402 0.00047 0.02519 0.00303 0.02744 -1.93658 D11 1.96006 -0.00048 -0.02515 -0.00318 -0.02750 1.93256 D12 -0.00233 0.00003 0.00048 0.00003 0.00048 -0.00184 Item Value Threshold Converged? Maximum Force 0.037665 0.000450 NO RMS Force 0.010237 0.000300 NO Maximum Displacement 0.075891 0.001800 NO RMS Displacement 0.034825 0.001200 NO Predicted change in Energy=-2.417709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.131890 2.244617 -0.001415 2 13 0 0.310420 -0.201650 0.005264 3 17 0 0.949534 -0.934910 1.849084 4 17 0 0.954202 -0.931337 -1.838366 5 17 0 -1.833986 0.098909 0.002538 6 35 0 0.540668 2.467737 0.007228 7 35 0 -2.943521 2.962394 -1.996470 8 17 0 -2.861032 2.880857 1.847202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456753 0.000000 3 Cl 4.798845 2.084660 0.000000 4 Cl 4.794271 2.084675 3.687454 0.000000 5 Cl 2.166293 2.165368 3.496641 3.496331 0.000000 6 Br 2.681868 2.679299 3.890708 3.889850 3.354154 7 Br 2.270285 4.960468 6.718121 5.511659 3.664240 8 Cl 2.086584 4.790896 5.392633 6.532399 3.492398 6 7 8 6 Br 0.000000 7 Br 4.049576 0.000000 8 Cl 3.889438 3.845422 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 1.328275 0.529168 -0.259046 2 13 0 -2.035978 -0.262555 -0.323190 3 17 0 -3.399570 1.297561 -0.552241 4 17 0 -2.556786 -2.279981 -0.255217 5 17 0 -0.307446 0.038986 -1.592075 6 35 0 -0.430947 0.286788 1.750632 7 35 0 2.839188 -1.161731 -0.148597 8 17 0 1.846843 2.540907 -0.453535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348823 0.2629554 0.2346512 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 794.7471447053 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004937 -0.000571 -0.001264 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39587256 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. 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 0.018678819 0.027263556 -0.000798239 2 13 0.026767000 0.019516524 0.000042877 3 17 0.000745157 -0.001807242 0.000924776 4 17 0.000751837 -0.001800045 -0.000919730 5 17 -0.030257295 -0.030230025 -0.000096786 6 35 -0.013814628 -0.013895706 -0.000120811 7 35 -0.001152384 0.000243048 0.000071237 8 17 -0.001718506 0.000709889 0.000896678 ------------------------------------------------------------------- Cartesian Forces: Max 0.030257295 RMS 0.013568505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026948955 RMS 0.008153181 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.46D-03 DEPred=-2.42D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1523D+00 5.3915D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06049 0.08890 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17893 0.18081 0.18130 Eigenvalues --- 0.18156 0.19059 0.20678 0.20928 0.26076 Eigenvalues --- 0.84132 1.25918 2.74693 RFO step: Lambda=-2.32936675D-03 EMin= 6.04904708D-02 Quartic linear search produced a step of 0.68090. Iteration 1 RMS(Cart)= 0.02070252 RMS(Int)= 0.00038038 Iteration 2 RMS(Cart)= 0.00025060 RMS(Int)= 0.00028645 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09370 0.02695 0.05192 0.01535 0.06722 4.16092 R2 5.06800 -0.01314 0.01698 -0.02897 -0.01194 5.05605 R3 4.29022 0.00043 0.00854 -0.02751 -0.01897 4.27125 R4 3.94307 0.00161 0.00607 0.00110 0.00717 3.95024 R5 3.93944 0.00168 0.00438 0.00345 0.00783 3.94727 R6 3.93946 0.00168 0.00462 0.00325 0.00787 3.94733 R7 4.09195 0.02695 0.05185 0.01538 0.06718 4.15913 R8 5.06314 -0.01327 0.01644 -0.02915 -0.01267 5.05047 A1 1.51613 0.00638 -0.02842 0.01423 -0.01445 1.50167 A2 1.94327 -0.00127 -0.00705 -0.00624 -0.01368 1.92960 A3 1.92672 -0.00099 -0.00712 -0.00444 -0.01193 1.91480 A4 1.91006 0.00022 -0.00610 0.00093 -0.00564 1.90441 A5 1.89653 0.00046 -0.00618 0.00221 -0.00442 1.89211 A6 2.16183 -0.00196 0.03476 -0.00119 0.03349 2.19532 A7 2.17051 -0.00219 0.03547 -0.00169 0.03370 2.20421 A8 1.93216 -0.00105 -0.00708 -0.00503 -0.01248 1.91967 A9 1.90016 0.00047 -0.00601 0.00193 -0.00455 1.89562 A10 1.93189 -0.00106 -0.00765 -0.00519 -0.01325 1.91864 A11 1.89952 0.00040 -0.00689 0.00149 -0.00587 1.89365 A12 1.51759 0.00641 -0.02832 0.01428 -0.01432 1.50327 A13 1.84801 -0.01728 0.02515 -0.02720 -0.00200 1.84601 A14 1.40146 0.00449 0.03159 -0.00131 0.03078 1.43224 D1 -0.00234 0.00006 0.00041 0.00045 0.00084 -0.00150 D2 1.91159 0.00271 -0.01866 0.00657 -0.01171 1.89989 D3 -1.90052 -0.00275 0.01879 -0.00693 0.01149 -1.88903 D4 0.00184 -0.00002 -0.00033 -0.00032 -0.00064 0.00120 D5 -1.94493 -0.00097 0.01848 0.00115 0.01933 -1.92561 D6 1.93007 0.00114 -0.01857 -0.00003 -0.01832 1.91175 D7 1.90535 0.00281 -0.01885 0.00669 -0.01178 1.89357 D8 -1.89996 -0.00286 0.01904 -0.00711 0.01155 -1.88842 D9 0.00234 -0.00006 -0.00041 -0.00045 -0.00084 0.00150 D10 -1.93658 -0.00111 0.01869 0.00058 0.01899 -1.91759 D11 1.93256 0.00114 -0.01872 -0.00015 -0.01856 1.91400 D12 -0.00184 0.00002 0.00033 0.00032 0.00064 -0.00120 Item Value Threshold Converged? Maximum Force 0.026949 0.000450 NO RMS Force 0.008153 0.000300 NO Maximum Displacement 0.046447 0.001800 NO RMS Displacement 0.020626 0.001200 NO Predicted change in Energy=-1.780243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.147202 2.269196 -0.002367 2 13 0 0.333390 -0.215296 0.004559 3 17 0 0.952154 -0.927868 1.868019 4 17 0 0.956798 -0.923369 -1.859104 5 17 0 -1.846532 0.087961 0.001018 6 35 0 0.522177 2.450623 0.005228 7 35 0 -2.930258 2.959341 -2.007171 8 17 0 -2.856132 2.886030 1.864882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510852 0.000000 3 Cl 4.829655 2.088807 0.000000 4 Cl 4.824392 2.088838 3.727129 0.000000 5 Cl 2.201863 2.200917 3.514292 3.513047 0.000000 6 Br 2.675548 2.672595 3.881891 3.879234 3.345590 7 Br 2.260246 4.977627 6.723140 5.496049 3.667711 8 Cl 2.090379 4.822041 5.389700 6.551186 3.510338 6 7 8 6 Br 0.000000 7 Br 4.028380 0.000000 8 Cl 3.880833 3.873456 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 1.355491 0.540323 -0.248010 2 13 0 -2.060577 -0.267296 -0.313684 3 17 0 -3.402664 1.318515 -0.530756 4 17 0 -2.545421 -2.298265 -0.255929 5 17 0 -0.306982 0.048946 -1.605555 6 35 0 -0.425708 0.272655 1.730434 7 35 0 2.832145 -1.168105 -0.150643 8 17 0 1.839822 2.565593 -0.430740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323990 0.2638900 0.2336554 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9065391644 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.20D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003173 -0.000433 -0.000200 Ang= -0.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39873061 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4087. 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 0.020861285 0.016699713 0.002473784 2 13 0.017228581 0.020559210 0.000023600 3 17 0.000850445 -0.001742479 -0.001036116 4 17 0.000867496 -0.001771617 0.001022603 5 17 -0.023519931 -0.023752837 -0.000001175 6 35 -0.012152896 -0.012388797 -0.000025931 7 35 -0.002483911 0.001580919 -0.001653132 8 17 -0.001651070 0.000815888 -0.000803634 ------------------------------------------------------------------- Cartesian Forces: Max 0.023752837 RMS 0.010961046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019025467 RMS 0.006787716 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1523D+00 3.8203D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05819 0.09299 0.10282 0.10666 0.16982 Eigenvalues --- 0.17088 0.17096 0.17774 0.17940 0.18040 Eigenvalues --- 0.18148 0.18775 0.20834 0.21021 0.27495 Eigenvalues --- 0.45086 1.26375 2.74993 RFO step: Lambda=-2.93882272D-03 EMin= 5.81909114D-02 Quartic linear search produced a step of 1.52481. Iteration 1 RMS(Cart)= 0.03672434 RMS(Int)= 0.00071004 Iteration 2 RMS(Cart)= 0.00107911 RMS(Int)= 0.00025372 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16092 0.01903 0.10249 0.00749 0.10986 4.27078 R2 5.05605 -0.01269 -0.01821 -0.06242 -0.08052 4.97553 R3 4.27125 0.00281 -0.02893 0.03914 0.01021 4.28146 R4 3.95024 0.00008 0.01094 -0.00061 0.01033 3.96057 R5 3.94727 -0.00008 0.01195 -0.00201 0.00994 3.95721 R6 3.94733 -0.00005 0.01200 -0.00174 0.01026 3.95759 R7 4.15913 0.01882 0.10243 0.00738 0.10969 4.26882 R8 5.05047 -0.01297 -0.01932 -0.06295 -0.08217 4.96830 A1 1.50167 0.00786 -0.02204 0.01324 -0.00901 1.49267 A2 1.92960 -0.00058 -0.02085 -0.00242 -0.02352 1.90608 A3 1.91480 -0.00054 -0.01819 -0.00270 -0.02106 1.89373 A4 1.90441 0.00050 -0.00861 0.00263 -0.00645 1.89797 A5 1.89211 0.00054 -0.00674 0.00209 -0.00510 1.88701 A6 2.19532 -0.00363 0.05107 -0.00578 0.04515 2.24047 A7 2.20421 -0.00400 0.05139 -0.00710 0.04413 2.24834 A8 1.91967 -0.00050 -0.01904 -0.00229 -0.02150 1.89817 A9 1.89562 0.00065 -0.00693 0.00299 -0.00440 1.89122 A10 1.91864 -0.00043 -0.02020 -0.00221 -0.02265 1.89599 A11 1.89365 0.00070 -0.00896 0.00297 -0.00642 1.88723 A12 1.50327 0.00797 -0.02184 0.01340 -0.00866 1.49461 A13 1.84601 -0.01698 -0.00305 -0.03095 -0.03427 1.81173 A14 1.43224 0.00115 0.04693 0.00432 0.05194 1.48418 D1 -0.00150 -0.00001 0.00128 0.00007 0.00129 -0.00021 D2 1.89989 0.00342 -0.01785 0.00768 -0.00982 1.89007 D3 -1.88903 -0.00335 0.01752 -0.00673 0.01047 -1.87857 D4 0.00120 0.00003 -0.00098 -0.00003 -0.00102 0.00018 D5 -1.92561 -0.00209 0.02947 -0.00216 0.02719 -1.89842 D6 1.91175 0.00207 -0.02793 0.00157 -0.02630 1.88545 D7 1.89357 0.00355 -0.01797 0.00784 -0.00980 1.88377 D8 -1.88842 -0.00357 0.01761 -0.00794 0.00936 -1.87906 D9 0.00150 0.00001 -0.00128 -0.00007 -0.00129 0.00022 D10 -1.91759 -0.00219 0.02895 -0.00217 0.02673 -1.89086 D11 1.91400 0.00219 -0.02830 0.00228 -0.02591 1.88809 D12 -0.00120 -0.00003 0.00098 0.00003 0.00102 -0.00018 Item Value Threshold Converged? Maximum Force 0.019025 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 0.080640 0.001800 NO RMS Displacement 0.036679 0.001200 NO Predicted change in Energy=-2.816689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.151123 2.298357 -0.000690 2 13 0 0.361856 -0.217944 0.004710 3 17 0 0.953488 -0.904323 1.892557 4 17 0 0.956589 -0.897272 -1.884937 5 17 0 -1.880602 0.054608 0.000826 6 35 0 0.479504 2.408535 0.004226 7 35 0 -2.903655 2.957132 -2.033640 8 17 0 -2.831662 2.887523 1.892011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556242 0.000000 3 Cl 4.845631 2.094066 0.000000 4 Cl 4.839452 2.094268 3.777501 0.000000 5 Cl 2.259998 2.258963 3.539810 3.537206 0.000000 6 Br 2.632938 2.629112 3.842587 3.837304 3.333329 7 Br 2.265651 4.989943 6.723347 5.457108 3.689219 8 Cl 2.095845 4.837808 5.357747 6.552927 3.536453 6 7 8 6 Br 0.000000 7 Br 3.987433 0.000000 8 Cl 3.841482 3.926928 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 1.373345 0.565854 -0.222763 2 13 0 -2.079993 -0.280996 -0.287251 3 17 0 -3.404649 1.328707 -0.485374 4 17 0 -2.502669 -2.331771 -0.246943 5 17 0 -0.308857 0.064279 -1.646213 6 35 0 -0.418947 0.250790 1.680072 7 35 0 2.828250 -1.169287 -0.147143 8 17 0 1.796225 2.611973 -0.387489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5310888 0.2672403 0.2332467 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 786.7863344390 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004500 -0.000715 -0.003167 Ang= -0.64 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40296054 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. 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 0.019867448 0.003250949 0.002795333 2 13 0.003707407 0.019558346 -0.000093849 3 17 0.001291995 -0.001752184 -0.003272398 4 17 0.001321874 -0.001825659 0.003293323 5 17 -0.013931391 -0.014162950 0.000044705 6 35 -0.008068733 -0.008298831 0.000067313 7 35 -0.002538297 0.001994976 0.000240111 8 17 -0.001650302 0.001235353 -0.003074537 ------------------------------------------------------------------- Cartesian Forces: Max 0.019867448 RMS 0.007620128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015061398 RMS 0.005365382 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.23D-03 DEPred=-2.82D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1523D+00 6.7802D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05026 0.09222 0.10315 0.10698 0.17088 Eigenvalues --- 0.17093 0.17109 0.17700 0.17821 0.17976 Eigenvalues --- 0.18042 0.18275 0.20986 0.21103 0.27668 Eigenvalues --- 0.36371 1.26906 2.74897 RFO step: Lambda=-2.75167974D-03 EMin= 5.02618460D-02 Quartic linear search produced a step of 0.77070. Iteration 1 RMS(Cart)= 0.03535685 RMS(Int)= 0.00067413 Iteration 2 RMS(Cart)= 0.00123685 RMS(Int)= 0.00012245 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27078 0.00825 0.08467 0.00149 0.08624 4.35702 R2 4.97553 -0.01038 -0.06206 -0.04813 -0.11026 4.86528 R3 4.28146 0.00121 0.00787 -0.01405 -0.00618 4.27528 R4 3.96057 -0.00189 0.00796 -0.00169 0.00627 3.96684 R5 3.95721 -0.00201 0.00766 -0.00092 0.00674 3.96395 R6 3.95759 -0.00200 0.00791 -0.00108 0.00683 3.96442 R7 4.26882 0.00805 0.08454 0.00151 0.08612 4.35494 R8 4.96830 -0.01063 -0.06333 -0.04835 -0.11175 4.85656 A1 1.49267 0.00921 -0.00694 0.02386 0.01691 1.50958 A2 1.90608 0.00053 -0.01813 0.00135 -0.01695 1.88912 A3 1.89373 0.00049 -0.01623 0.00245 -0.01391 1.87983 A4 1.89797 0.00089 -0.00497 0.00431 -0.00077 1.89720 A5 1.88701 0.00081 -0.00393 0.00448 0.00041 1.88742 A6 2.24047 -0.00606 0.03480 -0.01966 0.01490 2.25537 A7 2.24834 -0.00645 0.03401 -0.02051 0.01326 2.26160 A8 1.89817 0.00053 -0.01657 0.00207 -0.01463 1.88355 A9 1.89122 0.00091 -0.00339 0.00445 0.00093 1.89215 A10 1.89599 0.00070 -0.01746 0.00246 -0.01517 1.88082 A11 1.88723 0.00110 -0.00495 0.00486 -0.00019 1.88704 A12 1.49461 0.00931 -0.00667 0.02395 0.01726 1.51187 A13 1.81173 -0.01506 -0.02641 -0.03854 -0.06464 1.74709 A14 1.48418 -0.00345 0.04003 -0.00927 0.03047 1.51464 D1 -0.00021 -0.00006 0.00099 0.00012 0.00106 0.00085 D2 1.89007 0.00404 -0.00757 0.01287 0.00523 1.89530 D3 -1.87857 -0.00393 0.00807 -0.01245 -0.00436 -1.88292 D4 0.00018 0.00005 -0.00079 -0.00010 -0.00093 -0.00075 D5 -1.89842 -0.00359 0.02095 -0.00958 0.01137 -1.88705 D6 1.88545 0.00352 -0.02027 0.01020 -0.01012 1.87533 D7 1.88377 0.00413 -0.00755 0.01261 0.00501 1.88878 D8 -1.87906 -0.00419 0.00721 -0.01321 -0.00592 -1.88498 D9 0.00022 0.00006 -0.00099 -0.00012 -0.00106 -0.00085 D10 -1.89086 -0.00366 0.02060 -0.00998 0.01066 -1.88020 D11 1.88809 0.00369 -0.01997 0.01047 -0.00949 1.87860 D12 -0.00018 -0.00005 0.00079 0.00010 0.00093 0.00075 Item Value Threshold Converged? Maximum Force 0.015061 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.090006 0.001800 NO RMS Displacement 0.035660 0.001200 NO Predicted change in Energy=-2.155782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.130405 2.304873 -0.000523 2 13 0 0.367283 -0.195557 0.004237 3 17 0 0.950984 -0.874564 1.901155 4 17 0 0.954251 -0.866727 -1.894739 5 17 0 -1.928231 0.008120 -0.000580 6 35 0 0.443276 2.373298 0.002767 7 35 0 -2.870630 2.950582 -2.038537 8 17 0 -2.802133 2.886593 1.901284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534207 0.000000 3 Cl 4.818730 2.097631 0.000000 4 Cl 4.812712 2.097882 3.795904 0.000000 5 Cl 2.305634 2.304537 3.561686 3.558355 0.000000 6 Br 2.574593 2.569979 3.796083 3.789378 3.349347 7 Br 2.262383 4.955320 6.690116 5.405760 3.701279 8 Cl 2.099163 4.810783 5.313397 6.527451 3.558988 6 7 8 6 Br 0.000000 7 Br 3.934737 0.000000 8 Cl 3.794801 3.940936 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 1.362085 0.574847 -0.198920 2 13 0 -2.065357 -0.285133 -0.259728 3 17 0 -3.390718 1.330160 -0.444941 4 17 0 -2.463874 -2.344611 -0.230691 5 17 0 -0.307499 0.070486 -1.706919 6 35 0 -0.410983 0.235636 1.636753 7 35 0 2.810205 -1.162302 -0.138599 8 17 0 1.760314 2.630260 -0.351152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330562 0.2720081 0.2355827 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 785.9417370776 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002624 -0.000515 -0.002126 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40628421 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. 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 0.015603958 -0.005489866 0.004353864 2 13 -0.004581400 0.014637544 -0.000136771 3 17 0.001542402 -0.001537932 -0.004286544 4 17 0.001581684 -0.001644689 0.004307738 5 17 -0.005708365 -0.006058875 0.000144162 6 35 -0.003943000 -0.004221692 0.000173436 7 35 -0.003037387 0.002828837 -0.000555455 8 17 -0.001457891 0.001486672 -0.004000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.015603958 RMS 0.005459387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010390059 RMS 0.004268559 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.32D-03 DEPred=-2.16D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.1523D+00 6.5196D-01 Trust test= 1.54D+00 RLast= 2.17D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04264 0.09422 0.10231 0.10736 0.17073 Eigenvalues --- 0.17088 0.17093 0.17408 0.17839 0.17916 Eigenvalues --- 0.18038 0.18242 0.20933 0.21052 0.26064 Eigenvalues --- 0.32844 1.27017 2.74080 RFO step: Lambda=-1.90752589D-03 EMin= 4.26360715D-02 Quartic linear search produced a step of 0.77915. Iteration 1 RMS(Cart)= 0.03295492 RMS(Int)= 0.00076780 Iteration 2 RMS(Cart)= 0.00093374 RMS(Int)= 0.00037561 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35702 0.00127 0.06719 -0.01041 0.05710 4.41412 R2 4.86528 -0.00670 -0.08591 -0.01748 -0.10369 4.76159 R3 4.27528 0.00230 -0.00481 0.01895 0.01413 4.28942 R4 3.96684 -0.00275 0.00488 -0.00499 -0.00011 3.96674 R5 3.96395 -0.00295 0.00525 -0.00527 -0.00002 3.96392 R6 3.96442 -0.00293 0.00532 -0.00527 0.00005 3.96447 R7 4.35494 0.00098 0.06710 -0.01046 0.05697 4.41191 R8 4.85656 -0.00697 -0.08707 -0.01752 -0.10488 4.75167 A1 1.50958 0.00767 0.01318 0.02025 0.03343 1.54300 A2 1.88912 0.00154 -0.01321 0.00874 -0.00477 1.88435 A3 1.87983 0.00126 -0.01083 0.00781 -0.00329 1.87653 A4 1.89720 0.00124 -0.00060 0.00643 0.00584 1.90304 A5 1.88742 0.00092 0.00032 0.00498 0.00525 1.89267 A6 2.25537 -0.00699 0.01161 -0.02918 -0.01780 2.23757 A7 2.26160 -0.00733 0.01033 -0.02981 -0.01971 2.24189 A8 1.88355 0.00136 -0.01140 0.00809 -0.00360 1.87994 A9 1.89215 0.00106 0.00072 0.00541 0.00608 1.89823 A10 1.88082 0.00159 -0.01182 0.00885 -0.00330 1.87752 A11 1.88704 0.00135 -0.00015 0.00652 0.00634 1.89338 A12 1.51187 0.00780 0.01345 0.02032 0.03377 1.54565 A13 1.74709 -0.01039 -0.05036 -0.02392 -0.07290 1.67419 A14 1.51464 -0.00508 0.02374 -0.01666 0.00570 1.52035 D1 0.00085 -0.00012 0.00083 -0.00043 0.00037 0.00122 D2 1.89530 0.00377 0.00408 0.01337 0.01726 1.91256 D3 -1.88292 -0.00355 -0.00340 -0.01236 -0.01564 -1.89856 D4 -0.00075 0.00010 -0.00072 0.00038 -0.00038 -0.00113 D5 -1.88705 -0.00416 0.00886 -0.01597 -0.00725 -1.89430 D6 1.87533 0.00395 -0.00788 0.01536 0.00758 1.88291 D7 1.88878 0.00379 0.00390 0.01301 0.01678 1.90555 D8 -1.88498 -0.00385 -0.00462 -0.01324 -0.01770 -1.90268 D9 -0.00085 0.00012 -0.00083 0.00043 -0.00038 -0.00122 D10 -1.88020 -0.00416 0.00831 -0.01587 -0.00769 -1.88789 D11 1.87860 0.00416 -0.00740 0.01581 0.00857 1.88717 D12 0.00075 -0.00010 0.00072 -0.00038 0.00038 0.00113 Item Value Threshold Converged? Maximum Force 0.010390 0.000450 NO RMS Force 0.004269 0.000300 NO Maximum Displacement 0.092878 0.001800 NO RMS Displacement 0.033232 0.001200 NO Predicted change in Energy=-1.760902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.097204 2.291724 0.000684 2 13 0 0.354543 -0.162156 0.004543 3 17 0 0.953622 -0.852086 1.892690 4 17 0 0.957520 -0.844571 -1.885418 5 17 0 -1.976990 -0.041029 -0.000561 6 35 0 0.421811 2.351421 0.003248 7 35 0 -2.851404 2.955000 -2.034881 8 17 0 -2.777502 2.888316 1.894759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468805 0.000000 3 Cl 4.771873 2.097618 0.000000 4 Cl 4.767082 2.097909 3.778118 0.000000 5 Cl 2.335849 2.334683 3.581997 3.579066 0.000000 6 Br 2.519723 2.514477 3.757030 3.750788 3.387931 7 Br 2.269863 4.914673 6.663179 5.382098 3.725486 8 Cl 2.099106 4.763193 5.283171 6.494195 3.579681 6 7 8 6 Br 0.000000 7 Br 3.902847 0.000000 8 Cl 3.755219 3.930900 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 1.328614 0.573451 -0.183944 2 13 0 -2.032552 -0.282161 -0.239602 3 17 0 -3.379400 1.316318 -0.415293 4 17 0 -2.445320 -2.338882 -0.212367 5 17 0 -0.307779 0.070430 -1.773089 6 35 0 -0.407340 0.229247 1.609653 7 35 0 2.803394 -1.151114 -0.127586 8 17 0 1.737753 2.627344 -0.326678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366835 0.2748520 0.2381420 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 786.7647958810 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-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= 0.999999 -0.000724 -0.000233 -0.001550 Ang= -0.20 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40868815 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. 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 0.008075658 -0.008763484 0.002585652 2 13 -0.008280057 0.007420778 -0.000170603 3 17 0.001458054 -0.001205680 -0.003729316 4 17 0.001485233 -0.001300967 0.003778390 5 17 0.001092997 0.000840228 0.000142605 6 35 -0.000534416 -0.000638779 0.000167784 7 35 -0.002123818 0.002222576 0.000768106 8 17 -0.001173650 0.001425330 -0.003542617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763484 RMS 0.003745337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006412091 RMS 0.002989266 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.40D-03 DEPred=-1.76D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.1523D+00 5.8746D-01 Trust test= 1.37D+00 RLast= 1.96D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04518 0.09079 0.10445 0.10769 0.16409 Eigenvalues --- 0.16909 0.17088 0.17104 0.18115 0.18164 Eigenvalues --- 0.18227 0.18541 0.20718 0.20901 0.23483 Eigenvalues --- 0.29135 1.26774 2.72819 RFO step: Lambda=-1.16580176D-03 EMin= 4.51809251D-02 Quartic linear search produced a step of 0.53233. Iteration 1 RMS(Cart)= 0.02389835 RMS(Int)= 0.00048924 Iteration 2 RMS(Cart)= 0.00037740 RMS(Int)= 0.00029733 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41412 -0.00321 0.03039 -0.02266 0.00792 4.42203 R2 4.76159 -0.00251 -0.05520 0.00680 -0.04858 4.71301 R3 4.28942 0.00067 0.00752 -0.00534 0.00218 4.29160 R4 3.96674 -0.00241 -0.00006 -0.00383 -0.00389 3.96285 R5 3.96392 -0.00254 -0.00001 -0.00375 -0.00376 3.96016 R6 3.96447 -0.00255 0.00003 -0.00398 -0.00395 3.96052 R7 4.41191 -0.00343 0.03033 -0.02265 0.00786 4.41978 R8 4.75167 -0.00260 -0.05583 0.00714 -0.04886 4.70281 A1 1.54300 0.00423 0.01779 0.01238 0.03001 1.57301 A2 1.88435 0.00189 -0.00254 0.01044 0.00750 1.89186 A3 1.87653 0.00163 -0.00175 0.00974 0.00762 1.88415 A4 1.90304 0.00127 0.00311 0.00641 0.00925 1.91229 A5 1.89267 0.00098 0.00279 0.00562 0.00813 1.90081 A6 2.23757 -0.00622 -0.00948 -0.02939 -0.03895 2.19862 A7 2.24189 -0.00641 -0.01049 -0.02955 -0.04013 2.20176 A8 1.87994 0.00170 -0.00192 0.00979 0.00749 1.88743 A9 1.89823 0.00106 0.00324 0.00552 0.00847 1.90670 A10 1.87752 0.00190 -0.00176 0.01048 0.00831 1.88583 A11 1.89338 0.00134 0.00337 0.00665 0.00973 1.90310 A12 1.54565 0.00430 0.01798 0.01234 0.03016 1.57580 A13 1.67419 -0.00437 -0.03881 -0.00655 -0.04437 1.62982 A14 1.52035 -0.00416 0.00304 -0.01816 -0.01580 1.50455 D1 0.00122 -0.00011 0.00020 -0.00042 -0.00023 0.00099 D2 1.91256 0.00281 0.00919 0.01136 0.02071 1.93327 D3 -1.89856 -0.00264 -0.00832 -0.01111 -0.01961 -1.91817 D4 -0.00113 0.00010 -0.00020 0.00040 0.00020 -0.00093 D5 -1.89430 -0.00351 -0.00386 -0.01562 -0.01977 -1.91407 D6 1.88291 0.00334 0.00403 0.01536 0.01966 1.90256 D7 1.90555 0.00278 0.00893 0.01113 0.02024 1.92579 D8 -1.90268 -0.00286 -0.00942 -0.01146 -0.02107 -1.92375 D9 -0.00122 0.00011 -0.00020 0.00042 0.00023 -0.00099 D10 -1.88789 -0.00349 -0.00409 -0.01556 -0.01993 -1.90782 D11 1.88717 0.00350 0.00456 0.01547 0.02035 1.90752 D12 0.00113 -0.00010 0.00020 -0.00040 -0.00020 0.00093 Item Value Threshold Converged? Maximum Force 0.006412 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.050401 0.001800 NO RMS Displacement 0.023962 0.001200 NO Predicted change in Energy=-9.482771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.071867 2.271328 0.000285 2 13 0 0.334712 -0.136994 0.004559 3 17 0 0.962140 -0.849203 1.872913 4 17 0 0.967713 -0.843766 -1.864192 5 17 0 -2.003100 -0.067700 -0.000780 6 35 0 0.420903 2.350134 0.003600 7 35 0 -2.852085 2.966291 -2.016100 8 17 0 -2.774019 2.896528 1.874779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404652 0.000000 3 Cl 4.738106 2.095627 0.000000 4 Cl 4.734885 2.095817 3.737113 0.000000 5 Cl 2.340039 2.338844 3.593621 3.591700 0.000000 6 Br 2.494018 2.488622 3.744733 3.740140 3.423701 7 Br 2.271018 4.885603 6.650618 5.397265 3.739972 8 Cl 2.097050 4.729079 5.290500 6.478446 3.591474 6 7 8 6 Br 0.000000 7 Br 3.895033 0.000000 8 Cl 3.742645 3.892287 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 1.299330 0.556966 -0.182598 2 13 0 -2.003480 -0.267897 -0.234571 3 17 0 -3.373392 1.308557 -0.407161 4 17 0 -2.467819 -2.311369 -0.202016 5 17 0 -0.307835 0.064953 -1.810703 6 35 0 -0.406363 0.231178 1.607541 7 35 0 2.801348 -1.145282 -0.120821 8 17 0 1.756662 2.598787 -0.322003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416542 0.2745518 0.2396759 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 788.2864620192 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000814 0.000025 0.001640 Ang= 0.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41001775 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. 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 0.003081704 -0.007735610 0.001710430 2 13 -0.007388539 0.002503789 -0.000126155 3 17 0.001038103 -0.000796661 -0.002328877 4 17 0.001049545 -0.000859795 0.002368605 5 17 0.004090665 0.003866894 0.000125333 6 35 0.000402417 0.000380351 0.000129854 7 35 -0.001483213 0.001619685 0.000346693 8 17 -0.000790683 0.001021346 -0.002225883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735610 RMS 0.002823389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004510323 RMS 0.001952394 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.48D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1523D+00 3.7816D-01 Trust test= 1.40D+00 RLast= 1.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04664 0.08035 0.10313 0.10778 0.15561 Eigenvalues --- 0.16643 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18920 0.19884 0.20464 0.20746 Eigenvalues --- 0.28713 1.26353 2.71776 RFO step: Lambda=-6.20926026D-04 EMin= 4.66394360D-02 Quartic linear search produced a step of 0.75914. Iteration 1 RMS(Cart)= 0.02406706 RMS(Int)= 0.00052528 Iteration 2 RMS(Cart)= 0.00041549 RMS(Int)= 0.00029057 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00029057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42203 -0.00431 0.00601 -0.03150 -0.02543 4.39660 R2 4.71301 -0.00037 -0.03688 0.01032 -0.02662 4.68640 R3 4.29160 0.00070 0.00166 0.00770 0.00936 4.30096 R4 3.96285 -0.00142 -0.00295 -0.00130 -0.00425 3.95860 R5 3.96016 -0.00149 -0.00286 -0.00127 -0.00413 3.95603 R6 3.96052 -0.00150 -0.00300 -0.00139 -0.00439 3.95613 R7 4.41978 -0.00451 0.00597 -0.03150 -0.02547 4.39430 R8 4.70281 -0.00039 -0.03709 0.01076 -0.02638 4.67643 A1 1.57301 0.00108 0.02278 -0.00260 0.01992 1.59293 A2 1.89186 0.00163 0.00570 0.00957 0.01484 1.90670 A3 1.88415 0.00139 0.00578 0.00830 0.01370 1.89785 A4 1.91229 0.00106 0.00702 0.00494 0.01150 1.92379 A5 1.90081 0.00082 0.00618 0.00409 0.00984 1.91064 A6 2.19862 -0.00421 -0.02957 -0.01875 -0.04833 2.15028 A7 2.20176 -0.00427 -0.03046 -0.01836 -0.04883 2.15292 A8 1.88743 0.00144 0.00568 0.00856 0.01384 1.90127 A9 1.90670 0.00086 0.00643 0.00401 0.01000 1.91670 A10 1.88583 0.00157 0.00631 0.00900 0.01488 1.90071 A11 1.90310 0.00106 0.00738 0.00483 0.01175 1.91485 A12 1.57580 0.00113 0.02289 -0.00269 0.01994 1.59575 A13 1.62982 -0.00026 -0.03368 0.01212 -0.02104 1.60878 A14 1.50455 -0.00194 -0.01199 -0.00683 -0.01882 1.48573 D1 0.00099 -0.00008 -0.00018 -0.00046 -0.00066 0.00033 D2 1.93327 0.00163 0.01572 0.00508 0.02117 1.95443 D3 -1.91817 -0.00149 -0.01489 -0.00489 -0.02013 -1.93830 D4 -0.00093 0.00008 0.00015 0.00044 0.00062 -0.00031 D5 -1.91407 -0.00220 -0.01501 -0.00945 -0.02479 -1.93886 D6 1.90256 0.00205 0.01492 0.00882 0.02405 1.92661 D7 1.92579 0.00158 0.01537 0.00485 0.02058 1.94637 D8 -1.92375 -0.00163 -0.01599 -0.00484 -0.02121 -1.94496 D9 -0.00099 0.00008 0.00018 0.00046 0.00066 -0.00033 D10 -1.90782 -0.00214 -0.01513 -0.00909 -0.02454 -1.93236 D11 1.90752 0.00214 0.01545 0.00877 0.02456 1.93207 D12 0.00093 -0.00008 -0.00015 -0.00044 -0.00062 0.00031 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.050799 0.001800 NO RMS Displacement 0.024196 0.001200 NO Predicted change in Energy=-6.317712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.053845 2.250496 -0.000167 2 13 0 0.315149 -0.119957 0.004846 3 17 0 0.976392 -0.859316 1.848375 4 17 0 0.983561 -0.856431 -1.837311 5 17 0 -2.009789 -0.075669 -0.000336 6 35 0 0.423993 2.352308 0.004554 7 35 0 -2.867736 2.985563 -1.994483 8 17 0 -2.783328 2.909623 1.849587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351299 0.000000 3 Cl 4.719151 2.093441 0.000000 4 Cl 4.717407 2.093493 3.685694 0.000000 5 Cl 2.326582 2.325366 3.598488 3.597807 0.000000 6 Br 2.479934 2.474660 3.744243 3.741870 3.437789 7 Br 2.275970 4.875688 6.657927 5.442253 3.752844 8 Cl 2.094799 4.709775 5.323570 6.478104 3.596185 6 7 8 6 Br 0.000000 7 Br 3.902902 0.000000 8 Cl 3.741879 3.845746 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 1.274844 0.536812 -0.187151 2 13 0 -1.982248 -0.250697 -0.236031 3 17 0 -3.376764 1.301182 -0.407763 4 17 0 -2.512608 -2.275495 -0.195729 5 17 0 -0.309983 0.058603 -1.821966 6 35 0 -0.407676 0.236646 1.609819 7 35 0 2.809748 -1.142203 -0.116334 8 17 0 1.794869 2.561299 -0.325753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489439 0.2723052 0.2398124 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.0956772470 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-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= 0.999995 0.001424 0.000098 0.002772 Ang= 0.36 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41082614 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. 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 -0.000656082 -0.003947962 0.000031191 2 13 -0.004030852 -0.000775459 -0.000056626 3 17 0.000455797 -0.000350623 -0.000665581 4 17 0.000453771 -0.000375295 0.000689077 5 17 0.003860442 0.003734895 0.000055545 6 35 0.000685641 0.000765006 0.000047313 7 35 -0.000395745 0.000486460 0.000584684 8 17 -0.000372971 0.000462979 -0.000685603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030852 RMS 0.001657522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003230098 RMS 0.001057583 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.08D-04 DEPred=-6.32D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.1523D+00 3.6209D-01 Trust test= 1.28D+00 RLast= 1.21D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04800 0.06188 0.10242 0.10781 0.13335 Eigenvalues --- 0.16403 0.17088 0.17098 0.18565 0.18615 Eigenvalues --- 0.18642 0.18757 0.19236 0.20234 0.20604 Eigenvalues --- 0.29148 1.25907 2.71000 RFO step: Lambda=-2.62589101D-04 EMin= 4.79952640D-02 Quartic linear search produced a step of 0.42174. Iteration 1 RMS(Cart)= 0.01589157 RMS(Int)= 0.00014795 Iteration 2 RMS(Cart)= 0.00014359 RMS(Int)= 0.00008555 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39660 -0.00311 -0.01072 -0.02321 -0.03393 4.36267 R2 4.68640 0.00080 -0.01122 0.01956 0.00833 4.69472 R3 4.30096 -0.00021 0.00395 -0.00378 0.00016 4.30112 R4 3.95860 -0.00033 -0.00179 0.00024 -0.00156 3.95704 R5 3.95603 -0.00032 -0.00174 0.00038 -0.00137 3.95466 R6 3.95613 -0.00033 -0.00185 0.00031 -0.00155 3.95458 R7 4.39430 -0.00323 -0.01074 -0.02320 -0.03394 4.36036 R8 4.67643 0.00088 -0.01113 0.01998 0.00885 4.68528 A1 1.59293 -0.00085 0.00840 -0.00709 0.00123 1.59416 A2 1.90670 0.00089 0.00626 0.00500 0.01113 1.91783 A3 1.89785 0.00077 0.00578 0.00424 0.00991 1.90776 A4 1.92379 0.00061 0.00485 0.00163 0.00633 1.93012 A5 1.91064 0.00053 0.00415 0.00151 0.00553 1.91617 A6 2.15028 -0.00167 -0.02038 -0.00549 -0.02587 2.12441 A7 2.15292 -0.00159 -0.02059 -0.00471 -0.02530 2.12763 A8 1.90127 0.00078 0.00584 0.00432 0.01005 1.91132 A9 1.91670 0.00051 0.00422 0.00119 0.00527 1.92197 A10 1.90071 0.00082 0.00627 0.00442 0.01057 1.91128 A11 1.91485 0.00059 0.00495 0.00150 0.00631 1.92116 A12 1.59575 -0.00085 0.00841 -0.00720 0.00113 1.59688 A13 1.60878 0.00178 -0.00887 0.01685 0.00808 1.61686 A14 1.48573 -0.00008 -0.00794 -0.00256 -0.01044 1.47530 D1 0.00033 -0.00003 -0.00028 -0.00023 -0.00051 -0.00018 D2 1.95443 0.00044 0.00893 -0.00039 0.00867 1.96310 D3 -1.93830 -0.00040 -0.00849 0.00014 -0.00847 -1.94676 D4 -0.00031 0.00003 0.00026 0.00022 0.00048 0.00017 D5 -1.93886 -0.00068 -0.01045 -0.00258 -0.01313 -1.95199 D6 1.92661 0.00061 0.01014 0.00226 0.01248 1.93910 D7 1.94637 0.00038 0.00868 -0.00053 0.00827 1.95465 D8 -1.94496 -0.00041 -0.00895 0.00063 -0.00844 -1.95340 D9 -0.00033 0.00003 0.00028 0.00023 0.00051 0.00018 D10 -1.93236 -0.00061 -0.01035 -0.00221 -0.01264 -1.94500 D11 1.93207 0.00061 0.01036 0.00195 0.01240 1.94447 D12 0.00031 -0.00003 -0.00026 -0.00022 -0.00048 -0.00017 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.029849 0.001800 NO RMS Displacement 0.015896 0.001200 NO Predicted change in Energy=-2.131371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.052030 2.242480 -0.001059 2 13 0 0.307794 -0.118789 0.004864 3 17 0 0.985449 -0.872884 1.835600 4 17 0 0.993487 -0.871692 -1.823317 5 17 0 -1.998990 -0.065534 -0.000249 6 35 0 0.429637 2.357557 0.004843 7 35 0 -2.883532 2.996990 -1.980896 8 17 0 -2.797419 2.918490 1.835279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338323 0.000000 3 Cl 4.722826 2.092718 0.000000 4 Cl 4.721638 2.092674 3.658926 0.000000 5 Cl 2.308624 2.307405 3.595696 3.595607 0.000000 6 Br 2.484341 2.479342 3.754510 3.753418 3.430689 7 Br 2.276057 4.882201 6.671624 5.479306 3.752923 8 Cl 2.093975 4.713579 5.355801 6.490129 3.593195 6 7 8 6 Br 0.000000 7 Br 3.915242 0.000000 8 Cl 3.752203 3.817954 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 1.269877 0.524292 -0.192959 2 13 0 -1.979251 -0.240716 -0.241250 3 17 0 -3.383267 1.301284 -0.415730 4 17 0 -2.547677 -2.254221 -0.196844 5 17 0 -0.311407 0.054723 -1.808135 6 35 0 -0.409223 0.241475 1.616071 7 35 0 2.817200 -1.143159 -0.116588 8 17 0 1.827213 2.537770 -0.334420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533248 0.2701202 0.2390285 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9737066849 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001055 0.000103 0.002266 Ang= 0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107953 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 -0.000515568 -0.000646934 -0.000199811 2 13 -0.000761330 -0.000554271 0.000000356 3 17 0.000084612 -0.000089536 0.000075816 4 17 0.000079490 -0.000096130 -0.000073725 5 17 0.001428411 0.001323324 0.000017478 6 35 -0.000146909 -0.000088291 0.000008056 7 35 -0.000051748 0.000051887 0.000122262 8 17 -0.000116959 0.000099951 0.000049568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428411 RMS 0.000479616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160452 RMS 0.000396447 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.53D-04 DEPred=-2.13D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 2.1523D+00 2.2140D-01 Trust test= 1.19D+00 RLast= 7.38D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04369 0.06160 0.10017 0.10753 0.10865 Eigenvalues --- 0.16328 0.17088 0.17098 0.18591 0.18643 Eigenvalues --- 0.18655 0.18688 0.19246 0.20161 0.20565 Eigenvalues --- 0.29139 1.25723 2.70923 RFO step: Lambda=-2.98586454D-05 EMin= 4.36851639D-02 Quartic linear search produced a step of 0.23846. Iteration 1 RMS(Cart)= 0.00542469 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36267 -0.00082 -0.00809 -0.00439 -0.01247 4.35019 R2 4.69472 0.00017 0.00199 0.00074 0.00272 4.69744 R3 4.30112 -0.00007 0.00004 0.00029 0.00033 4.30146 R4 3.95704 0.00012 -0.00037 0.00107 0.00070 3.95773 R5 3.95466 0.00013 -0.00033 0.00104 0.00071 3.95537 R6 3.95458 0.00013 -0.00037 0.00106 0.00069 3.95527 R7 4.36036 -0.00092 -0.00809 -0.00441 -0.01250 4.34787 R8 4.68528 0.00023 0.00211 0.00082 0.00293 4.68820 A1 1.59416 -0.00087 0.00029 -0.00597 -0.00568 1.58847 A2 1.91783 0.00027 0.00265 0.00022 0.00286 1.92069 A3 1.90776 0.00021 0.00236 -0.00007 0.00229 1.91005 A4 1.93012 0.00025 0.00151 0.00004 0.00154 1.93167 A5 1.91617 0.00023 0.00132 0.00002 0.00134 1.91751 A6 2.12441 -0.00025 -0.00617 0.00325 -0.00292 2.12149 A7 2.12763 -0.00015 -0.00603 0.00376 -0.00228 2.12535 A8 1.91132 0.00021 0.00240 -0.00004 0.00235 1.91367 A9 1.92197 0.00020 0.00126 -0.00009 0.00116 1.92313 A10 1.91128 0.00021 0.00252 -0.00014 0.00237 1.91365 A11 1.92116 0.00022 0.00150 -0.00016 0.00134 1.92250 A12 1.59688 -0.00086 0.00027 -0.00600 -0.00573 1.59114 A13 1.61686 0.00116 0.00193 0.00755 0.00951 1.62636 A14 1.47530 0.00056 -0.00249 0.00442 0.00191 1.47721 D1 -0.00018 -0.00001 -0.00012 0.00000 -0.00013 -0.00031 D2 1.96310 -0.00003 0.00207 -0.00232 -0.00025 1.96285 D3 -1.94676 0.00005 -0.00202 0.00229 0.00027 -1.94650 D4 0.00017 0.00001 0.00011 0.00000 0.00012 0.00029 D5 -1.95199 0.00003 -0.00313 0.00224 -0.00090 -1.95289 D6 1.93910 -0.00007 0.00298 -0.00243 0.00055 1.93965 D7 1.95465 -0.00008 0.00197 -0.00246 -0.00049 1.95416 D8 -1.95340 0.00008 -0.00201 0.00255 0.00054 -1.95286 D9 0.00018 0.00001 0.00012 0.00000 0.00013 0.00031 D10 -1.94500 0.00008 -0.00301 0.00248 -0.00054 -1.94553 D11 1.94447 -0.00009 0.00296 -0.00260 0.00036 1.94483 D12 -0.00017 -0.00001 -0.00011 0.00000 -0.00012 -0.00029 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.015258 0.001800 NO RMS Displacement 0.005417 0.001200 NO Predicted change in Energy=-2.510852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.054724 2.243440 -0.001351 2 13 0 0.308979 -0.121754 0.004899 3 17 0 0.987830 -0.877604 1.834896 4 17 0 0.995920 -0.876792 -1.822353 5 17 0 -1.990916 -0.057699 -0.000214 6 35 0 0.428487 2.356256 0.004857 7 35 0 -2.888690 2.999933 -1.979597 8 17 0 -2.802490 2.920840 1.833927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343840 0.000000 3 Cl 4.729678 2.093093 0.000000 4 Cl 4.728459 2.093041 3.657258 0.000000 5 Cl 2.302024 2.300792 3.593439 3.593368 0.000000 6 Br 2.485779 2.480890 3.757627 3.756764 3.417706 7 Br 2.276233 4.889605 6.679301 5.490348 3.751409 8 Cl 2.094343 4.720589 5.366070 6.497562 3.590881 6 7 8 6 Br 0.000000 7 Br 3.918678 0.000000 8 Cl 3.755458 3.815318 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 1.272555 0.522718 -0.193759 2 13 0 -1.982939 -0.239296 -0.242364 3 17 0 -3.386924 1.303187 -0.417325 4 17 0 -2.556336 -2.251789 -0.198682 5 17 0 -0.312292 0.055401 -1.796628 6 35 0 -0.409668 0.241613 1.614612 7 35 0 2.820554 -1.144359 -0.117665 8 17 0 1.835197 2.535062 -0.335808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546622 0.2695618 0.2384621 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 791.0652463314 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-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 -0.000034 -0.000003 0.000487 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110568 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 -0.000126992 0.000274349 -0.000124636 2 13 0.000178276 -0.000168690 0.000008979 3 17 0.000003862 -0.000031858 -0.000005669 4 17 -0.000001754 -0.000034871 0.000004843 5 17 -0.000001663 -0.000095953 0.000004494 6 35 0.000008248 0.000058825 -0.000000231 7 35 -0.000007175 -0.000017253 0.000127215 8 17 -0.000052803 0.000015451 -0.000014995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274349 RMS 0.000091764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188093 RMS 0.000090394 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.61D-05 DEPred=-2.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.1523D+00 6.9478D-02 Trust test= 1.04D+00 RLast= 2.32D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04770 0.05936 0.10177 0.10410 0.10776 Eigenvalues --- 0.16355 0.17088 0.17098 0.18486 0.18556 Eigenvalues --- 0.18618 0.18647 0.19133 0.20187 0.20582 Eigenvalues --- 0.28260 1.25752 2.71061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-6.01730540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05238 -0.05238 Iteration 1 RMS(Cart)= 0.00097296 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35019 0.00019 -0.00065 0.00098 0.00032 4.35052 R2 4.69744 0.00009 0.00014 0.00182 0.00196 4.69940 R3 4.30146 -0.00011 0.00002 -0.00106 -0.00104 4.30041 R4 3.95773 0.00001 0.00004 -0.00009 -0.00006 3.95768 R5 3.95537 0.00001 0.00004 -0.00014 -0.00010 3.95527 R6 3.95527 0.00001 0.00004 -0.00013 -0.00009 3.95518 R7 4.34787 0.00010 -0.00065 0.00094 0.00029 4.34816 R8 4.68820 0.00014 0.00015 0.00185 0.00201 4.69021 A1 1.58847 -0.00018 -0.00030 -0.00057 -0.00087 1.58761 A2 1.92069 0.00005 0.00015 -0.00002 0.00013 1.92082 A3 1.91005 0.00003 0.00012 -0.00017 -0.00005 1.91000 A4 1.93167 0.00010 0.00008 0.00028 0.00036 1.93202 A5 1.91751 0.00010 0.00007 0.00025 0.00032 1.91782 A6 2.12149 -0.00011 -0.00015 0.00006 -0.00009 2.12140 A7 2.12535 -0.00005 -0.00012 0.00034 0.00022 2.12557 A8 1.91367 0.00002 0.00012 -0.00016 -0.00004 1.91364 A9 1.92313 0.00008 0.00006 0.00018 0.00024 1.92337 A10 1.91365 0.00001 0.00012 -0.00022 -0.00010 1.91356 A11 1.92250 0.00008 0.00007 0.00017 0.00025 1.92274 A12 1.59114 -0.00018 -0.00030 -0.00057 -0.00087 1.59027 A13 1.62636 0.00019 0.00050 0.00078 0.00128 1.62764 A14 1.47721 0.00018 0.00010 0.00036 0.00046 1.47767 D1 -0.00031 0.00000 -0.00001 0.00000 0.00000 -0.00031 D2 1.96285 0.00005 -0.00001 0.00007 0.00006 1.96291 D3 -1.94650 -0.00004 0.00001 -0.00001 0.00000 -1.94650 D4 0.00029 0.00000 0.00001 0.00000 0.00000 0.00029 D5 -1.95289 0.00000 -0.00005 0.00021 0.00017 -1.95273 D6 1.93965 -0.00003 0.00003 -0.00037 -0.00034 1.93931 D7 1.95416 0.00002 -0.00003 -0.00007 -0.00009 1.95407 D8 -1.95286 -0.00002 0.00003 0.00007 0.00010 -1.95276 D9 0.00031 0.00000 0.00001 0.00000 0.00000 0.00031 D10 -1.94553 0.00003 -0.00003 0.00038 0.00035 -1.94518 D11 1.94483 -0.00004 0.00002 -0.00043 -0.00042 1.94441 D12 -0.00029 0.00000 -0.00001 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-7.291389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.055379 2.244321 -0.001500 2 13 0 0.309909 -0.122485 0.004904 3 17 0 0.988127 -0.878534 1.834993 4 17 0 0.996221 -0.877844 -1.822395 5 17 0 -1.990097 -0.056948 -0.000282 6 35 0 0.428894 2.356612 0.004789 7 35 0 -2.889646 3.000295 -1.979181 8 17 0 -2.803632 2.921200 1.833738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346102 0.000000 3 Cl 4.731580 2.093040 0.000000 4 Cl 4.730310 2.092991 3.657397 0.000000 5 Cl 2.302195 2.300945 3.593474 3.593336 0.000000 6 Br 2.486817 2.481951 3.758797 3.757947 3.417136 7 Br 2.275680 4.891370 6.680596 5.492223 3.751262 8 Cl 2.094313 4.722583 5.367999 6.499148 3.590938 6 7 8 6 Br 0.000000 7 Br 3.919588 0.000000 8 Cl 3.756732 3.814709 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 1.273713 0.522382 -0.193570 2 13 0 -1.984235 -0.239059 -0.242304 3 17 0 -3.387470 1.303947 -0.418024 4 17 0 -2.557978 -2.251413 -0.199158 5 17 0 -0.312355 0.055275 -1.795538 6 35 0 -0.409782 0.241744 1.615115 7 35 0 2.820962 -1.144656 -0.117904 8 17 0 1.836951 2.534469 -0.336458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546707 0.2694050 0.2383488 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9633227846 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-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 0.000022 0.000006 0.000121 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110662 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 0.000061168 0.000174603 -0.000014442 2 13 0.000105743 -0.000006969 0.000008398 3 17 0.000014876 -0.000027299 -0.000004046 4 17 0.000010232 -0.000029930 0.000003118 5 17 -0.000029304 -0.000124034 0.000004397 6 35 -0.000078214 -0.000035161 0.000000502 7 35 -0.000043959 0.000028515 0.000010376 8 17 -0.000040542 0.000020275 -0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174603 RMS 0.000056393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167658 RMS 0.000056415 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -9.49D-07 DEPred=-7.29D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.67D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05730 0.06359 0.09872 0.10629 0.10850 Eigenvalues --- 0.14091 0.16419 0.17088 0.17101 0.18550 Eigenvalues --- 0.18613 0.18650 0.19040 0.20194 0.20435 Eigenvalues --- 0.21812 1.25703 2.70829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.82698520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41567 -0.40866 -0.00701 Iteration 1 RMS(Cart)= 0.00102968 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35052 0.00017 0.00005 0.00067 0.00072 4.35124 R2 4.69940 -0.00003 0.00083 -0.00076 0.00008 4.69948 R3 4.30041 0.00002 -0.00043 0.00037 -0.00007 4.30035 R4 3.95768 0.00001 -0.00002 0.00005 0.00003 3.95771 R5 3.95527 0.00001 -0.00004 0.00002 -0.00002 3.95526 R6 3.95518 0.00001 -0.00003 0.00003 -0.00001 3.95517 R7 4.34816 0.00008 0.00003 0.00063 0.00066 4.34881 R8 4.69021 0.00002 0.00085 -0.00072 0.00013 4.69034 A1 1.58761 -0.00010 -0.00040 -0.00046 -0.00086 1.58675 A2 1.92082 0.00005 0.00007 0.00023 0.00030 1.92112 A3 1.91000 0.00002 0.00000 0.00005 0.00005 1.91005 A4 1.93202 0.00007 0.00016 0.00047 0.00063 1.93265 A5 1.91782 0.00006 0.00014 0.00038 0.00052 1.91834 A6 2.12140 -0.00009 -0.00006 -0.00062 -0.00067 2.12073 A7 2.12557 -0.00005 0.00008 -0.00036 -0.00029 2.12529 A8 1.91364 0.00002 0.00000 0.00009 0.00009 1.91372 A9 1.92337 0.00005 0.00011 0.00033 0.00044 1.92380 A10 1.91356 0.00002 -0.00002 0.00004 0.00002 1.91357 A11 1.92274 0.00005 0.00011 0.00035 0.00046 1.92320 A12 1.59027 -0.00009 -0.00040 -0.00046 -0.00086 1.58941 A13 1.62764 0.00008 0.00060 0.00019 0.00079 1.62843 A14 1.47767 0.00012 0.00021 0.00072 0.00093 1.47860 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 1.96291 0.00004 0.00002 0.00036 0.00038 1.96329 D3 -1.94650 -0.00003 0.00000 -0.00024 -0.00024 -1.94674 D4 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D5 -1.95273 -0.00002 0.00006 -0.00014 -0.00008 -1.95280 D6 1.93931 -0.00001 -0.00014 -0.00006 -0.00020 1.93911 D7 1.95407 0.00002 -0.00004 0.00019 0.00015 1.95422 D8 -1.95276 -0.00002 0.00004 -0.00020 -0.00016 -1.95292 D9 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D10 -1.94518 0.00000 0.00014 0.00003 0.00018 -1.94500 D11 1.94441 -0.00001 -0.00017 -0.00009 -0.00026 1.94415 D12 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-3.861031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.055710 2.245111 -0.001628 2 13 0 0.310816 -0.122970 0.004952 3 17 0 0.988835 -0.879471 1.834918 4 17 0 0.996913 -0.878949 -1.822166 5 17 0 -1.989511 -0.056512 -0.000317 6 35 0 0.428655 2.356253 0.004752 7 35 0 -2.890873 3.001297 -1.978810 8 17 0 -2.804729 2.921858 1.833364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347879 0.000000 3 Cl 4.733410 2.093031 0.000000 4 Cl 4.732084 2.092987 3.657093 0.000000 5 Cl 2.302574 2.301293 3.593869 3.593643 0.000000 6 Br 2.486858 2.482022 3.759418 3.758601 3.415990 7 Br 2.275646 4.893585 6.682591 5.495064 3.751944 8 Cl 2.094329 4.724478 5.370403 6.500886 3.591330 6 7 8 6 Br 0.000000 7 Br 3.920442 0.000000 8 Cl 3.757460 3.813975 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 1.274498 0.522022 -0.193144 2 13 0 -1.985439 -0.238722 -0.241945 3 17 0 -3.388364 1.304504 -0.418102 4 17 0 -2.560062 -2.250834 -0.199425 5 17 0 -0.312613 0.055293 -1.794736 6 35 0 -0.409932 0.241694 1.614776 7 35 0 2.821930 -1.144823 -0.117999 8 17 0 1.838822 2.533779 -0.336622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548737 0.2692228 0.2382022 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8578817074 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000000 0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110712 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000070344 0.000088129 0.000002879 2 13 0.000013543 0.000010385 0.000006835 3 17 0.000015003 -0.000011503 -0.000003028 4 17 0.000011652 -0.000013448 0.000002473 5 17 -0.000028834 -0.000115389 0.000001050 6 35 -0.000039631 0.000004304 -0.000001515 7 35 -0.000024632 0.000022499 -0.000003063 8 17 -0.000017445 0.000015024 -0.000005631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115389 RMS 0.000036040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116188 RMS 0.000027264 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -4.99D-07 DEPred=-3.86D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.46D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05178 0.06104 0.07935 0.10797 0.11192 Eigenvalues --- 0.12105 0.16477 0.17088 0.17101 0.18553 Eigenvalues --- 0.18607 0.18667 0.19051 0.20106 0.20266 Eigenvalues --- 0.21048 1.25668 2.70486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-7.27444969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66815 -0.84271 0.13915 0.03541 Iteration 1 RMS(Cart)= 0.00060317 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35124 0.00012 0.00086 -0.00001 0.00085 4.35209 R2 4.69948 -0.00003 -0.00039 0.00012 -0.00026 4.69922 R3 4.30035 0.00002 0.00013 -0.00002 0.00011 4.30045 R4 3.95771 0.00001 0.00001 0.00002 0.00003 3.95774 R5 3.95526 0.00001 -0.00002 0.00003 0.00002 3.95527 R6 3.95517 0.00001 -0.00001 0.00003 0.00002 3.95519 R7 4.34881 0.00003 0.00083 -0.00004 0.00079 4.34960 R8 4.69034 0.00001 -0.00036 0.00017 -0.00020 4.69014 A1 1.58675 -0.00001 -0.00022 0.00010 -0.00012 1.58663 A2 1.92112 0.00003 0.00008 0.00018 0.00026 1.92138 A3 1.91005 0.00001 -0.00004 0.00012 0.00009 1.91013 A4 1.93265 0.00002 0.00030 0.00009 0.00039 1.93304 A5 1.91834 0.00002 0.00025 0.00007 0.00031 1.91866 A6 2.12073 -0.00005 -0.00033 -0.00041 -0.00074 2.11998 A7 2.12529 -0.00003 -0.00015 -0.00034 -0.00049 2.12479 A8 1.91372 0.00002 -0.00002 0.00016 0.00014 1.91386 A9 1.92380 0.00001 0.00021 0.00004 0.00025 1.92406 A10 1.91357 0.00001 -0.00006 0.00013 0.00007 1.91365 A11 1.92320 0.00001 0.00022 0.00005 0.00026 1.92346 A12 1.58941 -0.00001 -0.00022 0.00010 -0.00012 1.58929 A13 1.62843 -0.00001 -0.00003 -0.00007 -0.00010 1.62833 A14 1.47860 0.00003 0.00047 -0.00013 0.00034 1.47894 D1 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D2 1.96329 0.00002 0.00025 0.00017 0.00043 1.96371 D3 -1.94674 -0.00001 -0.00017 -0.00012 -0.00029 -1.94703 D4 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D5 -1.95280 -0.00003 -0.00005 -0.00026 -0.00031 -1.95311 D6 1.93911 0.00001 -0.00009 0.00018 0.00008 1.93919 D7 1.95422 0.00001 0.00013 0.00010 0.00024 1.95445 D8 -1.95292 -0.00001 -0.00014 -0.00012 -0.00026 -1.95317 D9 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D10 -1.94500 -0.00002 0.00008 -0.00021 -0.00013 -1.94513 D11 1.94415 0.00001 -0.00011 0.00020 0.00008 1.94424 D12 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.195063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.3026 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.4869 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2756 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 2.093 -DE/DX = 0.0 ! ! R6 R(2,4) 2.093 -DE/DX = 0.0 ! ! R7 R(2,5) 2.3013 -DE/DX = 0.0 ! ! R8 R(2,6) 2.482 -DE/DX = 0.0 ! ! A1 A(5,1,6) 90.914 -DE/DX = 0.0 ! ! A2 A(5,1,7) 110.0722 -DE/DX = 0.0 ! ! A3 A(5,1,8) 109.4378 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.7328 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.913 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5086 -DE/DX = -0.0001 ! ! A7 A(3,2,4) 121.77 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.6482 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.2258 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.6396 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.1913 -DE/DX = 0.0 ! ! A12 A(5,2,6) 91.0664 -DE/DX = 0.0 ! ! A13 A(1,5,2) 93.3024 -DE/DX = 0.0 ! ! A14 A(1,6,2) 84.7173 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) -0.018 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) 112.488 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.5398 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) 0.0167 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) -111.8873 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.1028 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.9685 -DE/DX = 0.0 ! ! D8 D(4,2,5,1) -111.8939 -DE/DX = 0.0 ! ! D9 D(6,2,5,1) 0.0181 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.4404 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 111.3919 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) -0.0168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.055710 2.245111 -0.001628 2 13 0 0.310816 -0.122970 0.004952 3 17 0 0.988835 -0.879471 1.834918 4 17 0 0.996913 -0.878949 -1.822166 5 17 0 -1.989511 -0.056512 -0.000317 6 35 0 0.428655 2.356253 0.004752 7 35 0 -2.890873 3.001297 -1.978810 8 17 0 -2.804729 2.921858 1.833364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347879 0.000000 3 Cl 4.733410 2.093031 0.000000 4 Cl 4.732084 2.092987 3.657093 0.000000 5 Cl 2.302574 2.301293 3.593869 3.593643 0.000000 6 Br 2.486858 2.482022 3.759418 3.758601 3.415990 7 Br 2.275646 4.893585 6.682591 5.495064 3.751944 8 Cl 2.094329 4.724478 5.370403 6.500886 3.591330 6 7 8 6 Br 0.000000 7 Br 3.920442 0.000000 8 Cl 3.757460 3.813975 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 1.274498 0.522022 -0.193144 2 13 0 -1.985439 -0.238722 -0.241945 3 17 0 -3.388364 1.304504 -0.418102 4 17 0 -2.560062 -2.250834 -0.199425 5 17 0 -0.312613 0.055293 -1.794736 6 35 0 -0.409932 0.241694 1.614776 7 35 0 2.821930 -1.144823 -0.117999 8 17 0 1.838822 2.533779 -0.336622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548737 0.2692228 0.2382022 ********************************************************************** 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 -- -101.59196-101.53748-101.53708-101.53701 -56.16137 Alpha occ. eigenvalues -- -56.16108 -9.52764 -9.47125 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23089 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22599 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22560 -7.22554 -4.25040 -4.24905 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80323 -2.80233 -2.80174 -2.80028 Alpha occ. eigenvalues -- -0.90107 -0.84316 -0.83837 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77973 -0.50592 -0.49658 -0.44595 -0.43210 Alpha occ. eigenvalues -- -0.42674 -0.40573 -0.39827 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36603 -0.35884 -0.35620 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31885 Alpha virt. eigenvalues -- -0.06708 -0.05430 -0.03098 0.01309 0.01837 Alpha virt. eigenvalues -- 0.02907 0.02977 0.04928 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15641 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20600 0.29661 0.32481 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33704 0.34490 0.36734 0.39393 0.39700 Alpha virt. eigenvalues -- 0.43025 0.43556 0.44023 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51699 0.53547 0.53896 Alpha virt. eigenvalues -- 0.56055 0.57059 0.58869 0.59651 0.60952 Alpha virt. eigenvalues -- 0.61454 0.62796 0.64018 0.64567 0.65282 Alpha virt. eigenvalues -- 0.66669 0.68799 0.74486 0.81035 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87230 0.91800 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96250 0.97547 1.00922 1.05260 1.09490 Alpha virt. eigenvalues -- 1.23101 1.24793 1.27587 19.27206 19.58423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308485 -0.041137 -0.004083 -0.004021 0.191638 0.216660 2 Al -0.041137 11.287515 0.418355 0.417695 0.196466 0.220432 3 Cl -0.004083 0.418355 16.823093 -0.017267 -0.018364 -0.017792 4 Cl -0.004021 0.417695 -0.017267 16.822997 -0.018462 -0.017909 5 Cl 0.191638 0.196466 -0.018364 -0.018462 16.896578 -0.048814 6 Br 0.216660 0.220432 -0.017792 -0.017909 -0.048814 6.802770 7 Br 0.443708 -0.002372 -0.000002 0.000020 -0.018371 -0.017958 8 Cl 0.413475 -0.004829 0.000043 -0.000002 -0.018510 -0.017848 7 8 1 Al 0.443708 0.413475 2 Al -0.002372 -0.004829 3 Cl -0.000002 0.000043 4 Cl 0.000020 -0.000002 5 Cl -0.018371 -0.018510 6 Br -0.017958 -0.017848 7 Br 6.761915 -0.017187 8 Cl -0.017187 16.829520 Mulliken charges: 1 1 Al 0.475275 2 Al 0.507876 3 Cl -0.183982 4 Cl -0.183051 5 Cl -0.162161 6 Br -0.119542 7 Br -0.149753 8 Cl -0.184661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475275 2 Al 0.507876 3 Cl -0.183982 4 Cl -0.183051 5 Cl -0.162161 6 Br -0.119542 7 Br -0.149753 8 Cl -0.184661 Electronic spatial extent (au): = 3151.8946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1138 Y= 0.0660 Z= -0.0448 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2134 YY= -114.3353 ZZ= -103.5569 XY= -0.2081 XZ= -0.3065 YZ= 0.5642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8449 YY= -2.9668 ZZ= 7.8117 XY= -0.2081 XZ= -0.3065 YZ= 0.5642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3632 YYY= -34.6265 ZZZ= 48.6252 XYY= 30.2134 XXY= -11.2707 XXZ= 21.1884 XZZ= 26.3886 YZZ= -10.2242 YYZ= 19.2179 XYZ= 0.1729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.8590 YYYY= -1301.1269 ZZZZ= -635.6970 XXXY= -117.5122 XXXZ= -41.7913 YYYX= -138.8185 YYYZ= 17.5463 ZZZX= -32.4533 ZZZY= 18.7471 XXYY= -733.7967 XXZZ= -583.2355 YYZZ= -327.4698 XXYZ= 8.2281 YYXZ= -10.7766 ZZXY= -33.8484 N-N= 7.908578817074D+02 E-N=-7.165771151957D+03 KE= 2.329887549433D+03 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\05-Mar-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=gri d=ultrafine\\LL_isomer_6_OPT\\0,1\Al,-2.0557100577,2.2451106666,-0.001 6281597\Al,0.3108162759,-0.1229700971,0.0049517352\Cl,0.988834788,-0.8 794710178,1.8349181554\Cl,0.9969134304,-0.8789486464,-1.8221663796\Cl, -1.9895112573,-0.0565116126,-0.0003173773\Br,0.4286548143,2.3562532227 ,0.0047520985\Br,-2.8908730786,3.0012974578,-1.9788100645\Cl,-2.804729 0649,2.9218578668,1.8333641921\\Version=ES64L-G09RevD.01\State=1-A\HF= -2352.4111071\RMSD=9.452e-09\RMSF=3.604e-05\Dipole=0.0161666,-0.037399 5,0.036461\Quadrupole=1.1003238,1.1357785,-2.2361023,4.7174827,-0.1339 88,0.1188042\PG=C01 [X(Al2Br2Cl4)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 15 minutes 30.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 10:55:42 2015.