Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106825/Gau-30373.inp" -scrdir="/home/scan-user-1/run/106825/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30374. 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 4-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8991674.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_3_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.56952 2.89854 -0.00027 Al 0.97377 1.35535 0. Cl 0.97371 2.89854 0. Cl -1.483 3.81168 -1.83039 Cl -1.48421 3.81321 1.82848 Cl 1.88774 0.44157 -1.82955 Br -0.56948 1.35535 0. Br 1.94887 0.37988 1.95185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.0758 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0918 estimate D2E/DX2 ! ! A3 A(3,1,7) 89.9985 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5139 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.067 estimate D2E/DX2 ! ! A6 A(5,1,7) 114.0921 estimate D2E/DX2 ! ! A7 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A8 A(3,2,7) 89.9977 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0896 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0807 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5156 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0787 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,7,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -116.5189 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5706 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,7,2) -0.01 estimate D2E/DX2 ! ! D5 D(4,1,7,2) 116.5268 estimate D2E/DX2 ! ! D6 D(5,1,7,2) -116.5703 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 116.5339 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -0.01 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.5547 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 0.01 estimate D2E/DX2 ! ! D11 D(6,2,7,1) -116.53 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 116.5645 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.569519 2.898540 -0.000270 2 13 0 0.973771 1.355353 0.000000 3 17 0 0.973710 2.898543 0.000000 4 17 0 -1.482998 3.811676 -1.830390 5 17 0 -1.484207 3.813214 1.828478 6 17 0 1.887742 0.441574 -1.829554 7 35 0 -0.569476 1.355353 0.000000 8 35 0 1.948869 0.379878 1.951854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543229 1.543190 0.000000 4 Cl 2.240000 3.926775 3.196804 0.000000 5 Cl 2.240000 3.927603 3.197078 3.658868 0.000000 6 Cl 3.926969 2.240000 3.196782 4.766495 6.009924 7 Br 1.543187 1.543247 2.182397 3.196619 3.197052 8 Br 4.061616 2.390000 3.332318 6.153073 4.856853 6 7 8 6 Cl 0.000000 7 Br 3.196901 0.000000 8 Br 3.782405 3.332168 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 1.371268 -0.218313 -0.135757 2 13 0 -0.699938 0.469353 -0.116015 3 17 0 0.320878 0.112393 -1.216900 4 17 0 3.173555 1.111259 -0.175723 5 17 0 2.022688 -2.361435 -0.119026 6 17 0 -1.350025 2.612879 -0.132894 7 35 0 0.350381 0.138386 0.965143 8 35 0 -2.623750 -0.948105 -0.072849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376415 0.3863903 0.2911516 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2404294948 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= 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) = -2350.78179237 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 -- -101.62396-101.52295-101.52268-101.52243 -56.15864 Alpha occ. eigenvalues -- -56.15612 -9.61435 -9.45501 -9.45474 -9.45451 Alpha occ. eigenvalues -- -7.36761 -7.36753 -7.36121 -7.21465 -7.21438 Alpha occ. eigenvalues -- -7.21414 -7.21013 -7.21005 -7.20986 -7.20979 Alpha occ. eigenvalues -- -7.20963 -7.20956 -4.33243 -4.33103 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88516 -2.88079 -2.86264 -2.86178 Alpha occ. eigenvalues -- -1.19638 -1.00058 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76639 -0.66721 -0.66400 -0.64842 -0.59574 Alpha occ. eigenvalues -- -0.50953 -0.43300 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33500 -0.33334 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31015 -0.30519 Alpha virt. eigenvalues -- -0.05857 -0.00547 -0.00118 0.01076 0.01915 Alpha virt. eigenvalues -- 0.03109 0.04855 0.04996 0.07311 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13910 0.14838 0.18003 0.18337 Alpha virt. eigenvalues -- 0.20013 0.24396 0.25166 0.26413 0.28594 Alpha virt. eigenvalues -- 0.29630 0.31620 0.36331 0.36707 0.39712 Alpha virt. eigenvalues -- 0.40697 0.42213 0.43972 0.45408 0.47632 Alpha virt. eigenvalues -- 0.51691 0.52427 0.53172 0.54318 0.56667 Alpha virt. eigenvalues -- 0.58244 0.60168 0.60379 0.61173 0.63759 Alpha virt. eigenvalues -- 0.66224 0.67342 0.68180 0.69130 0.80041 Alpha virt. eigenvalues -- 0.81560 0.82995 0.86386 0.86927 0.87014 Alpha virt. eigenvalues -- 0.87463 0.87680 0.87981 0.89547 0.91557 Alpha virt. eigenvalues -- 0.92953 0.93351 0.94838 1.00262 1.02470 Alpha virt. eigenvalues -- 1.04055 1.08928 1.12099 1.20598 1.23996 Alpha virt. eigenvalues -- 1.41925 1.50484 1.62178 19.38198 20.43233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.845270 -0.686269 0.329146 0.391661 0.387390 -0.017623 2 Al -0.686269 12.914723 0.301049 -0.016302 -0.013211 0.386488 3 Cl 0.329146 0.301049 15.915134 -0.025463 -0.025099 -0.025568 4 Cl 0.391661 -0.016302 -0.025463 16.964129 -0.021373 -0.000070 5 Cl 0.387390 -0.013211 -0.025099 -0.021373 16.963332 -0.000068 6 Cl -0.017623 0.386488 -0.025568 -0.000070 -0.000068 16.970039 7 Br 0.378378 0.382415 -0.294481 -0.033845 -0.032782 -0.032734 8 Br -0.012794 0.436575 -0.023796 -0.000067 -0.000135 -0.022171 7 8 1 Al 0.378378 -0.012794 2 Al 0.382415 0.436575 3 Cl -0.294481 -0.023796 4 Cl -0.033845 -0.000067 5 Cl -0.032782 -0.000135 6 Cl -0.032734 -0.022171 7 Br 5.214821 -0.033296 8 Br -0.033296 6.860643 Mulliken charges: 1 1 Al -0.615158 2 Al -0.705469 3 Cl 0.849079 4 Cl -0.258670 5 Cl -0.258054 6 Cl -0.258293 7 Br 1.451526 8 Br -0.204960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.615158 2 Al -0.705469 3 Cl 0.849079 4 Cl -0.258670 5 Cl -0.258054 6 Cl -0.258293 7 Br 1.451526 8 Br -0.204960 Electronic spatial extent (au): = 2496.0168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0916 Y= 0.0370 Z= 0.0430 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5612 YY= -117.6028 ZZ= -95.0008 XY= 2.7086 XZ= 0.3566 YZ= 0.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8396 YY= -4.8812 ZZ= 17.7208 XY= 2.7086 XZ= 0.3566 YZ= 0.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.0876 YYY= -31.9940 ZZZ= 27.9782 XYY= -28.8502 XXY= -9.7586 XXZ= 14.0903 XZZ= -21.9176 YZZ= -7.8748 YYZ= 13.0215 XYZ= -0.1202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.5827 YYYY= -1355.9106 ZZZZ= -295.2031 XXXY= 86.9824 XXXZ= 23.3937 YYYX= 124.8667 YYYZ= 8.0369 ZZZX= 17.3289 ZZZY= 6.8878 XXYY= -627.8494 XXZZ= -420.4360 YYZZ= -270.5726 XXYZ= 2.9939 YYXZ= 6.9045 ZZXY= 28.9945 N-N= 9.302404294948D+02 E-N=-7.444050907088D+03 KE= 2.336907358446D+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 -0.722095909 1.004269025 -0.000729079 2 13 0.999958044 -0.718123209 -0.007237241 3 17 0.835585720 0.836863819 -0.000372652 4 17 0.012397828 -0.009592306 0.020769089 5 17 0.012577092 -0.009783252 -0.020889099 6 17 -0.009778916 0.012538926 0.020427891 7 35 -1.124136693 -1.123387392 -0.000457122 8 35 -0.004507165 0.007214390 -0.011511788 ------------------------------------------------------------------- Cartesian Forces: Max 1.124136693 RMS 0.538985100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028757161 RMS 0.317312639 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 0.18583 0.18655 0.18699 0.18761 Eigenvalues --- 0.19465 0.19725 0.20233 0.25000 1.16682 Eigenvalues --- 1.20883 2.55649 2.61273 RFO step: Lambda=-1.18710124D+00 EMin= 8.88201644D-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)= 0.04655971 RMS(Int)= 0.00087843 Iteration 2 RMS(Cart)= 0.00120174 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 2.91628 0.79250 0.00000 0.09027 0.08965 3.00593 R2 4.23299 -0.02593 0.00000 -0.00868 -0.00868 4.22430 R3 4.23299 -0.02618 0.00000 -0.00877 -0.00877 4.22422 R4 2.91620 1.02823 0.00000 0.18437 0.18497 3.10117 R5 2.91621 0.79352 0.00000 0.09038 0.08976 3.00597 R6 4.23299 -0.02579 0.00000 -0.00863 -0.00863 4.22435 R7 2.91631 1.02876 0.00000 0.18452 0.18511 3.10143 R8 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 A1 1.99100 -0.02348 0.00000 -0.00738 -0.00740 1.98360 A2 1.99128 -0.02337 0.00000 -0.00735 -0.00737 1.98391 A3 1.57077 0.08594 0.00000 0.02731 0.02729 1.59806 A4 1.91138 0.00386 0.00000 0.00082 0.00075 1.91213 A5 1.99084 -0.01747 0.00000 -0.00537 -0.00536 1.98548 A6 1.99128 -0.01738 0.00000 -0.00534 -0.00534 1.98595 A7 1.99101 -0.02387 0.00000 -0.00754 -0.00755 1.98345 A8 1.57076 0.08542 0.00000 0.02722 0.02721 1.59796 A9 1.99124 -0.02258 0.00000 -0.00711 -0.00713 1.98411 A10 1.99108 -0.01794 0.00000 -0.00555 -0.00554 1.98554 A11 1.91141 0.00351 0.00000 0.00071 0.00064 1.91205 A12 1.99105 -0.01640 0.00000 -0.00504 -0.00503 1.98602 A13 1.57083 -0.00493 0.00000 0.00501 0.00313 1.57396 A14 1.57082 -0.16643 0.00000 -0.05954 -0.05763 1.51320 D1 -2.03364 -0.01842 0.00000 -0.00608 -0.00603 -2.03967 D2 2.03454 0.01804 0.00000 0.00595 0.00590 2.04044 D3 0.00017 -0.00027 0.00000 -0.00009 -0.00009 0.00009 D4 -0.00017 0.00028 0.00000 0.00009 0.00009 -0.00008 D5 2.03378 0.01304 0.00000 0.00428 0.00426 2.03803 D6 -2.03454 -0.01267 0.00000 -0.00415 -0.00413 -2.03867 D7 2.03390 0.01755 0.00000 0.00580 0.00575 2.03965 D8 -0.00017 0.00027 0.00000 0.00009 0.00009 -0.00009 D9 -2.03426 -0.01905 0.00000 -0.00630 -0.00626 -2.04052 D10 0.00017 -0.00028 0.00000 -0.00009 -0.00009 0.00008 D11 -2.03383 -0.01226 0.00000 -0.00403 -0.00401 -2.03784 D12 2.03443 0.01349 0.00000 0.00444 0.00443 2.03886 Item Value Threshold Converged? Maximum Force 1.028757 0.000450 NO RMS Force 0.317313 0.000300 NO Maximum Displacement 0.140660 0.001800 NO RMS Displacement 0.046005 0.001200 NO Predicted change in Energy=-4.705404D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.596322 2.921912 -0.000560 2 13 0 0.996624 1.328462 0.000117 3 17 0 0.994346 2.919152 0.000231 4 17 0 -1.490596 3.848889 -1.827587 5 17 0 -1.493026 3.849889 1.824713 6 17 0 1.924139 0.433411 -1.826287 7 35 0 -0.643910 1.281534 -0.000561 8 35 0 1.986635 0.370883 1.950051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253122 0.000000 3 Cl 1.590671 1.590691 0.000000 4 Cl 2.235405 3.984885 3.221842 0.000000 5 Cl 2.235361 3.985612 3.222115 3.652300 0.000000 6 Cl 3.984801 2.235431 3.221737 4.829690 6.056331 7 Br 1.641068 1.641205 2.316393 3.262853 3.263291 8 Br 4.121201 2.387325 3.358587 6.201468 4.922117 6 7 8 6 Cl 0.000000 7 Br 3.263046 0.000000 8 Br 3.777373 3.399109 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 1.410646 -0.212946 -0.146791 2 13 0 -0.736676 0.468905 -0.121314 3 17 0 0.317883 0.109724 -1.256741 4 17 0 3.190441 1.137543 -0.221241 5 17 0 2.087399 -2.343403 -0.146332 6 17 0 -1.412417 2.599269 -0.166871 7 35 0 0.357351 0.147209 1.059013 8 35 0 -2.639574 -0.972373 -0.089427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163340 0.3720660 0.2860818 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 914.5297099226 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= 700 LenP2D= 4344. 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 0.001007 -0.000476 -0.005826 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) = -2351.24435741 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= 4344. 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 -0.584637782 0.713127680 -0.000690763 2 13 0.708474126 -0.581005065 -0.006848457 3 17 0.666571940 0.667393319 -0.000096512 4 17 0.011773096 -0.010275745 0.020332638 5 17 0.011930181 -0.010440414 -0.020418954 6 17 -0.010414302 0.011881038 0.019975224 7 35 -0.798472470 -0.797546153 -0.000886309 8 35 -0.005224788 0.006865341 -0.011366866 ------------------------------------------------------------------- Cartesian Forces: Max 0.798472470 RMS 0.400803950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730388594 RMS 0.235187527 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)= 0.05571120 RMS(Int)= 0.03929646 Iteration 2 RMS(Cart)= 0.03879503 RMS(Int)= 0.00273717 Iteration 3 RMS(Cart)= 0.00068006 RMS(Int)= 0.00271122 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00593 0.63064 0.17930 0.00000 0.17631 3.18224 R2 4.22430 -0.02559 -0.01737 0.00000 -0.01737 4.20694 R3 4.22422 -0.02579 -0.01753 0.00000 -0.01753 4.20669 R4 3.10117 0.72997 0.36994 0.00000 0.37268 3.47385 R5 3.00597 0.63150 0.17953 0.00000 0.17653 3.18250 R6 4.22435 -0.02540 -0.01727 0.00000 -0.01727 4.20708 R7 3.10143 0.73039 0.37023 0.00000 0.37298 3.47441 R8 4.51139 -0.01420 -0.01011 0.00000 -0.01011 4.50128 A1 1.98360 -0.01582 -0.01481 0.00000 -0.01486 1.96873 A2 1.98391 -0.01569 -0.01474 0.00000 -0.01480 1.96910 A3 1.59806 0.05570 0.05459 0.00000 0.05426 1.65232 A4 1.91213 0.00354 0.00151 0.00000 0.00113 1.91326 A5 1.98548 -0.01165 -0.01072 0.00000 -0.01064 1.97485 A6 1.98595 -0.01155 -0.01067 0.00000 -0.01057 1.97537 A7 1.98345 -0.01618 -0.01511 0.00000 -0.01515 1.96831 A8 1.59796 0.05529 0.05441 0.00000 0.05408 1.65205 A9 1.98411 -0.01500 -0.01426 0.00000 -0.01435 1.96976 A10 1.98554 -0.01208 -0.01108 0.00000 -0.01098 1.97457 A11 1.91205 0.00319 0.00129 0.00000 0.00091 1.91296 A12 1.98602 -0.01066 -0.01006 0.00000 -0.00999 1.97603 A13 1.57396 -0.03237 0.00626 0.00000 -0.00380 1.57017 A14 1.51320 -0.07861 -0.11526 0.00000 -0.10454 1.40865 D1 -2.03967 -0.01133 -0.01206 0.00000 -0.01175 -2.05142 D2 2.04044 0.01097 0.01180 0.00000 0.01147 2.05191 D3 0.00009 -0.00026 -0.00018 0.00000 -0.00019 -0.00011 D4 -0.00008 0.00026 0.00018 0.00000 0.00018 0.00010 D5 2.03803 0.00780 0.00851 0.00000 0.00837 2.04641 D6 -2.03867 -0.00749 -0.00826 0.00000 -0.00812 -2.04679 D7 2.03965 0.01055 0.01150 0.00000 0.01118 2.05083 D8 -0.00009 0.00026 0.00018 0.00000 0.00019 0.00011 D9 -2.04052 -0.01195 -0.01251 0.00000 -0.01220 -2.05272 D10 0.00008 -0.00026 -0.00018 0.00000 -0.00018 -0.00010 D11 -2.03784 -0.00709 -0.00801 0.00000 -0.00786 -2.04570 D12 2.03886 0.00829 0.00885 0.00000 0.00874 2.04760 Item Value Threshold Converged? Maximum Force 0.730389 0.000450 NO RMS Force 0.235188 0.000300 NO Maximum Displacement 0.281164 0.001800 NO RMS Displacement 0.088744 0.001200 NO Predicted change in Energy=-4.925291D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.642769 2.966197 -0.001132 2 13 0 1.039926 1.281875 0.000351 3 17 0 1.041198 2.965984 0.000660 4 17 0 -1.503408 3.915462 -1.821636 5 17 0 -1.507987 3.915495 1.817021 6 17 0 1.989164 0.419637 -1.819504 7 35 0 -0.792696 1.134039 -0.001822 8 35 0 2.054463 0.355442 1.946179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380841 0.000000 3 Cl 1.683968 1.684109 0.000000 4 Cl 2.226216 4.089494 3.270671 0.000000 5 Cl 2.226084 4.090000 3.270946 3.638660 0.000000 6 Cl 4.088829 2.226293 3.270400 4.941544 6.138030 7 Br 1.838282 1.838576 2.592141 3.398992 3.399460 8 Br 4.228844 2.381976 3.409791 6.287179 5.038026 6 7 8 6 Cl 0.000000 7 Br 3.398983 0.000000 8 Br 3.766797 3.536557 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 1.481012 -0.205404 -0.172780 2 13 0 -0.802497 0.467392 -0.136216 3 17 0 0.311071 0.099670 -1.344922 4 17 0 3.221354 1.175960 -0.310926 5 17 0 2.196179 -2.313365 -0.194829 6 17 0 -1.517908 2.573284 -0.235152 7 35 0 0.372795 0.167926 1.245584 8 35 0 -2.670010 -1.011074 -0.117697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726902 0.3461594 0.2773449 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 886.9082366792 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= 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 0.002932 -0.001149 -0.009234 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) = -2351.82213093 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 -0.400157211 0.354549401 -0.000632590 2 13 0.349819313 -0.396753606 -0.006391649 3 17 0.426786292 0.427137743 0.000081144 4 17 0.011081166 -0.011444137 0.019468643 5 17 0.011203792 -0.011549005 -0.019496758 6 17 -0.011495536 0.011138964 0.019105618 7 35 -0.380709582 -0.379729376 -0.001011918 8 35 -0.006528234 0.006650015 -0.011122491 ------------------------------------------------------------------- Cartesian Forces: Max 0.427137743 RMS 0.225600248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408558331 RMS 0.131176074 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)= 0.06095391 RMS(Int)= 0.10390247 Iteration 2 RMS(Cart)= 0.05281602 RMS(Int)= 0.04834088 Iteration 3 RMS(Cart)= 0.04408381 RMS(Int)= 0.00641342 Iteration 4 RMS(Cart)= 0.00058166 RMS(Int)= 0.00640578 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18224 0.40795 0.29676 0.00000 0.29075 3.47299 R2 4.20694 -0.02508 -0.02923 0.00000 -0.02923 4.17771 R3 4.20669 -0.02520 -0.02951 0.00000 -0.02951 4.17718 R4 3.47385 0.35144 0.62729 0.00000 0.63236 4.10621 R5 3.18250 0.40856 0.29714 0.00000 0.29114 3.47365 R6 4.20708 -0.02483 -0.02906 0.00000 -0.02906 4.17802 R7 3.47441 0.35188 0.62779 0.00000 0.63287 4.10728 R8 4.50128 -0.01445 -0.01701 0.00000 -0.01701 4.48427 A1 1.96873 -0.00529 -0.02502 0.00000 -0.02506 1.94367 A2 1.96910 -0.00512 -0.02492 0.00000 -0.02496 1.94414 A3 1.65232 0.01380 0.09132 0.00000 0.08986 1.74218 A4 1.91326 0.00400 0.00190 0.00000 0.00077 1.91403 A5 1.97485 -0.00364 -0.01791 0.00000 -0.01757 1.95728 A6 1.97537 -0.00350 -0.01780 0.00000 -0.01743 1.95794 A7 1.96831 -0.00558 -0.02549 0.00000 -0.02548 1.94283 A8 1.65205 0.01349 0.09103 0.00000 0.08958 1.74163 A9 1.96976 -0.00452 -0.02415 0.00000 -0.02428 1.94548 A10 1.97457 -0.00397 -0.01848 0.00000 -0.01809 1.95647 A11 1.91296 0.00364 0.00153 0.00000 0.00041 1.91336 A12 1.97603 -0.00276 -0.01681 0.00000 -0.01651 1.95953 A13 1.57017 -0.03961 -0.00639 0.00000 -0.02999 1.54018 A14 1.40865 0.01232 -0.17597 0.00000 -0.14946 1.25919 D1 -2.05142 -0.00164 -0.01977 0.00000 -0.01877 -2.07018 D2 2.05191 0.00133 0.01931 0.00000 0.01827 2.07019 D3 -0.00011 -0.00026 -0.00033 0.00000 -0.00037 -0.00048 D4 0.00010 0.00024 0.00031 0.00000 0.00032 0.00042 D5 2.04641 0.00035 0.01409 0.00000 0.01364 2.06004 D6 -2.04679 -0.00010 -0.01368 0.00000 -0.01323 -2.06002 D7 2.05083 0.00101 0.01881 0.00000 0.01778 2.06861 D8 0.00011 0.00026 0.00033 0.00000 0.00037 0.00048 D9 -2.05272 -0.00221 -0.02053 0.00000 -0.01954 -2.07226 D10 -0.00010 -0.00024 -0.00031 0.00000 -0.00032 -0.00042 D11 -2.04570 0.00026 -0.01323 0.00000 -0.01273 -2.05843 D12 2.04760 0.00086 0.01471 0.00000 0.01432 2.06192 Item Value Threshold Converged? Maximum Force 0.408558 0.000450 NO RMS Force 0.131176 0.000300 NO Maximum Displacement 0.471547 0.001800 NO RMS Displacement 0.142184 0.001200 NO Predicted change in Energy=-1.565841D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.702744 3.033053 -0.002049 2 13 0 1.105279 1.221776 0.000758 3 17 0 1.134888 3.059712 0.001307 4 17 0 -1.519026 4.007706 -1.810680 5 17 0 -1.526484 4.006416 1.803549 6 17 0 2.079010 0.402843 -1.807372 7 35 0 -1.042227 0.886824 -0.004266 8 35 0 2.149197 0.335802 1.938872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559234 0.000000 3 Cl 1.837828 1.838174 0.000000 4 Cl 2.210749 4.234347 3.350410 0.000000 5 Cl 2.210468 4.234437 3.350705 3.614237 0.000000 6 Cl 4.232652 2.210913 3.349871 5.093222 6.246925 7 Br 2.172913 2.173477 3.075923 3.637358 3.637933 8 Br 4.379030 2.372973 3.493231 6.402959 5.196379 6 7 8 6 Cl 0.000000 7 Br 3.636970 0.000000 8 Br 3.747501 3.776850 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 1.577221 -0.201516 -0.224922 2 13 0 -0.894001 0.461853 -0.173104 3 17 0 0.295714 0.061093 -1.515809 4 17 0 3.263929 1.207100 -0.466228 5 17 0 2.333187 -2.278545 -0.250100 6 17 0 -1.653539 2.529504 -0.362989 7 35 0 0.403756 0.222902 1.553954 8 35 0 -2.716607 -1.057473 -0.145626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990472 0.3092566 0.2659585 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 849.1982300760 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= 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= 0.999891 0.009950 -0.002687 -0.010619 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) = -2352.22938318 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 -0.226915518 0.110337115 -0.000536159 2 13 0.106133098 -0.223694400 -0.005743016 3 17 0.198018763 0.198234809 -0.000051609 4 17 0.010666853 -0.013319305 0.018048041 5 17 0.010763887 -0.013340889 -0.018008700 6 17 -0.013256628 0.010686279 0.017716626 7 35 -0.076664549 -0.075826975 -0.000594990 8 35 -0.008745907 0.006923366 -0.010830192 ------------------------------------------------------------------- Cartesian Forces: Max 0.226915518 RMS 0.095135481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200454035 RMS 0.053874434 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)= 0.06232530 RMS(Int)= 0.10586627 Iteration 2 RMS(Cart)= 0.04852380 RMS(Int)= 0.05216746 Iteration 3 RMS(Cart)= 0.04308261 RMS(Int)= 0.00601742 Iteration 4 RMS(Cart)= 0.00131332 RMS(Int)= 0.00575978 Iteration 5 RMS(Cart)= 0.00000773 RMS(Int)= 0.00575978 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00575978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47299 0.20003 0.29113 0.00000 0.28656 3.75955 R2 4.17771 -0.02458 -0.02927 0.00000 -0.02927 4.14844 R3 4.17718 -0.02460 -0.02955 0.00000 -0.02955 4.14763 R4 4.10621 0.07955 0.63317 0.00000 0.63678 4.74299 R5 3.47365 0.20045 0.29151 0.00000 0.28696 3.76060 R6 4.17802 -0.02429 -0.02910 0.00000 -0.02910 4.14892 R7 4.10728 0.08023 0.63368 0.00000 0.63730 4.74458 R8 4.48427 -0.01528 -0.01704 0.00000 -0.01704 4.46723 A1 1.94367 0.00335 -0.02509 0.00000 -0.02515 1.91852 A2 1.94414 0.00355 -0.02499 0.00000 -0.02504 1.91911 A3 1.74218 -0.01942 0.08998 0.00000 0.08824 1.83042 A4 1.91403 0.00673 0.00077 0.00000 -0.00057 1.91346 A5 1.95728 0.00186 -0.01759 0.00000 -0.01721 1.94007 A6 1.95794 0.00206 -0.01745 0.00000 -0.01706 1.94089 A7 1.94283 0.00312 -0.02551 0.00000 -0.02550 1.91733 A8 1.74163 -0.01974 0.08970 0.00000 0.08796 1.82960 A9 1.94548 0.00414 -0.02431 0.00000 -0.02445 1.92103 A10 1.95647 0.00169 -0.01812 0.00000 -0.01768 1.93879 A11 1.91336 0.00633 0.00041 0.00000 -0.00093 1.91244 A12 1.95953 0.00263 -0.01653 0.00000 -0.01621 1.94331 A13 1.54018 -0.00942 -0.03002 0.00000 -0.05106 1.48912 A14 1.25919 0.04858 -0.14965 0.00000 -0.12514 1.13405 D1 -2.07018 0.00671 -0.01879 0.00000 -0.01761 -2.08779 D2 2.07019 -0.00693 0.01830 0.00000 0.01710 2.08728 D3 -0.00048 -0.00026 -0.00037 0.00000 -0.00041 -0.00089 D4 0.00042 0.00024 0.00032 0.00000 0.00035 0.00077 D5 2.06004 -0.00586 0.01365 0.00000 0.01317 2.07321 D6 -2.06002 0.00604 -0.01324 0.00000 -0.01276 -2.07278 D7 2.06861 -0.00714 0.01781 0.00000 0.01660 2.08521 D8 0.00048 0.00026 0.00037 0.00000 0.00041 0.00089 D9 -2.07226 0.00624 -0.01957 0.00000 -0.01841 -2.09067 D10 -0.00042 -0.00024 -0.00032 0.00000 -0.00035 -0.00077 D11 -2.05843 0.00634 -0.01275 0.00000 -0.01222 -2.07065 D12 2.06192 -0.00535 0.01434 0.00000 0.01392 2.07584 Item Value Threshold Converged? Maximum Force 0.200454 0.000450 NO RMS Force 0.053874 0.000300 NO Maximum Displacement 0.470468 0.001800 NO RMS Displacement 0.136745 0.001200 NO Predicted change in Energy=-3.145711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.743874 3.089792 -0.002880 2 13 0 1.160687 1.180659 0.001171 3 17 0 1.244015 3.168938 0.001889 4 17 0 -1.527632 4.079809 -1.798643 5 17 0 -1.537211 4.077499 1.789419 6 17 0 2.148893 0.393563 -1.794435 7 35 0 -1.291188 0.640312 -0.006981 8 35 0 2.224202 0.323559 1.930577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696693 0.000000 3 Cl 1.989470 1.990025 0.000000 4 Cl 2.195262 4.344128 3.428356 0.000000 5 Cl 2.194832 4.343750 3.428698 3.588076 0.000000 6 Cl 4.341362 2.195513 3.427579 5.206271 6.324774 7 Br 2.509884 2.510723 3.580682 3.885369 3.886108 8 Br 4.494416 2.363957 3.574463 6.487893 5.316034 6 7 8 6 Cl 0.000000 7 Br 3.884590 0.000000 8 Br 3.726432 4.026467 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 1.648463 -0.215980 -0.279669 2 13 0 -0.965440 0.445370 -0.231916 3 17 0 0.272585 -0.054569 -1.707569 4 17 0 3.293191 1.186361 -0.663703 5 17 0 2.427304 -2.267058 -0.218258 6 17 0 -1.752342 2.466722 -0.571321 7 35 0 0.443105 0.361374 1.844782 8 35 0 -2.756586 -1.093283 -0.119494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5288095 0.2789320 0.2576562 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 819.4940890607 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= 4189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.65D-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= 0.999543 0.029236 -0.004054 -0.006552 Ang= 3.47 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) = -2352.33835139 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= 4189. 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 -0.131493582 0.043017517 -0.000417261 2 13 0.039469051 -0.128647650 -0.004933362 3 17 0.081149647 0.081499150 -0.000253538 4 17 0.010274399 -0.015007644 0.016382511 5 17 0.010357273 -0.014978649 -0.016298648 6 17 -0.014854501 0.010284599 0.016117036 7 35 0.016008063 0.016680983 -0.000214355 8 35 -0.010910349 0.007151695 -0.010382384 ------------------------------------------------------------------- Cartesian Forces: Max 0.131493582 RMS 0.047035548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093264821 RMS 0.026811949 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 0.80177. Iteration 1 RMS(Cart)= 0.05914347 RMS(Int)= 0.07488414 Iteration 2 RMS(Cart)= 0.04127491 RMS(Int)= 0.02485624 Iteration 3 RMS(Cart)= 0.02008101 RMS(Int)= 0.00291941 Iteration 4 RMS(Cart)= 0.00007852 RMS(Int)= 0.00291916 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00291916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75955 0.09286 0.22976 0.00000 0.22774 3.98729 R2 4.14844 -0.02384 -0.02346 0.00000 -0.02346 4.12498 R3 4.14763 -0.02379 -0.02369 0.00000 -0.02369 4.12394 R4 4.74299 -0.00315 0.51055 0.00000 0.51208 5.25507 R5 3.76060 0.09326 0.23007 0.00000 0.22805 3.98865 R6 4.14892 -0.02355 -0.02333 0.00000 -0.02333 4.12558 R7 4.74458 -0.00234 0.51097 0.00000 0.51250 5.25708 R8 4.46723 -0.01598 -0.01366 0.00000 -0.01366 4.45357 A1 1.91852 0.00695 -0.02016 0.00000 -0.02025 1.89827 A2 1.91911 0.00714 -0.02008 0.00000 -0.02016 1.89895 A3 1.83042 -0.03001 0.07075 0.00000 0.06974 1.90017 A4 1.91346 0.01020 -0.00046 0.00000 -0.00136 1.91210 A5 1.94007 0.00211 -0.01380 0.00000 -0.01361 1.92645 A6 1.94089 0.00233 -0.01368 0.00000 -0.01348 1.92741 A7 1.91733 0.00675 -0.02044 0.00000 -0.02048 1.89684 A8 1.82960 -0.03036 0.07053 0.00000 0.06952 1.89911 A9 1.92103 0.00777 -0.01960 0.00000 -0.01976 1.90128 A10 1.93879 0.00209 -0.01418 0.00000 -0.01395 1.92484 A11 1.91244 0.00977 -0.00074 0.00000 -0.00164 1.91079 A12 1.94331 0.00273 -0.01300 0.00000 -0.01286 1.93046 A13 1.48912 0.01662 -0.04094 0.00000 -0.05152 1.43760 A14 1.13405 0.04374 -0.10034 0.00000 -0.08774 1.04631 D1 -2.08779 0.01074 -0.01412 0.00000 -0.01335 -2.10114 D2 2.08728 -0.01090 0.01371 0.00000 0.01293 2.10021 D3 -0.00089 -0.00024 -0.00033 0.00000 -0.00036 -0.00124 D4 0.00077 0.00022 0.00028 0.00000 0.00031 0.00108 D5 2.07321 -0.00805 0.01056 0.00000 0.01028 2.08349 D6 -2.07278 0.00818 -0.01023 0.00000 -0.00996 -2.08273 D7 2.08521 -0.01099 0.01331 0.00000 0.01252 2.09772 D8 0.00089 0.00024 0.00033 0.00000 0.00036 0.00124 D9 -2.09067 0.01041 -0.01476 0.00000 -0.01401 -2.10468 D10 -0.00077 -0.00022 -0.00028 0.00000 -0.00031 -0.00108 D11 -2.07065 0.00841 -0.00980 0.00000 -0.00949 -2.08014 D12 2.07584 -0.00754 0.01116 0.00000 0.01094 2.08678 Item Value Threshold Converged? Maximum Force 0.093265 0.000450 NO RMS Force 0.026812 0.000300 NO Maximum Displacement 0.376800 0.001800 NO RMS Displacement 0.107343 0.001200 NO Predicted change in Energy=-2.387455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.765062 3.127510 -0.003469 2 13 0 1.197442 1.159573 0.001496 3 17 0 1.340400 3.265431 0.002322 4 17 0 -1.529124 4.125222 -1.788292 5 17 0 -1.539972 4.122251 1.777659 6 17 0 2.192611 0.391836 -1.783561 7 35 0 -1.490582 0.442962 -0.009285 8 35 0 2.272179 0.319348 1.923249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779248 0.000000 3 Cl 2.109982 2.110705 0.000000 4 Cl 2.182845 4.408239 3.489944 0.000000 5 Cl 2.182295 4.407454 3.490345 3.565969 0.000000 6 Cl 4.404596 2.183165 3.489010 5.271575 6.366354 7 Br 2.780865 2.781928 3.997615 4.089669 4.090572 8 Br 4.563206 2.356729 3.638348 6.535298 5.386628 6 7 8 6 Cl 0.000000 7 Br 4.088592 0.000000 8 Br 3.708372 4.231824 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 1.688145 -0.292731 -0.281085 2 13 0 -1.010104 0.369537 -0.352319 3 17 0 0.245160 -0.506455 -1.805599 4 17 0 3.305378 0.974804 -1.017786 5 17 0 2.476785 -2.264296 0.222295 6 17 0 -1.811414 2.235555 -1.153624 7 35 0 0.484009 0.867486 1.940888 8 35 0 -2.783580 -1.109539 0.118095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4768155 0.2594888 0.2517003 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 800.0500542614 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= 0.993308 0.115367 -0.004891 -0.002558 Ang= 13.26 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) = -2352.34583587 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 -0.083529584 0.031794217 -0.000326791 2 13 0.028648842 -0.081127769 -0.004169063 3 17 0.028565101 0.029027373 -0.000362085 4 17 0.009728595 -0.015986699 0.014659390 5 17 0.009796587 -0.015929545 -0.014542396 6 17 -0.015764920 0.009740758 0.014474502 7 35 0.034874815 0.035396481 -0.000040046 8 35 -0.012319437 0.007085184 -0.009693510 ------------------------------------------------------------------- Cartesian Forces: Max 0.083529584 RMS 0.029938168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044143674 RMS 0.018964996 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 --- 0.21069 0.21088 0.21110 0.21131 0.25666 Eigenvalues --- 1.18309 2.35145 2.63302 RFO step: Lambda=-3.35738098D-02 EMin= 6.05486433D-02 Quartic linear search produced a step of -0.34048. Iteration 1 RMS(Cart)= 0.08577670 RMS(Int)= 0.00426522 Iteration 2 RMS(Cart)= 0.00411284 RMS(Int)= 0.00121346 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00121346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98729 0.04371 -0.07754 0.02733 -0.05011 3.93718 R2 4.12498 -0.02270 0.00799 -0.11265 -0.10466 4.02032 R3 4.12394 -0.02261 0.00807 -0.11228 -0.10421 4.01973 R4 5.25507 -0.02087 -0.17435 -0.00276 -0.17717 5.07790 R5 3.98865 0.04414 -0.07765 0.02751 -0.05004 3.93861 R6 4.12558 -0.02245 0.00794 -0.11137 -0.10342 4.02216 R7 5.25708 -0.02009 -0.17450 -0.00209 -0.17667 5.08041 R8 4.45357 -0.01605 0.00465 -0.13055 -0.12590 4.32767 A1 1.89827 0.00854 0.00690 0.02622 0.03050 1.92877 A2 1.89895 0.00870 0.00686 0.02684 0.03107 1.93002 A3 1.90017 -0.03201 -0.02375 -0.11358 -0.13819 1.76198 A4 1.91210 0.01287 0.00046 0.06332 0.06205 1.97415 A5 1.92645 0.00083 0.00464 -0.00190 0.00163 1.92809 A6 1.92741 0.00104 0.00459 -0.00115 0.00232 1.92973 A7 1.89684 0.00834 0.00697 0.02487 0.02916 1.92600 A8 1.89911 -0.03235 -0.02367 -0.11372 -0.13824 1.76088 A9 1.90128 0.00936 0.00673 0.02943 0.03369 1.93496 A10 1.92484 0.00092 0.00475 -0.00227 0.00127 1.92611 A11 1.91079 0.01240 0.00056 0.06134 0.06017 1.97096 A12 1.93046 0.00132 0.00438 0.00017 0.00366 1.93411 A13 1.43760 0.02843 0.01754 0.13190 0.15076 1.58836 A14 1.04631 0.03594 0.02987 0.09541 0.12566 1.17196 D1 -2.10114 0.01270 0.00454 0.05304 0.05840 -2.04274 D2 2.10021 -0.01283 -0.00440 -0.05408 -0.05930 2.04092 D3 -0.00124 -0.00022 0.00012 -0.00106 -0.00086 -0.00211 D4 0.00108 0.00019 -0.00010 0.00089 0.00069 0.00177 D5 2.08349 -0.00864 -0.00350 -0.03833 -0.04059 2.04290 D6 -2.08273 0.00875 0.00339 0.03914 0.04127 -2.04146 D7 2.09772 -0.01279 -0.00426 -0.05394 -0.05892 2.03880 D8 0.00124 0.00022 -0.00012 0.00106 0.00086 0.00210 D9 -2.10468 0.01244 0.00477 0.05154 0.05728 -2.04740 D10 -0.00108 -0.00019 0.00010 -0.00089 -0.00069 -0.00177 D11 -2.08014 0.00891 0.00323 0.03979 0.04175 -2.03839 D12 2.08678 -0.00815 -0.00372 -0.03587 -0.03842 2.04835 Item Value Threshold Converged? Maximum Force 0.044144 0.000450 NO RMS Force 0.018965 0.000300 NO Maximum Displacement 0.247675 0.001800 NO RMS Displacement 0.085340 0.001200 NO Predicted change in Energy=-2.000557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.823346 3.204892 -0.002964 2 13 0 1.276399 1.100514 0.004136 3 17 0 1.260017 3.184671 0.001896 4 17 0 -1.555801 4.116077 -1.780418 5 17 0 -1.566470 4.116059 1.769689 6 17 0 2.186538 0.365497 -1.773962 7 35 0 -1.359518 0.571822 -0.006985 8 35 0 2.260074 0.294598 1.908726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972774 0.000000 3 Cl 2.083467 2.084222 0.000000 4 Cl 2.127461 4.505509 3.460201 0.000000 5 Cl 2.127148 4.504730 3.461445 3.550123 0.000000 6 Cl 4.500889 2.128435 3.458303 5.298301 6.380380 7 Br 2.687108 2.688438 3.699868 3.968039 3.970014 8 Br 4.651005 2.290105 3.603974 6.540213 5.409744 6 7 8 6 Cl 0.000000 7 Br 3.967278 0.000000 8 Br 3.684104 4.104662 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 1.788070 -0.237618 -0.312815 2 13 0 -1.107319 0.435545 -0.281850 3 17 0 0.271168 -0.134811 -1.737340 4 17 0 3.311704 1.183659 -0.742469 5 17 0 2.524282 -2.226367 -0.146595 6 17 0 -1.847299 2.389374 -0.688318 7 35 0 0.449684 0.462288 1.909662 8 35 0 -2.771607 -1.124419 -0.078778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5157026 0.2654321 0.2507641 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 807.6254754420 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= 0.995586 -0.093640 0.002899 -0.005702 Ang= -10.77 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) = -2352.37352371 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 -0.073508310 0.009498921 -0.000379773 2 13 0.006791405 -0.071163010 -0.004718461 3 17 0.041156993 0.041600026 -0.000231494 4 17 0.004818152 -0.007545927 0.004755113 5 17 0.004861922 -0.007558188 -0.004658489 6 17 -0.007498858 0.004864381 0.004551101 7 35 0.027603507 0.028143148 -0.000000454 8 35 -0.004224811 0.002160648 0.000682457 ------------------------------------------------------------------- Cartesian Forces: Max 0.073508310 RMS 0.025766365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051232699 RMS 0.015486717 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 1.4209D+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 --- 0.05265 0.09485 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 --- 1.21148 2.19843 2.67589 RFO step: Lambda=-7.95717140D-03 EMin= 5.26537132D-02 Quartic linear search produced a step of 0.84979. Iteration 1 RMS(Cart)= 0.08777646 RMS(Int)= 0.00563329 Iteration 2 RMS(Cart)= 0.00437340 RMS(Int)= 0.00294874 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00294873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93718 0.05082 -0.04258 0.06142 0.01859 3.95577 R2 4.02032 -0.00886 -0.08894 -0.00112 -0.09006 3.93026 R3 4.01973 -0.00882 -0.08856 -0.00101 -0.08957 3.93016 R4 5.07790 -0.01747 -0.15056 0.07226 -0.07809 4.99981 R5 3.93861 0.05123 -0.04253 0.06167 0.01888 3.95749 R6 4.02216 -0.00869 -0.08789 -0.00036 -0.08825 3.93391 R7 5.08041 -0.01678 -0.15013 0.07298 -0.07695 5.00346 R8 4.32767 -0.00201 -0.10699 0.09124 -0.01575 4.31192 A1 1.92877 0.00313 0.02592 -0.00257 0.01694 1.94571 A2 1.93002 0.00319 0.02641 -0.00290 0.01694 1.94696 A3 1.76198 -0.01825 -0.11743 -0.03059 -0.15036 1.61162 A4 1.97415 0.00898 0.05273 0.04435 0.09325 2.06740 A5 1.92809 -0.00001 0.00139 -0.00841 -0.00973 1.91836 A6 1.92973 0.00007 0.00197 -0.00865 -0.00955 1.92018 A7 1.92600 0.00291 0.02478 -0.00424 0.01385 1.93986 A8 1.76088 -0.01853 -0.11747 -0.03082 -0.15057 1.61031 A9 1.93496 0.00372 0.02863 -0.00069 0.02179 1.95675 A10 1.92611 -0.00009 0.00108 -0.00976 -0.01177 1.91434 A11 1.97096 0.00878 0.05113 0.04417 0.09145 2.06241 A12 1.93411 0.00036 0.00311 -0.00739 -0.00655 1.92756 A13 1.58836 0.00914 0.12812 0.03609 0.16544 1.75381 A14 1.17196 0.02764 0.10678 0.02531 0.13548 1.30744 D1 -2.04274 0.00807 0.04963 0.02608 0.07651 -1.96623 D2 2.04092 -0.00823 -0.05039 -0.02742 -0.07849 1.96243 D3 -0.00211 -0.00011 -0.00073 -0.00041 -0.00093 -0.00303 D4 0.00177 0.00010 0.00059 0.00033 0.00067 0.00244 D5 2.04290 -0.00576 -0.03449 -0.02185 -0.05312 1.98978 D6 -2.04146 0.00592 0.03507 0.02310 0.05484 -1.98663 D7 2.03880 -0.00830 -0.05007 -0.02819 -0.07872 1.96008 D8 0.00210 0.00011 0.00073 0.00041 0.00093 0.00303 D9 -2.04740 0.00797 0.04868 0.02549 0.07538 -1.97202 D10 -0.00177 -0.00010 -0.00059 -0.00033 -0.00067 -0.00244 D11 -2.03839 0.00610 0.03548 0.02420 0.05628 -1.98211 D12 2.04835 -0.00548 -0.03265 -0.02046 -0.05009 1.99826 Item Value Threshold Converged? Maximum Force 0.051233 0.000450 NO RMS Force 0.015487 0.000300 NO Maximum Displacement 0.210904 0.001800 NO RMS Displacement 0.087508 0.001200 NO Predicted change in Energy=-1.285255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.899828 3.305861 -0.006188 2 13 0 1.374661 1.027713 0.000193 3 17 0 1.184598 3.113281 -0.003804 4 17 0 -1.587871 4.115011 -1.794330 5 17 0 -1.594411 4.114610 1.779543 6 17 0 2.178401 0.343442 -1.794074 7 35 0 -1.250556 0.683428 -0.009758 8 35 0 2.272897 0.250786 1.948536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219208 0.000000 3 Cl 2.093305 2.094214 0.000000 4 Cl 2.079802 4.639862 3.449062 0.000000 5 Cl 2.079749 4.637932 3.450489 3.573878 0.000000 6 Cl 4.631194 2.081735 3.444521 5.330060 6.420792 7 Br 2.645785 2.647715 3.440086 3.882555 3.884951 8 Br 4.818778 2.281772 3.631790 6.621692 5.469348 6 7 8 6 Cl 0.000000 7 Br 3.880351 0.000000 8 Br 3.744950 4.054234 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 1.917766 -0.245204 -0.319778 2 13 0 -1.215884 0.490024 -0.265232 3 17 0 0.298332 -0.005597 -1.624365 4 17 0 3.351230 1.234383 -0.605397 5 17 0 2.542768 -2.226950 -0.233691 6 17 0 -1.834858 2.461640 -0.516679 7 35 0 0.437745 0.330459 1.796428 8 35 0 -2.814931 -1.132224 -0.131647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419737 0.2666147 0.2435436 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 808.1897791511 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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= 0.999529 -0.030560 0.002463 0.001123 Ang= -3.52 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) = -2352.38800100 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 -0.052036842 -0.011131573 -0.000132361 2 13 -0.009031417 -0.053692516 0.004648997 3 17 0.044857418 0.044448524 0.000203736 4 17 -0.000621007 0.000955973 -0.005445964 5 17 -0.000611723 0.000891671 0.005421238 6 17 0.000936729 -0.000610478 -0.004970508 7 35 0.017780743 0.017785669 0.000204850 8 35 -0.001273899 0.001352730 0.000070012 ------------------------------------------------------------------- Cartesian Forces: Max 0.053692516 RMS 0.020945551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047620738 RMS 0.012526053 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 --- 0.06005 0.09151 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18574 0.18684 0.18862 Eigenvalues --- 0.18866 0.19792 0.19909 0.20475 0.23917 Eigenvalues --- 1.23958 1.92386 2.71978 RFO step: Lambda=-4.53061003D-03 EMin= 6.00525811D-02 Quartic linear search produced a step of 0.28142. Iteration 1 RMS(Cart)= 0.03644896 RMS(Int)= 0.00115887 Iteration 2 RMS(Cart)= 0.00079381 RMS(Int)= 0.00087712 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95577 0.04762 0.00523 0.05474 0.05998 4.01575 R2 3.93026 0.00526 -0.02535 0.02809 0.00274 3.93300 R3 3.93016 0.00521 -0.02521 0.02773 0.00253 3.93268 R4 4.99981 -0.01277 -0.02198 0.06120 0.03922 5.03903 R5 3.95749 0.04733 0.00531 0.05465 0.05996 4.01745 R6 3.93391 0.00485 -0.02484 0.02508 0.00025 3.93416 R7 5.00346 -0.01271 -0.02166 0.06129 0.03963 5.04309 R8 4.31192 -0.00090 -0.00443 -0.02982 -0.03426 4.27767 A1 1.94571 -0.00068 0.00477 -0.00606 -0.00313 1.94258 A2 1.94696 -0.00079 0.00477 -0.00670 -0.00384 1.94312 A3 1.61162 -0.00306 -0.04231 -0.00937 -0.05243 1.55919 A4 2.06740 0.00340 0.02624 0.02560 0.05102 2.11842 A5 1.91836 -0.00010 -0.00274 -0.00570 -0.00943 1.90893 A6 1.92018 -0.00032 -0.00269 -0.00674 -0.01048 1.90971 A7 1.93986 -0.00050 0.00390 -0.00473 -0.00270 1.93716 A8 1.61031 -0.00300 -0.04237 -0.00935 -0.05245 1.55786 A9 1.95675 -0.00091 0.00613 -0.00748 -0.00311 1.95364 A10 1.91434 0.00004 -0.00331 -0.00438 -0.00874 1.90561 A11 2.06241 0.00309 0.02574 0.02345 0.04837 2.11078 A12 1.92756 -0.00016 -0.00184 -0.00580 -0.00855 1.91901 A13 1.75381 -0.00991 0.04656 0.00996 0.05727 1.81107 A14 1.30744 0.01597 0.03813 0.00877 0.04762 1.35506 D1 -1.96623 0.00176 0.02153 0.01247 0.03377 -1.93246 D2 1.96243 -0.00173 -0.02209 -0.01212 -0.03393 1.92850 D3 -0.00303 0.00015 -0.00026 0.00083 0.00060 -0.00244 D4 0.00244 -0.00009 0.00019 -0.00067 -0.00051 0.00193 D5 1.98978 -0.00212 -0.01495 -0.01229 -0.02615 1.96363 D6 -1.98663 0.00211 0.01543 0.01189 0.02617 -1.96046 D7 1.96008 -0.00150 -0.02215 -0.01060 -0.03246 1.92762 D8 0.00303 -0.00015 0.00026 -0.00083 -0.00060 0.00244 D9 -1.97202 0.00160 0.02121 0.01147 0.03253 -1.93949 D10 -0.00244 0.00009 -0.00019 0.00067 0.00051 -0.00193 D11 -1.98211 0.00184 0.01584 0.01046 0.02518 -1.95692 D12 1.99826 -0.00221 -0.01410 -0.01271 -0.02578 1.97248 Item Value Threshold Converged? Maximum Force 0.047621 0.000450 NO RMS Force 0.012526 0.000300 NO Maximum Displacement 0.094194 0.001800 NO RMS Displacement 0.036589 0.001200 NO Predicted change in Energy=-3.091652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.938362 3.354156 -0.005356 2 13 0 1.424507 0.987205 0.002028 3 17 0 1.171186 3.098001 -0.002059 4 17 0 -1.603766 4.123169 -1.821251 5 17 0 -1.610541 4.122396 1.808177 6 17 0 2.189914 0.324416 -1.817045 7 35 0 -1.229040 0.703506 -0.007542 8 35 0 2.273994 0.241283 1.963165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344497 0.000000 3 Cl 2.125046 2.125946 0.000000 4 Cl 2.081254 4.725362 3.472864 0.000000 5 Cl 2.081086 4.722617 3.473377 3.629434 0.000000 6 Cl 4.716742 2.081866 3.467673 5.368664 6.481539 7 Br 2.666541 2.668686 3.390386 3.888966 3.889883 8 Br 4.887155 2.263644 3.638561 6.665423 5.493330 6 7 8 6 Cl 0.000000 7 Br 3.886805 0.000000 8 Br 3.782058 4.045810 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 1.979676 -0.249633 -0.325051 2 13 0 -1.278193 0.504200 -0.264401 3 17 0 0.301819 0.018436 -1.601277 4 17 0 3.373264 1.275349 -0.577959 5 17 0 2.560629 -2.246486 -0.247671 6 17 0 -1.854673 2.492754 -0.482327 7 35 0 0.432240 0.305433 1.774421 8 35 0 -2.820724 -1.148013 -0.142426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399555 0.2647500 0.2391718 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 801.7012051066 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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 -0.006317 0.000658 -0.001497 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) = -2352.39241324 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 -0.039629407 -0.015959705 -0.000160155 2 13 -0.015532203 -0.039758818 0.000808864 3 17 0.037908197 0.037906894 0.000097709 4 17 -0.000666941 0.001534135 -0.003379315 5 17 -0.000679655 0.001514464 0.003416663 6 17 0.001601972 -0.000763299 -0.003659360 7 35 0.015808566 0.015961236 0.000135222 8 35 0.001189472 -0.000434908 0.002740373 ------------------------------------------------------------------- Cartesian Forces: Max 0.039758818 RMS 0.017176606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037664316 RMS 0.010238102 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= 2.1522D+00 5.6079D-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 --- 0.05926 0.08717 0.10054 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 --- 1.24999 1.28665 2.73573 RFO step: Lambda=-2.29510471D-03 EMin= 5.92643005D-02 Quartic linear search produced a step of 0.96242. Iteration 1 RMS(Cart)= 0.03479469 RMS(Int)= 0.00089380 Iteration 2 RMS(Cart)= 0.00062572 RMS(Int)= 0.00062833 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01575 0.03763 0.05773 0.01844 0.07615 4.09191 R2 3.93300 0.00373 0.00264 0.00379 0.00643 3.93943 R3 3.93268 0.00376 0.00243 0.00435 0.00678 3.93946 R4 5.03903 -0.01320 0.03775 -0.01362 0.02414 5.06318 R5 4.01745 0.03766 0.05771 0.01857 0.07625 4.09371 R6 3.93416 0.00403 0.00024 0.00867 0.00890 3.94306 R7 5.04309 -0.01299 0.03814 -0.01323 0.02493 5.06801 R8 4.27767 0.00296 -0.03297 0.04553 0.01256 4.29022 A1 1.94258 -0.00121 -0.00301 -0.00627 -0.01038 1.93220 A2 1.94312 -0.00127 -0.00369 -0.00644 -0.01128 1.93184 A3 1.55919 0.00223 -0.05046 0.00944 -0.04161 1.51758 A4 2.11842 0.00056 0.04910 0.00328 0.05209 2.17052 A5 1.90893 0.00017 -0.00907 0.00119 -0.00877 1.90016 A6 1.90971 0.00004 -0.01008 0.00085 -0.01018 1.89953 A7 1.93716 -0.00116 -0.00260 -0.00673 -0.01039 1.92677 A8 1.55786 0.00217 -0.05048 0.00931 -0.04174 1.51612 A9 1.95364 -0.00136 -0.00300 -0.00636 -0.01043 1.94321 A10 1.90561 0.00015 -0.00841 0.00023 -0.00905 1.89656 A11 2.11078 0.00067 0.04655 0.00479 0.05105 2.16183 A12 1.91901 0.00000 -0.00823 0.00017 -0.00896 1.91005 A13 1.81107 -0.01451 0.05511 -0.01867 0.03695 1.84802 A14 1.35506 0.01011 0.04583 -0.00009 0.04640 1.40146 D1 -1.93246 -0.00087 0.03250 -0.00428 0.02763 -1.90482 D2 1.92850 0.00087 -0.03265 0.00401 -0.02801 1.90049 D3 -0.00244 0.00007 0.00057 0.00007 0.00062 -0.00182 D4 0.00193 -0.00003 -0.00049 -0.00003 -0.00050 0.00143 D5 1.96363 -0.00047 -0.02517 -0.00302 -0.02742 1.93621 D6 -1.96046 0.00048 0.02519 0.00319 0.02754 -1.93292 D7 1.92762 0.00082 -0.03124 0.00309 -0.02758 1.90003 D8 0.00244 -0.00007 -0.00057 -0.00007 -0.00062 0.00182 D9 -1.93949 -0.00080 0.03131 -0.00332 0.02739 -1.91210 D10 -0.00193 0.00003 0.00049 0.00003 0.00050 -0.00143 D11 -1.95692 0.00045 0.02424 0.00373 0.02721 -1.92971 D12 1.97248 -0.00058 -0.02482 -0.00315 -0.02721 1.94527 Item Value Threshold Converged? Maximum Force 0.037664 0.000450 NO RMS Force 0.010238 0.000300 NO Maximum Displacement 0.075876 0.001800 NO RMS Displacement 0.034829 0.001200 NO Predicted change in Energy=-2.417846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.977631 3.394257 -0.005848 2 13 0 1.464659 0.947957 0.000788 3 17 0 1.166745 3.093669 -0.002619 4 17 0 -1.616444 4.127106 -1.849931 5 17 0 -1.621681 4.124365 1.837522 6 17 0 2.193413 0.312040 -1.848085 7 35 0 -1.207910 0.724854 -0.007267 8 35 0 2.276740 0.229882 1.995558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456763 0.000000 3 Cl 2.165344 2.166298 0.000000 4 Cl 2.084656 4.798473 3.496670 0.000000 5 Cl 2.084675 4.794648 3.496252 3.687457 0.000000 6 Cl 4.790555 2.086578 3.492457 5.391636 6.532417 7 Br 2.679318 2.681876 3.354146 3.890711 3.889875 8 Br 4.960829 2.270289 3.664161 6.718112 5.512682 6 7 8 6 Cl 0.000000 7 Br 3.889476 0.000000 8 Br 3.845424 4.049579 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 2.036055 -0.262424 -0.323234 2 13 0 -1.328236 0.529174 -0.258954 3 17 0 0.307390 0.038695 -1.591997 4 17 0 3.399142 1.298163 -0.552042 5 17 0 2.557491 -2.279700 -0.255633 6 17 0 -1.846352 2.541047 -0.453190 7 35 0 0.430889 0.286071 1.750734 8 35 0 -2.839518 -1.161420 -0.148817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349073 0.2629387 0.2346456 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 794.7516883237 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.004903 0.000568 0.001262 Ang= -0.58 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) = -2352.39587045 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 -0.026771302 -0.019516176 -0.000041262 2 13 -0.018679616 -0.027262390 0.000801659 3 17 0.030263321 0.030228904 0.000106599 4 17 -0.000745361 0.001807186 -0.000926449 5 17 -0.000752991 0.001800518 0.000919145 6 17 0.001717979 -0.000709741 -0.000898756 7 35 0.013815501 0.013895471 0.000111427 8 35 0.001152469 -0.000243772 -0.000072363 ------------------------------------------------------------------- Cartesian Forces: Max 0.030263321 RMS 0.013569289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026951930 RMS 0.008153868 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= 2.1522D+00 5.3917D-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 0.08891 0.10017 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 --- 0.84140 1.25913 2.74707 RFO step: Lambda=-2.32962041D-03 EMin= 6.04858697D-02 Quartic linear search produced a step of 0.68087. Iteration 1 RMS(Cart)= 0.02070578 RMS(Int)= 0.00038050 Iteration 2 RMS(Cart)= 0.00025064 RMS(Int)= 0.00028651 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09191 0.02695 0.05185 0.01539 0.06718 4.15909 R2 3.93943 0.00168 0.00438 0.00345 0.00783 3.94726 R3 3.93946 0.00168 0.00462 0.00325 0.00787 3.94734 R4 5.06318 -0.01327 0.01644 -0.02915 -0.01266 5.05052 R5 4.09371 0.02695 0.05192 0.01535 0.06722 4.16092 R6 3.94306 0.00161 0.00606 0.00110 0.00717 3.95023 R7 5.06801 -0.01314 0.01697 -0.02897 -0.01195 5.05607 R8 4.29022 0.00043 0.00855 -0.02752 -0.01897 4.27126 A1 1.93220 -0.00105 -0.00706 -0.00503 -0.01246 1.91974 A2 1.93184 -0.00106 -0.00768 -0.00519 -0.01328 1.91857 A3 1.51758 0.00641 -0.02833 0.01429 -0.01432 1.50326 A4 2.17052 -0.00220 0.03547 -0.00169 0.03370 2.20422 A5 1.90016 0.00047 -0.00597 0.00193 -0.00451 1.89565 A6 1.89953 0.00041 -0.00693 0.00149 -0.00591 1.89362 A7 1.92677 -0.00099 -0.00707 -0.00443 -0.01187 1.91490 A8 1.51612 0.00638 -0.02842 0.01423 -0.01446 1.50166 A9 1.94321 -0.00127 -0.00710 -0.00624 -0.01374 1.92947 A10 1.89656 0.00046 -0.00616 0.00220 -0.00442 1.89214 A11 2.16183 -0.00196 0.03476 -0.00119 0.03349 2.19532 A12 1.91005 0.00022 -0.00610 0.00094 -0.00564 1.90441 A13 1.84802 -0.01729 0.02516 -0.02720 -0.00200 1.84603 A14 1.40146 0.00450 0.03159 -0.00132 0.03078 1.43223 D1 -1.90482 -0.00281 0.01882 -0.00671 0.01173 -1.89309 D2 1.90049 0.00286 -0.01907 0.00709 -0.01160 1.88889 D3 -0.00182 0.00005 0.00042 0.00043 0.00083 -0.00099 D4 0.00143 -0.00002 -0.00034 -0.00032 -0.00064 0.00079 D5 1.93621 0.00111 -0.01867 -0.00057 -0.01896 1.91725 D6 -1.93292 -0.00115 0.01875 0.00015 0.01859 -1.91433 D7 1.90003 0.00275 -0.01878 0.00694 -0.01147 1.88856 D8 0.00182 -0.00005 -0.00042 -0.00043 -0.00083 0.00099 D9 -1.91210 -0.00271 0.01865 -0.00656 0.01171 -1.90039 D10 -0.00143 0.00002 0.00034 0.00032 0.00064 -0.00079 D11 -1.92971 -0.00113 0.01853 0.00001 0.01826 -1.91145 D12 1.94527 0.00097 -0.01853 -0.00116 -0.01939 1.92588 Item Value Threshold Converged? Maximum Force 0.026952 0.000450 NO RMS Force 0.008154 0.000300 NO Maximum Displacement 0.046459 0.001800 NO RMS Displacement 0.020629 0.001200 NO Predicted change in Energy=-1.780369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.000604 3.407904 -0.005168 2 13 0 1.479966 0.923372 0.001711 3 17 0 1.179288 3.104610 -0.001113 4 17 0 -1.619085 4.120163 -1.868836 5 17 0 -1.624249 4.116307 1.858292 6 17 0 2.188535 0.306764 -1.865739 7 35 0 -1.189423 0.741964 -0.005313 8 35 0 2.263463 0.233046 2.006285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510865 0.000000 3 Cl 2.200893 2.201866 0.000000 4 Cl 2.088801 4.829341 3.514346 0.000000 5 Cl 2.088840 4.824715 3.512939 3.727133 0.000000 6 Cl 4.821763 2.090370 3.510463 5.388877 6.551210 7 Br 2.672618 2.675555 3.345580 3.881953 3.879212 8 Br 4.977931 2.260251 3.667556 6.723126 5.496901 6 7 8 6 Cl 0.000000 7 Br 3.880874 0.000000 8 Br 3.873451 4.028392 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 2.060650 -0.267158 -0.313722 2 13 0 -1.355456 0.540346 -0.247922 3 17 0 0.306905 0.048586 -1.605472 4 17 0 3.402298 1.319030 -0.530696 5 17 0 2.546025 -2.298008 -0.256184 6 17 0 -1.839431 2.565709 -0.430448 7 35 0 0.425664 0.272080 1.730522 8 35 0 -2.832409 -1.167846 -0.150837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324191 0.2638761 0.2336510 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 790.9097978345 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.003146 0.000431 0.000198 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) = -2352.39872869 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 -0.017231688 -0.020559012 -0.000017819 2 13 -0.020862616 -0.016698216 -0.002465219 3 17 0.023524926 0.023752343 0.000003750 4 17 -0.000850510 0.001741914 0.001034326 5 17 -0.000868971 0.001772379 -0.001023421 6 17 0.001650559 -0.000814838 0.000800945 7 35 0.012153783 0.012388607 0.000015692 8 35 0.002484516 -0.001583178 0.001651745 ------------------------------------------------------------------- Cartesian Forces: Max 0.023752343 RMS 0.010961595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019025583 RMS 0.006788326 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= 2.1522D+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 0.10284 0.10666 0.16982 Eigenvalues --- 0.17088 0.17096 0.17774 0.17940 0.18040 Eigenvalues --- 0.18148 0.18776 0.20834 0.21021 0.27495 Eigenvalues --- 0.45088 1.26370 2.75007 RFO step: Lambda=-2.93920746D-03 EMin= 5.81871262D-02 Quartic linear search produced a step of 1.52484. Iteration 1 RMS(Cart)= 0.03672725 RMS(Int)= 0.00071023 Iteration 2 RMS(Cart)= 0.00107921 RMS(Int)= 0.00025381 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15909 0.01883 0.10244 0.00738 0.10970 4.26879 R2 3.94726 -0.00008 0.01194 -0.00201 0.00993 3.95720 R3 3.94734 -0.00005 0.01200 -0.00174 0.01026 3.95760 R4 5.05052 -0.01297 -0.01931 -0.06296 -0.08216 4.96835 R5 4.16092 0.01903 0.10249 0.00749 0.10986 4.27079 R6 3.95023 0.00008 0.01093 -0.00060 0.01032 3.96055 R7 5.05607 -0.01269 -0.01822 -0.06242 -0.08053 4.97554 R8 4.27126 0.00281 -0.02893 0.03915 0.01022 4.28148 A1 1.91974 -0.00050 -0.01901 -0.00230 -0.02148 1.89826 A2 1.91857 -0.00043 -0.02024 -0.00220 -0.02268 1.89589 A3 1.50326 0.00797 -0.02184 0.01340 -0.00866 1.49460 A4 2.20422 -0.00400 0.05139 -0.00710 0.04414 2.24836 A5 1.89565 0.00064 -0.00687 0.00298 -0.00434 1.89131 A6 1.89362 0.00070 -0.00901 0.00297 -0.00648 1.88714 A7 1.91490 -0.00054 -0.01810 -0.00270 -0.02099 1.89392 A8 1.50166 0.00786 -0.02204 0.01324 -0.00901 1.49266 A9 1.92947 -0.00057 -0.02094 -0.00241 -0.02360 1.90587 A10 1.89214 0.00053 -0.00674 0.00208 -0.00511 1.88703 A11 2.19532 -0.00363 0.05106 -0.00578 0.04514 2.24046 A12 1.90441 0.00050 -0.00860 0.00265 -0.00642 1.89799 A13 1.84603 -0.01698 -0.00305 -0.03095 -0.03427 1.81176 A14 1.43223 0.00115 0.04693 0.00432 0.05194 1.48418 D1 -1.89309 -0.00355 0.01789 -0.00786 0.00970 -1.88340 D2 1.88889 0.00357 -0.01768 0.00791 -0.00947 1.87942 D3 -0.00099 -0.00002 0.00126 0.00004 0.00124 0.00025 D4 0.00079 0.00003 -0.00098 -0.00001 -0.00100 -0.00021 D5 1.91725 0.00219 -0.02892 0.00218 -0.02668 1.89056 D6 -1.91433 -0.00220 0.02835 -0.00227 0.02596 -1.88837 D7 1.88856 0.00335 -0.01750 0.00674 -0.01043 1.87812 D8 0.00099 0.00002 -0.00126 -0.00004 -0.00124 -0.00025 D9 -1.90039 -0.00341 0.01785 -0.00766 0.00985 -1.89054 D10 -0.00079 -0.00003 0.00098 0.00001 0.00100 0.00021 D11 -1.91145 -0.00206 0.02785 -0.00158 0.02620 -1.88525 D12 1.92588 0.00210 -0.02957 0.00215 -0.02729 1.89858 Item Value Threshold Converged? Maximum Force 0.019026 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 0.080641 0.001800 NO RMS Displacement 0.036682 0.001200 NO Predicted change in Energy=-2.817008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.029074 3.410555 -0.005352 2 13 0 1.483882 0.894204 0.000005 3 17 0 1.213357 3.137957 -0.000958 4 17 0 -1.620454 4.096780 -1.893326 5 17 0 -1.624003 4.090055 1.884176 6 17 0 2.164087 0.305102 -1.892822 7 35 0 -1.146749 0.784052 -0.004409 8 35 0 2.236847 0.235427 2.032803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556263 0.000000 3 Cl 2.258944 2.260003 0.000000 4 Cl 2.094058 4.845420 3.539899 0.000000 5 Cl 2.094271 4.839681 3.537065 3.777509 0.000000 6 Cl 4.837630 2.095833 3.536680 5.357198 6.552954 7 Br 2.629138 2.632940 3.333314 3.842730 3.837210 8 Br 4.990166 2.265659 3.688955 6.723340 5.457692 6 7 8 6 Cl 0.000000 7 Br 3.841502 0.000000 8 Br 3.926918 3.987473 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 2.080061 -0.280864 -0.287280 2 13 0 -1.373320 0.565889 -0.222684 3 17 0 0.308745 0.063814 -1.646127 4 17 0 3.404393 1.329079 -0.485545 5 17 0 2.503106 -2.331566 -0.246924 6 17 0 -1.795981 2.612052 -0.387273 7 35 0 0.418931 0.250457 1.680133 8 35 0 -2.828420 -1.169107 -0.147296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311026 0.2672302 0.2332436 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 786.7874294238 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.004456 0.000712 0.003166 Ang= -0.63 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) = -2352.40295911 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 -0.003708470 -0.019558879 0.000104942 2 13 -0.019868423 -0.003249525 -0.002780959 3 17 0.013934779 0.014163204 -0.000052147 4 17 -0.001291678 0.001750504 0.003270552 5 17 -0.001323827 0.001827348 -0.003294558 6 17 0.001650130 -0.001232537 0.003071303 7 35 0.008069290 0.008298678 -0.000077385 8 35 0.002538198 -0.001998792 -0.000241749 ------------------------------------------------------------------- Cartesian Forces: Max 0.019868423 RMS 0.007620344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015063338 RMS 0.005365891 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= 2.1522D+00 6.7805D-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 0.09223 0.10315 0.10697 0.17088 Eigenvalues --- 0.17093 0.17109 0.17700 0.17821 0.17976 Eigenvalues --- 0.18042 0.18276 0.20986 0.21103 0.27668 Eigenvalues --- 0.36372 1.26901 2.74911 RFO step: Lambda=-2.75210972D-03 EMin= 5.02598359D-02 Quartic linear search produced a step of 0.77073. Iteration 1 RMS(Cart)= 0.03536140 RMS(Int)= 0.00067417 Iteration 2 RMS(Cart)= 0.00123702 RMS(Int)= 0.00012226 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26879 0.00805 0.08455 0.00151 0.08613 4.35492 R2 3.95720 -0.00201 0.00766 -0.00092 0.00674 3.96393 R3 3.95760 -0.00200 0.00791 -0.00108 0.00683 3.96443 R4 4.96835 -0.01063 -0.06333 -0.04835 -0.11175 4.85660 R5 4.27079 0.00825 0.08467 0.00150 0.08624 4.35703 R6 3.96055 -0.00189 0.00796 -0.00169 0.00627 3.96682 R7 4.97554 -0.01038 -0.06207 -0.04814 -0.11027 4.86526 R8 4.28148 0.00121 0.00788 -0.01405 -0.00617 4.27530 A1 1.89826 0.00053 -0.01655 0.00205 -0.01463 1.88363 A2 1.89589 0.00070 -0.01748 0.00249 -0.01517 1.88072 A3 1.49460 0.00931 -0.00668 0.02395 0.01726 1.51186 A4 2.24836 -0.00645 0.03402 -0.02051 0.01326 2.26161 A5 1.89131 0.00090 -0.00334 0.00443 0.00095 1.89226 A6 1.88714 0.00111 -0.00499 0.00488 -0.00022 1.88692 A7 1.89392 0.00048 -0.01617 0.00243 -0.01387 1.88004 A8 1.49266 0.00921 -0.00694 0.02387 0.01691 1.50957 A9 1.90587 0.00053 -0.01819 0.00138 -0.01699 1.88888 A10 1.88703 0.00081 -0.00394 0.00446 0.00038 1.88742 A11 2.24046 -0.00606 0.03479 -0.01965 0.01490 2.25536 A12 1.89799 0.00090 -0.00495 0.00432 -0.00074 1.89725 A13 1.81176 -0.01506 -0.02641 -0.03855 -0.06465 1.74711 A14 1.48418 -0.00345 0.04003 -0.00927 0.03047 1.51465 D1 -1.88340 -0.00413 0.00747 -0.01262 -0.00510 -1.88850 D2 1.87942 0.00419 -0.00730 0.01319 0.00582 1.88525 D3 0.00025 -0.00007 0.00096 0.00008 0.00099 0.00124 D4 -0.00021 0.00005 -0.00077 -0.00007 -0.00089 -0.00110 D5 1.89056 0.00366 -0.02057 0.00999 -0.01062 1.87994 D6 -1.88837 -0.00369 0.02001 -0.01047 0.00953 -1.87883 D7 1.87812 0.00394 -0.00804 0.01247 0.00440 1.88253 D8 -0.00025 0.00007 -0.00096 -0.00008 -0.00099 -0.00124 D9 -1.89054 -0.00404 0.00759 -0.01284 -0.00519 -1.89573 D10 0.00021 -0.00005 0.00077 0.00007 0.00089 0.00110 D11 -1.88525 -0.00351 0.02019 -0.01019 0.01005 -1.87520 D12 1.89858 0.00360 -0.02104 0.00959 -0.01144 1.88714 Item Value Threshold Converged? Maximum Force 0.015063 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.090019 0.001800 NO RMS Displacement 0.035665 0.001200 NO Predicted change in Energy=-2.156098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.034502 3.388172 -0.004890 2 13 0 1.463162 0.887686 -0.000162 3 17 0 1.260993 3.184447 0.000402 4 17 0 -1.617974 4.067122 -1.901890 5 17 0 -1.621647 4.059404 1.894015 6 17 0 2.134560 0.305929 -1.902060 7 35 0 -1.110514 0.819293 -0.003037 8 35 0 2.203813 0.242078 2.037741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534230 0.000000 3 Cl 2.304524 2.305642 0.000000 4 Cl 2.097623 4.818587 3.561781 0.000000 5 Cl 2.097888 4.812874 3.558221 3.795915 0.000000 6 Cl 4.810658 2.099150 3.559262 5.313011 6.527469 7 Br 2.570005 2.574586 3.349330 3.796255 3.789246 8 Br 4.955495 2.262393 3.700972 6.690120 5.406180 6 7 8 6 Cl 0.000000 7 Br 3.794778 0.000000 8 Br 3.940927 3.934808 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 2.065418 -0.285023 -0.259751 2 13 0 -1.362064 0.574880 -0.198850 3 17 0 0.307369 0.069969 -1.706842 4 17 0 3.390537 1.330425 -0.445253 5 17 0 2.464192 -2.344454 -0.230491 6 17 0 -1.760140 2.630318 -0.350979 7 35 0 0.410988 0.235468 1.636792 8 35 0 -2.810328 -1.162168 -0.138723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330669 0.2720003 0.2355801 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 785.9415888238 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.002596 0.000513 0.002127 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) = -2352.40628332 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 0.004581691 -0.014638814 0.000149952 2 13 -0.015604665 0.005491082 -0.004338231 3 17 0.005710299 0.006059426 -0.000156627 4 17 -0.001541932 0.001535593 0.004284887 5 17 -0.001583567 0.001647007 -0.004309343 6 17 0.001458445 -0.001482777 0.003997387 7 35 0.003942897 0.004221804 -0.000181550 8 35 0.003036832 -0.002833322 0.000553524 ------------------------------------------------------------------- Cartesian Forces: Max 0.015604665 RMS 0.005459268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010391777 RMS 0.004269025 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= 2.1522D+00 6.5201D-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 --- 0.04263 0.09423 0.10232 0.10735 0.17073 Eigenvalues --- 0.17088 0.17093 0.17409 0.17838 0.17915 Eigenvalues --- 0.18038 0.18242 0.20933 0.21052 0.26064 Eigenvalues --- 0.32845 1.27012 2.74094 RFO step: Lambda=-1.90786071D-03 EMin= 4.26345814D-02 Quartic linear search produced a step of 0.77917. Iteration 1 RMS(Cart)= 0.03296151 RMS(Int)= 0.00076791 Iteration 2 RMS(Cart)= 0.00093402 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 4.35492 0.00098 0.06711 -0.01045 0.05698 4.41190 R2 3.96393 -0.00295 0.00525 -0.00527 -0.00002 3.96391 R3 3.96443 -0.00293 0.00532 -0.00527 0.00005 3.96449 R4 4.85660 -0.00697 -0.08707 -0.01753 -0.10489 4.75172 R5 4.35703 0.00127 0.06720 -0.01041 0.05711 4.41414 R6 3.96682 -0.00274 0.00489 -0.00499 -0.00010 3.96672 R7 4.86526 -0.00670 -0.08592 -0.01748 -0.10370 4.76156 R8 4.27530 0.00230 -0.00481 0.01894 0.01413 4.28943 A1 1.88363 0.00136 -0.01140 0.00806 -0.00363 1.88001 A2 1.88072 0.00160 -0.01182 0.00887 -0.00327 1.87745 A3 1.51186 0.00780 0.01345 0.02032 0.03377 1.54563 A4 2.26161 -0.00733 0.01033 -0.02981 -0.01971 2.24190 A5 1.89226 0.00105 0.00074 0.00537 0.00607 1.89833 A6 1.88692 0.00136 -0.00017 0.00655 0.00635 1.89327 A7 1.88004 0.00125 -0.01081 0.00776 -0.00332 1.87672 A8 1.50957 0.00767 0.01318 0.02026 0.03343 1.54300 A9 1.88888 0.00155 -0.01323 0.00879 -0.00474 1.88414 A10 1.88742 0.00091 0.00030 0.00498 0.00522 1.89264 A11 2.25536 -0.00699 0.01161 -0.02918 -0.01780 2.23756 A12 1.89725 0.00124 -0.00058 0.00643 0.00586 1.90311 A13 1.74711 -0.01039 -0.05037 -0.02392 -0.07291 1.67420 A14 1.51465 -0.00508 0.02374 -0.01666 0.00571 1.52035 D1 -1.88850 -0.00379 -0.00398 -0.01300 -0.01684 -1.90534 D2 1.88525 0.00385 0.00454 0.01325 0.01764 1.90288 D3 0.00124 -0.00012 0.00077 -0.00045 0.00030 0.00155 D4 -0.00110 0.00011 -0.00069 0.00039 -0.00033 -0.00143 D5 1.87994 0.00416 -0.00828 0.01587 0.00772 1.88766 D6 -1.87883 -0.00417 0.00743 -0.01582 -0.00855 -1.88738 D7 1.88253 0.00355 0.00343 0.01238 0.01569 1.89822 D8 -0.00124 0.00012 -0.00077 0.00045 -0.00030 -0.00154 D9 -1.89573 -0.00376 -0.00404 -0.01334 -0.01720 -1.91293 D10 0.00110 -0.00011 0.00069 -0.00039 0.00033 0.00143 D11 -1.87520 -0.00395 0.00783 -0.01533 -0.00761 -1.88281 D12 1.88714 0.00417 -0.00891 0.01600 0.00723 1.89438 Item Value Threshold Converged? Maximum Force 0.010392 0.000450 NO RMS Force 0.004269 0.000300 NO Maximum Displacement 0.092896 0.001800 NO RMS Displacement 0.033238 0.001200 NO Predicted change in Energy=-1.761225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.021758 3.354773 -0.005185 2 13 0 1.429963 0.900840 -0.001346 3 17 0 1.309765 3.233606 0.000324 4 17 0 -1.620625 4.044661 -1.893408 5 17 0 -1.624914 4.037219 1.884714 6 17 0 2.109928 0.304193 -1.895513 7 35 0 -1.089038 0.841174 -0.003573 8 35 0 2.184571 0.237666 2.034107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468823 0.000000 3 Cl 2.334676 2.335861 0.000000 4 Cl 2.097611 4.771749 3.582069 0.000000 5 Cl 2.097915 4.767218 3.578975 3.778131 0.000000 6 Cl 4.763070 2.099098 3.579933 5.282815 6.494201 7 Br 2.514500 2.519709 3.387920 3.757179 3.750666 8 Br 4.914836 2.269869 3.725213 6.663190 5.382481 6 7 8 6 Cl 0.000000 7 Br 3.755153 0.000000 8 Br 3.930892 3.902933 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 2.032606 -0.282081 -0.239621 2 13 0 -1.328595 0.573465 -0.183887 3 17 0 0.307656 0.069931 -1.773032 4 17 0 3.379244 1.316531 -0.415626 5 17 0 2.445595 -2.338761 -0.212109 6 17 0 -1.737577 2.627387 -0.326533 7 35 0 0.407352 0.229149 1.609676 8 35 0 -2.803516 -1.150991 -0.127685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366940 0.2748449 0.2381393 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 786.7645028544 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000715 0.000233 0.001552 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) = -2352.40868769 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 0.008281069 -0.007422477 0.000182495 2 13 -0.008075421 0.008764822 -0.002573813 3 17 -0.001092520 -0.000840162 -0.000154892 4 17 -0.001457789 0.001203633 0.003727930 5 17 -0.001486415 0.001303070 -0.003780174 6 17 0.001174931 -0.001421611 0.003540353 7 35 0.000533457 0.000639432 -0.000172781 8 35 0.002122690 -0.002226708 -0.000769117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764822 RMS 0.003745375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006412774 RMS 0.002989587 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 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= 2.1522D+00 5.8751D-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 0.09065 0.10429 0.10769 0.16435 Eigenvalues --- 0.16911 0.17088 0.17105 0.18115 0.18164 Eigenvalues --- 0.18227 0.18540 0.20717 0.20901 0.23520 Eigenvalues --- 0.29608 1.26770 2.72833 RFO step: Lambda=-1.15585804D-03 EMin= 4.51768147D-02 Quartic linear search produced a step of 0.53231. Iteration 1 RMS(Cart)= 0.02390587 RMS(Int)= 0.00048888 Iteration 2 RMS(Cart)= 0.00037830 RMS(Int)= 0.00029745 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41190 -0.00343 0.03033 -0.02193 0.00859 4.42049 R2 3.96391 -0.00254 -0.00001 -0.00355 -0.00357 3.96034 R3 3.96449 -0.00255 0.00003 -0.00381 -0.00378 3.96071 R4 4.75172 -0.00260 -0.05583 0.00742 -0.04858 4.70313 R5 4.41414 -0.00321 0.03040 -0.02194 0.00864 4.42278 R6 3.96672 -0.00241 -0.00005 -0.00365 -0.00371 3.96301 R7 4.76156 -0.00251 -0.05520 0.00708 -0.04830 4.71326 R8 4.28943 0.00067 0.00752 -0.00679 0.00073 4.29016 A1 1.88001 0.00169 -0.00193 0.00978 0.00746 1.88747 A2 1.87745 0.00190 -0.00174 0.01050 0.00835 1.88580 A3 1.54563 0.00430 0.01798 0.01219 0.03001 1.57564 A4 2.24190 -0.00641 -0.01049 -0.02961 -0.04019 2.20171 A5 1.89833 0.00105 0.00323 0.00557 0.00852 1.90685 A6 1.89327 0.00134 0.00338 0.00677 0.00985 1.90311 A7 1.87672 0.00162 -0.00177 0.00971 0.00758 1.88430 A8 1.54300 0.00423 0.01780 0.01223 0.02986 1.57286 A9 1.88414 0.00190 -0.00252 0.01046 0.00755 1.89169 A10 1.89264 0.00098 0.00278 0.00573 0.00823 1.90087 A11 2.23756 -0.00622 -0.00947 -0.02945 -0.03901 2.19855 A12 1.90311 0.00127 0.00312 0.00647 0.00932 1.91242 A13 1.67420 -0.00437 -0.03881 -0.00650 -0.04432 1.62988 A14 1.52035 -0.00416 0.00304 -0.01792 -0.01555 1.50480 D1 -1.90534 -0.00278 -0.00896 -0.01114 -0.02028 -1.92562 D2 1.90288 0.00286 0.00939 0.01153 0.02111 1.92399 D3 0.00155 -0.00011 0.00016 -0.00042 -0.00027 0.00127 D4 -0.00143 0.00010 -0.00017 0.00040 0.00023 -0.00119 D5 1.88766 0.00349 0.00411 0.01550 0.01989 1.90755 D6 -1.88738 -0.00350 -0.00455 -0.01544 -0.02030 -1.90768 D7 1.89822 0.00264 0.00835 0.01118 0.01971 1.91792 D8 -0.00154 0.00011 -0.00016 0.00042 0.00027 -0.00127 D9 -1.91293 -0.00281 -0.00916 -0.01137 -0.02069 -1.93362 D10 0.00143 -0.00010 0.00017 -0.00040 -0.00023 0.00119 D11 -1.88281 -0.00334 -0.00405 -0.01529 -0.01961 -1.90241 D12 1.89438 0.00352 0.00385 0.01560 0.01974 1.91412 Item Value Threshold Converged? Maximum Force 0.006413 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.050529 0.001800 NO RMS Displacement 0.023971 0.001200 NO Predicted change in Energy=-9.432604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.002175 3.329748 -0.005123 2 13 0 1.404837 0.920923 -0.000798 3 17 0 1.336011 3.260344 0.000595 4 17 0 -1.629374 4.041953 -1.873663 5 17 0 -1.635395 4.036756 1.863576 6 17 0 2.106850 0.295667 -1.875421 7 35 0 -1.088075 0.842440 -0.003831 8 35 0 2.185212 0.226302 2.014783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405313 0.000000 3 Cl 2.339223 2.340434 0.000000 4 Cl 2.095724 4.738658 3.594059 0.000000 5 Cl 2.095915 4.735749 3.592042 3.737247 0.000000 6 Cl 4.729662 2.097136 3.592067 5.290938 6.479217 7 Br 2.488791 2.494149 3.423810 3.745151 3.740377 8 Br 4.885778 2.270254 3.739453 6.650584 5.398098 6 7 8 6 Cl 0.000000 7 Br 3.742908 0.000000 8 Br 3.891612 3.894719 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 2.003845 -0.267483 -0.234498 2 13 0 -1.299854 0.556545 -0.182449 3 17 0 0.307647 0.064497 -1.810780 4 17 0 3.373180 1.309570 -0.407368 5 17 0 2.469098 -2.310847 -0.201857 6 17 0 -1.757685 2.598344 -0.321830 7 35 0 0.406212 0.230991 1.607559 8 35 0 -2.801068 -1.145402 -0.120945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416913 0.2745146 0.2396580 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 788.2276533115 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000792 -0.000019 -0.001757 Ang= 0.22 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) = -2352.41000877 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 0.007426880 -0.002503453 0.000130860 2 13 -0.003146000 0.007833885 -0.001890980 3 17 -0.004141168 -0.003904458 -0.000139047 4 17 -0.001026595 0.000779232 0.002360202 5 17 -0.001039145 0.000845654 -0.002399102 6 17 0.000774617 -0.001006227 0.002247197 7 35 -0.000396875 -0.000360216 -0.000136714 8 35 0.001548285 -0.001684418 -0.000172417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833885 RMS 0.002855653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563967 RMS 0.001963041 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= -1.32D-03 DEPred=-9.43D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1522D+00 3.7753D-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 --- 0.04650 0.08026 0.10310 0.10779 0.15667 Eigenvalues --- 0.16645 0.17088 0.17098 0.18374 0.18417 Eigenvalues --- 0.18455 0.18918 0.19984 0.20466 0.20748 Eigenvalues --- 0.28921 1.26352 2.71794 RFO step: Lambda=-6.27046675D-04 EMin= 4.64960595D-02 Quartic linear search produced a step of 0.75509. Iteration 1 RMS(Cart)= 0.02409623 RMS(Int)= 0.00052333 Iteration 2 RMS(Cart)= 0.00041550 RMS(Int)= 0.00028819 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42049 -0.00456 0.00649 -0.03126 -0.02471 4.39578 R2 3.96034 -0.00153 -0.00269 -0.00146 -0.00415 3.95619 R3 3.96071 -0.00154 -0.00285 -0.00157 -0.00442 3.95629 R4 4.70313 -0.00041 -0.03668 0.01009 -0.02665 4.67648 R5 4.42278 -0.00435 0.00653 -0.03125 -0.02467 4.39811 R6 3.96301 -0.00145 -0.00280 -0.00146 -0.00425 3.95876 R7 4.71326 -0.00039 -0.03647 0.00966 -0.02687 4.68639 R8 4.29016 0.00089 0.00055 0.00971 0.01025 4.30041 A1 1.88747 0.00143 0.00563 0.00860 0.01383 1.90130 A2 1.88580 0.00157 0.00630 0.00906 0.01493 1.90072 A3 1.57564 0.00114 0.02266 -0.00276 0.01964 1.59528 A4 2.20171 -0.00427 -0.03035 -0.01848 -0.04883 2.15288 A5 1.90685 0.00085 0.00643 0.00404 0.01004 1.91689 A6 1.90311 0.00106 0.00744 0.00491 0.01189 1.91500 A7 1.88430 0.00138 0.00572 0.00829 0.01362 1.89792 A8 1.57286 0.00108 0.02255 -0.00268 0.01961 1.59247 A9 1.89169 0.00164 0.00570 0.00968 0.01495 1.90664 A10 1.90087 0.00081 0.00622 0.00412 0.00991 1.91078 A11 2.19855 -0.00421 -0.02945 -0.01885 -0.04832 2.15024 A12 1.91242 0.00106 0.00704 0.00501 0.01159 1.92402 A13 1.62988 -0.00026 -0.03346 0.01201 -0.02094 1.60894 A14 1.50480 -0.00196 -0.01174 -0.00657 -0.01831 1.48649 D1 -1.92562 -0.00157 -0.01531 -0.00488 -0.02054 -1.94616 D2 1.92399 0.00163 0.01594 0.00490 0.02121 1.94520 D3 0.00127 -0.00009 -0.00021 -0.00047 -0.00070 0.00057 D4 -0.00119 0.00008 0.00018 0.00045 0.00065 -0.00054 D5 1.90755 0.00215 0.01502 0.00912 0.02445 1.93201 D6 -1.90768 -0.00214 -0.01533 -0.00880 -0.02448 -1.93216 D7 1.91792 0.00149 0.01488 0.00489 0.02012 1.93804 D8 -0.00127 0.00009 0.00021 0.00047 0.00070 -0.00057 D9 -1.93362 -0.00163 -0.01562 -0.00513 -0.02111 -1.95473 D10 0.00119 -0.00008 -0.00018 -0.00045 -0.00065 0.00054 D11 -1.90241 -0.00204 -0.01480 -0.00879 -0.02390 -1.92631 D12 1.91412 0.00221 0.01491 0.00953 0.02476 1.93888 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.050885 0.001800 NO RMS Displacement 0.024226 0.001200 NO Predicted change in Energy=-6.301874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.982951 3.312928 -0.005409 2 13 0 1.387002 0.941455 -0.000379 3 17 0 1.342761 3.268413 0.000058 4 17 0 -1.643987 4.052197 -1.849146 5 17 0 -1.651572 4.049701 1.836648 6 17 0 2.116305 0.282409 -1.850330 7 35 0 -1.090874 0.840594 -0.004817 8 35 0 2.201208 0.206434 1.993495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.352699 0.000000 3 Cl 2.326145 2.327379 0.000000 4 Cl 2.093526 4.720334 3.599241 0.000000 5 Cl 2.093577 4.718983 3.598542 3.685803 0.000000 6 Cl 4.710963 2.094885 3.597017 5.324576 6.479445 7 Br 2.474689 2.479932 3.437573 3.744580 3.742158 8 Br 4.876966 2.275680 3.753190 6.658927 5.444191 6 7 8 6 Cl 0.000000 7 Br 3.742123 0.000000 8 Br 3.845513 3.902975 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 1.983071 -0.250404 -0.235809 2 13 0 -1.275585 0.536588 -0.186883 3 17 0 0.309980 0.058379 -1.822117 4 17 0 3.377034 1.302083 -0.407578 5 17 0 2.514317 -2.275059 -0.195625 6 17 0 -1.795899 2.561097 -0.325386 7 35 0 0.407586 0.236335 1.609459 8 35 0 -2.810148 -1.142360 -0.116403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490092 0.2722007 0.2397230 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 789.9748548807 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. 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= 0.999995 0.001391 -0.000092 -0.002753 Ang= 0.35 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) = -2352.41081777 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 0.004137894 0.000782169 0.000058168 2 13 0.000634371 0.004082649 -0.000112633 3 17 -0.003948127 -0.003817048 -0.000061553 4 17 -0.000444023 0.000332872 0.000696492 5 17 -0.000442051 0.000358513 -0.000719224 6 17 0.000355830 -0.000449277 0.000712964 7 35 -0.000708876 -0.000780596 -0.000049267 8 35 0.000414984 -0.000509281 -0.000524948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137894 RMS 0.001698949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003335804 RMS 0.001071915 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= -8.09D-04 DEPred=-6.30D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1522D+00 3.6098D-01 Trust test= 1.28D+00 RLast= 1.20D-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 --- 0.04804 0.06169 0.10268 0.10781 0.13421 Eigenvalues --- 0.16406 0.17088 0.17098 0.18562 0.18612 Eigenvalues --- 0.18639 0.18759 0.19230 0.20236 0.20605 Eigenvalues --- 0.29304 1.25912 2.71024 RFO step: Lambda=-2.70364132D-04 EMin= 4.80435156D-02 Quartic linear search produced a step of 0.42935. Iteration 1 RMS(Cart)= 0.01613528 RMS(Int)= 0.00015264 Iteration 2 RMS(Cart)= 0.00014795 RMS(Int)= 0.00008721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39578 -0.00334 -0.01061 -0.02367 -0.03428 4.36150 R2 3.95619 -0.00036 -0.00178 0.00031 -0.00147 3.95472 R3 3.95629 -0.00037 -0.00190 0.00024 -0.00166 3.95463 R4 4.67648 0.00088 -0.01144 0.02032 0.00887 4.68536 R5 4.39811 -0.00321 -0.01059 -0.02368 -0.03427 4.36384 R6 3.95876 -0.00036 -0.00183 0.00016 -0.00167 3.95709 R7 4.68639 0.00080 -0.01153 0.01989 0.00835 4.69474 R8 4.30041 -0.00015 0.00440 -0.00417 0.00024 4.30065 A1 1.90130 0.00077 0.00594 0.00437 0.01020 1.91150 A2 1.90072 0.00081 0.00641 0.00446 0.01075 1.91148 A3 1.59528 -0.00080 0.00843 -0.00705 0.00130 1.59658 A4 2.15288 -0.00158 -0.02097 -0.00483 -0.02579 2.12709 A5 1.91689 0.00049 0.00431 0.00116 0.00533 1.92222 A6 1.91500 0.00058 0.00510 0.00149 0.00644 1.92144 A7 1.89792 0.00076 0.00585 0.00428 0.01002 1.90795 A8 1.59247 -0.00081 0.00842 -0.00694 0.00140 1.59387 A9 1.90664 0.00089 0.00642 0.00505 0.01135 1.91799 A10 1.91078 0.00051 0.00425 0.00151 0.00563 1.91641 A11 2.15024 -0.00166 -0.02075 -0.00562 -0.02636 2.12388 A12 1.92402 0.00060 0.00498 0.00160 0.00642 1.93044 A13 1.60894 0.00176 -0.00899 0.01686 0.00798 1.61692 A14 1.48649 -0.00014 -0.00786 -0.00287 -0.01068 1.47582 D1 -1.94616 -0.00038 -0.00882 0.00050 -0.00844 -1.95460 D2 1.94520 0.00041 0.00911 -0.00057 0.00866 1.95385 D3 0.00057 -0.00003 -0.00030 -0.00022 -0.00053 0.00005 D4 -0.00054 0.00003 0.00028 0.00021 0.00050 -0.00004 D5 1.93201 0.00062 0.01050 0.00231 0.01289 1.94490 D6 -1.93216 -0.00062 -0.01051 -0.00206 -0.01266 -1.94482 D7 1.93804 0.00040 0.00864 -0.00009 0.00867 1.94671 D8 -0.00057 0.00003 0.00030 0.00022 0.00053 -0.00005 D9 -1.95473 -0.00044 -0.00907 0.00035 -0.00885 -1.96358 D10 0.00054 -0.00003 -0.00028 -0.00021 -0.00050 0.00004 D11 -1.92631 -0.00062 -0.01026 -0.00235 -0.01270 -1.93901 D12 1.93888 0.00069 0.01063 0.00271 0.01343 1.95232 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.030224 0.001800 NO RMS Displacement 0.016140 0.001200 NO Predicted change in Energy=-2.193321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.975418 3.311660 -0.005414 2 13 0 1.385077 0.949665 0.000529 3 17 0 1.331963 3.258297 -0.000050 4 17 0 -1.653202 4.065860 -1.836094 5 17 0 -1.661657 4.065201 1.822328 6 17 0 2.130558 0.273479 -1.835740 7 35 0 -1.096631 0.835242 -0.005092 8 35 0 2.217202 0.194728 1.979651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339311 0.000000 3 Cl 2.308004 2.309243 0.000000 4 Cl 2.092748 4.723875 3.596447 0.000000 5 Cl 2.092699 4.723146 3.596376 3.658432 0.000000 6 Cl 4.714629 2.094004 3.593974 5.357145 6.491496 7 Br 2.479383 2.484351 3.430640 3.754895 3.753845 8 Br 4.883500 2.275804 3.753440 6.672750 5.481866 6 7 8 6 Cl 0.000000 7 Br 3.752546 0.000000 8 Br 3.817187 3.915476 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 1.979924 -0.240278 -0.241099 2 13 0 -1.270422 0.523864 -0.192785 3 17 0 0.311449 0.054484 -1.808324 4 17 0 3.383580 1.302098 -0.415520 5 17 0 2.549929 -2.253366 -0.196817 6 17 0 -1.828622 2.537140 -0.334158 7 35 0 0.409149 0.241166 1.615839 8 35 0 -2.817756 -1.143242 -0.116628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534693 0.2699820 0.2389358 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 790.8722157284 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-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 0.001059 -0.000103 -0.002292 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) = -2352.41107884 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 0.000839678 0.000565342 -0.000001954 2 13 0.000505190 0.000747147 0.000140232 3 17 -0.001510351 -0.001401263 -0.000019940 4 17 -0.000069922 0.000071732 -0.000072722 5 17 -0.000064624 0.000078037 0.000072350 6 17 0.000099309 -0.000084577 -0.000048869 7 35 0.000139015 0.000086673 -0.000008485 8 35 0.000061706 -0.000063092 -0.000060612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510351 RMS 0.000507916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151266 RMS 0.000399673 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= -2.61D-04 DEPred=-2.19D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 2.1522D+00 2.2466D-01 Trust test= 1.19D+00 RLast= 7.49D-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 --- 0.04361 0.06153 0.10068 0.10757 0.10857 Eigenvalues --- 0.16329 0.17088 0.17098 0.18589 0.18642 Eigenvalues --- 0.18654 0.18688 0.19246 0.20162 0.20565 Eigenvalues --- 0.29311 1.25724 2.70941 RFO step: Lambda=-3.16388383D-05 EMin= 4.36126831D-02 Quartic linear search produced a step of 0.24036. Iteration 1 RMS(Cart)= 0.00541260 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36150 -0.00102 -0.00824 -0.00491 -0.01314 4.34835 R2 3.95472 0.00011 -0.00035 0.00102 0.00066 3.95538 R3 3.95463 0.00011 -0.00040 0.00105 0.00065 3.95528 R4 4.68536 0.00022 0.00213 0.00078 0.00291 4.68826 R5 4.36384 -0.00091 -0.00824 -0.00489 -0.01312 4.35072 R6 3.95709 0.00011 -0.00040 0.00105 0.00065 3.95775 R7 4.69474 0.00017 0.00201 0.00070 0.00270 4.69744 R8 4.30065 -0.00001 0.00006 0.00081 0.00087 4.30151 A1 1.91150 0.00019 0.00245 -0.00008 0.00237 1.91387 A2 1.91148 0.00019 0.00258 -0.00019 0.00238 1.91386 A3 1.59658 -0.00083 0.00031 -0.00607 -0.00576 1.59082 A4 2.12709 -0.00011 -0.00620 0.00401 -0.00219 2.12491 A5 1.92222 0.00018 0.00128 -0.00018 0.00110 1.92332 A6 1.92144 0.00020 0.00155 -0.00026 0.00128 1.92272 A7 1.90795 0.00020 0.00241 -0.00012 0.00229 1.91023 A8 1.59387 -0.00084 0.00034 -0.00604 -0.00571 1.58816 A9 1.91799 0.00026 0.00273 0.00017 0.00290 1.92089 A10 1.91641 0.00021 0.00135 -0.00007 0.00128 1.91769 A11 2.12388 -0.00021 -0.00634 0.00350 -0.00284 2.12104 A12 1.93044 0.00023 0.00154 -0.00006 0.00148 1.93192 A13 1.61692 0.00115 0.00192 0.00773 0.00967 1.62660 A14 1.47582 0.00052 -0.00257 0.00438 0.00179 1.47761 D1 -1.95460 0.00009 -0.00203 0.00259 0.00056 -1.95404 D2 1.95385 -0.00009 0.00208 -0.00270 -0.00062 1.95324 D3 0.00005 -0.00001 -0.00013 0.00000 -0.00013 -0.00008 D4 -0.00004 0.00001 0.00012 0.00000 0.00012 0.00008 D5 1.94490 -0.00009 0.00310 -0.00257 0.00053 1.94543 D6 -1.94482 0.00010 -0.00304 0.00270 -0.00035 -1.94517 D7 1.94671 -0.00006 0.00208 -0.00242 -0.00034 1.94637 D8 -0.00005 0.00001 0.00013 0.00000 0.00013 0.00008 D9 -1.96358 0.00005 -0.00213 0.00246 0.00033 -1.96326 D10 0.00004 -0.00001 -0.00012 0.00000 -0.00012 -0.00008 D11 -1.93901 0.00008 -0.00305 0.00252 -0.00054 -1.93955 D12 1.95232 -0.00004 0.00323 -0.00233 0.00091 1.95323 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.015686 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-2.645221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.976482 3.314610 -0.005468 2 13 0 1.387727 0.948853 0.000777 3 17 0 1.323663 3.250262 -0.000128 4 17 0 -1.655443 4.070480 -1.835423 5 17 0 -1.663906 4.070193 1.821382 6 17 0 2.135493 0.271347 -1.834471 7 35 0 -1.095506 0.836546 -0.005134 8 35 0 2.222345 0.191839 1.978583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344597 0.000000 3 Cl 2.301050 2.302301 0.000000 4 Cl 2.093099 4.730441 3.593903 0.000000 5 Cl 2.093045 4.729676 3.593849 3.656815 0.000000 6 Cl 4.721344 2.094350 3.591354 5.366993 6.498609 7 Br 2.480921 2.485779 3.417372 3.757901 3.757088 8 Br 4.890874 2.276263 3.751917 6.680400 5.492658 6 7 8 6 Cl 0.000000 7 Br 3.755700 0.000000 8 Br 3.814871 3.919045 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 1.983493 -0.239008 -0.242299 2 13 0 -1.272906 0.522460 -0.193659 3 17 0 0.312372 0.055223 -1.796524 4 17 0 3.387217 1.303734 -0.417145 5 17 0 2.558136 -2.251152 -0.198735 6 17 0 -1.836073 2.534673 -0.335588 7 35 0 0.409650 0.241294 1.614392 8 35 0 -2.821243 -1.144351 -0.117726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547986 0.2694449 0.2383779 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 790.9998383196 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000002 -0.000439 Ang= -0.05 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) = -2352.41110616 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 -0.000142905 0.000167814 -0.000009551 2 13 0.000129468 -0.000239176 0.000128350 3 17 -0.000022281 0.000071154 -0.000004724 4 17 0.000006469 0.000021237 0.000002006 5 17 0.000012466 0.000023544 -0.000000521 6 17 0.000042577 -0.000005079 0.000012018 7 35 -0.000020059 -0.000068559 0.000001109 8 35 -0.000005735 0.000029064 -0.000128687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239176 RMS 0.000084269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161781 RMS 0.000075857 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= -2.73D-05 DEPred=-2.65D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.1522D+00 7.1745D-02 Trust test= 1.03D+00 RLast= 2.39D-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 --- 0.04773 0.05931 0.10152 0.10408 0.10776 Eigenvalues --- 0.16355 0.17088 0.17098 0.18496 0.18556 Eigenvalues --- 0.18616 0.18646 0.19136 0.20188 0.20583 Eigenvalues --- 0.28713 1.25752 2.71080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.49997567D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04311 -0.04311 Iteration 1 RMS(Cart)= 0.00082781 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34835 0.00005 -0.00057 0.00075 0.00018 4.34854 R2 3.95538 0.00000 0.00003 -0.00013 -0.00010 3.95528 R3 3.95528 0.00000 0.00003 -0.00012 -0.00010 3.95519 R4 4.68826 0.00014 0.00013 0.00189 0.00202 4.69028 R5 4.35072 0.00014 -0.00057 0.00078 0.00021 4.35093 R6 3.95775 0.00001 0.00003 -0.00009 -0.00006 3.95768 R7 4.69744 0.00009 0.00012 0.00186 0.00197 4.69942 R8 4.30151 -0.00012 0.00004 -0.00119 -0.00115 4.30036 A1 1.91387 0.00001 0.00010 -0.00022 -0.00012 1.91375 A2 1.91386 0.00000 0.00010 -0.00028 -0.00018 1.91368 A3 1.59082 -0.00015 -0.00025 -0.00051 -0.00076 1.59007 A4 2.12491 -0.00002 -0.00009 0.00051 0.00042 2.12532 A5 1.92332 0.00006 0.00005 0.00011 0.00016 1.92347 A6 1.92272 0.00007 0.00006 0.00010 0.00015 1.92288 A7 1.91023 0.00001 0.00010 -0.00023 -0.00013 1.91011 A8 1.58816 -0.00015 -0.00025 -0.00050 -0.00075 1.58741 A9 1.92089 0.00004 0.00012 -0.00009 0.00004 1.92092 A10 1.91769 0.00008 0.00006 0.00019 0.00024 1.91793 A11 2.12104 -0.00008 -0.00012 0.00023 0.00011 2.12114 A12 1.93192 0.00009 0.00006 0.00020 0.00026 1.93218 A13 1.62660 0.00016 0.00042 0.00076 0.00118 1.62778 A14 1.47761 0.00014 0.00008 0.00025 0.00032 1.47793 D1 -1.95404 -0.00001 0.00002 0.00012 0.00015 -1.95390 D2 1.95324 0.00001 -0.00003 -0.00014 -0.00016 1.95307 D3 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00008 D4 0.00008 0.00000 0.00001 0.00000 0.00000 0.00008 D5 1.94543 -0.00004 0.00002 -0.00043 -0.00041 1.94503 D6 -1.94517 0.00005 -0.00001 0.00049 0.00048 -1.94469 D7 1.94637 0.00003 -0.00001 -0.00003 -0.00005 1.94633 D8 0.00008 0.00000 0.00001 0.00000 0.00000 0.00008 D9 -1.96326 -0.00004 0.00001 0.00000 0.00002 -1.96324 D10 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00008 D11 -1.93955 0.00003 -0.00002 0.00042 0.00039 -1.93915 D12 1.95323 -0.00001 0.00004 -0.00027 -0.00023 1.95300 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001804 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-5.957069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.977315 3.315259 -0.005470 2 13 0 1.388308 0.948060 0.000921 3 17 0 1.322887 3.249545 -0.000064 4 17 0 -1.655529 4.071211 -1.835605 5 17 0 -1.663974 4.071024 1.821534 6 17 0 2.136448 0.271193 -1.834371 7 35 0 -1.095987 0.836108 -0.005062 8 35 0 2.223054 0.191731 1.978234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346616 0.000000 3 Cl 2.301147 2.302415 0.000000 4 Cl 2.093044 4.732002 3.593787 0.000000 5 Cl 2.092994 4.731169 3.593659 3.657148 0.000000 6 Cl 4.723001 2.094316 3.591260 5.368355 6.499813 7 Br 2.481989 2.486824 3.416966 3.758972 3.758156 8 Br 4.892225 2.275654 3.751559 6.681253 5.493857 6 7 8 6 Cl 0.000000 7 Br 3.756879 0.000000 8 Br 3.814416 3.919786 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 1.984612 -0.238860 -0.242268 2 13 0 -1.273953 0.522203 -0.193486 3 17 0 0.312389 0.055103 -1.795501 4 17 0 3.387550 1.304436 -0.417872 5 17 0 2.559254 -2.250963 -0.199242 6 17 0 -1.837404 2.534242 -0.336252 7 35 0 0.409749 0.241409 1.614993 8 35 0 -2.821434 -1.144591 -0.117977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547578 0.2693294 0.2382958 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 790.9199315924 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 0.000019 -0.000007 -0.000095 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) = -2352.41110687 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 -0.000076824 0.000004204 -0.000008577 2 13 -0.000064755 -0.000142051 0.000008149 3 17 0.000007391 0.000101993 -0.000005188 4 17 -0.000008663 0.000020842 0.000002695 5 17 -0.000003753 0.000023006 -0.000001227 6 17 0.000034447 -0.000014092 0.000006364 7 35 0.000071871 0.000031435 -0.000000382 8 35 0.000040286 -0.000025337 -0.000001835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142051 RMS 0.000046469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135421 RMS 0.000045257 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= -7.06D-07 DEPred=-5.96D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.62D-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 --- 0.05688 0.06345 0.09902 0.10748 0.10985 Eigenvalues --- 0.15167 0.16444 0.17088 0.17102 0.18550 Eigenvalues --- 0.18612 0.18652 0.19034 0.20202 0.20467 Eigenvalues --- 0.23315 1.25695 2.70788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.63538606D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20892 -0.19978 -0.00915 Iteration 1 RMS(Cart)= 0.00065287 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34854 0.00005 -0.00008 0.00048 0.00039 4.34893 R2 3.95528 0.00001 -0.00002 0.00000 -0.00002 3.95526 R3 3.95519 0.00001 -0.00001 0.00000 -0.00001 3.95517 R4 4.69028 0.00001 0.00045 -0.00044 0.00001 4.69029 R5 4.35093 0.00014 -0.00008 0.00052 0.00044 4.35138 R6 3.95768 0.00001 -0.00001 0.00003 0.00002 3.95770 R7 4.69942 -0.00003 0.00044 -0.00047 -0.00003 4.69938 R8 4.30036 0.00002 -0.00023 0.00024 0.00000 4.30037 A1 1.91375 0.00001 0.00000 0.00001 0.00001 1.91376 A2 1.91368 0.00001 -0.00002 -0.00004 -0.00006 1.91362 A3 1.59007 -0.00008 -0.00021 -0.00037 -0.00058 1.58949 A4 2.12532 -0.00004 0.00007 -0.00016 -0.00010 2.12523 A5 1.92347 0.00004 0.00004 0.00025 0.00029 1.92377 A6 1.92288 0.00004 0.00004 0.00026 0.00030 1.92318 A7 1.91011 0.00001 -0.00001 -0.00002 -0.00002 1.91008 A8 1.58741 -0.00008 -0.00021 -0.00037 -0.00058 1.58683 A9 1.92092 0.00004 0.00003 0.00015 0.00018 1.92111 A10 1.91793 0.00005 0.00006 0.00030 0.00037 1.91829 A11 2.12114 -0.00008 0.00000 -0.00041 -0.00041 2.12073 A12 1.93218 0.00006 0.00007 0.00037 0.00044 1.93262 A13 1.62778 0.00006 0.00034 0.00019 0.00052 1.62830 A14 1.47793 0.00010 0.00008 0.00055 0.00063 1.47856 D1 -1.95390 -0.00002 0.00004 -0.00013 -0.00009 -1.95399 D2 1.95307 0.00002 -0.00004 0.00012 0.00008 1.95316 D3 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00009 D4 0.00008 0.00000 0.00000 0.00000 0.00001 0.00008 D5 1.94503 -0.00001 -0.00008 -0.00009 -0.00017 1.94486 D6 -1.94469 0.00002 0.00010 0.00015 0.00025 -1.94444 D7 1.94633 0.00003 -0.00001 0.00018 0.00017 1.94650 D8 0.00008 0.00000 0.00000 0.00000 0.00001 0.00009 D9 -1.96324 -0.00003 0.00001 -0.00027 -0.00026 -1.96351 D10 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00008 D11 -1.93915 0.00001 0.00008 0.00011 0.00019 -1.93896 D12 1.95300 0.00001 -0.00004 0.00007 0.00003 1.95302 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-2.035457D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 2.093 -DE/DX = 0.0 ! ! R3 R(1,5) 2.093 -DE/DX = 0.0 ! ! R4 R(1,7) 2.482 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3024 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.0943 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4868 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.6496 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.6456 -DE/DX = 0.0 ! ! A3 A(3,1,7) 91.1041 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 121.7721 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.2069 -DE/DX = 0.0 ! ! A6 A(5,1,7) 110.1726 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.4411 -DE/DX = 0.0 ! ! A8 A(3,2,7) 90.9519 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 110.0608 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8892 -DE/DX = 0.0001 ! ! A11 A(6,2,8) 121.5326 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 110.7059 -DE/DX = 0.0001 ! ! A13 A(1,3,2) 93.2647 -DE/DX = 0.0001 ! ! A14 A(1,7,2) 84.6793 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) -111.95 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.9028 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -0.0049 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 0.0045 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) 111.4418 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) -111.4227 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 111.5163 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 0.0048 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4855 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -0.0045 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) -111.1053 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) 111.8984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.977315 3.315259 -0.005470 2 13 0 1.388308 0.948060 0.000921 3 17 0 1.322887 3.249545 -0.000064 4 17 0 -1.655529 4.071211 -1.835605 5 17 0 -1.663974 4.071024 1.821534 6 17 0 2.136448 0.271193 -1.834371 7 35 0 -1.095987 0.836108 -0.005062 8 35 0 2.223054 0.191731 1.978234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346616 0.000000 3 Cl 2.301147 2.302415 0.000000 4 Cl 2.093044 4.732002 3.593787 0.000000 5 Cl 2.092994 4.731169 3.593659 3.657148 0.000000 6 Cl 4.723001 2.094316 3.591260 5.368355 6.499813 7 Br 2.481989 2.486824 3.416966 3.758972 3.758156 8 Br 4.892225 2.275654 3.751559 6.681253 5.493857 6 7 8 6 Cl 0.000000 7 Br 3.756879 0.000000 8 Br 3.814416 3.919786 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 1.984612 -0.238860 -0.242268 2 13 0 -1.273953 0.522203 -0.193486 3 17 0 0.312389 0.055103 -1.795501 4 17 0 3.387550 1.304436 -0.417872 5 17 0 2.559254 -2.250963 -0.199242 6 17 0 -1.837404 2.534242 -0.336252 7 35 0 0.409749 0.241409 1.614993 8 35 0 -2.821434 -1.144591 -0.117977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547578 0.2693294 0.2382958 ********************************************************************** 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 -- -101.59202-101.53749-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16106 -9.52770 -9.47125 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28582 -7.28474 -7.28137 -7.23089 -7.23047 Alpha occ. eigenvalues -- -7.23041 -7.22620 -7.22600 -7.22579 -7.22572 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25040 -4.24904 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80322 -2.80233 -2.80173 -2.80028 Alpha occ. eigenvalues -- -0.90114 -0.84316 -0.83837 -0.83122 -0.82854 Alpha occ. eigenvalues -- -0.77973 -0.50591 -0.49665 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42676 -0.40571 -0.39827 -0.39206 -0.38528 Alpha occ. eigenvalues -- -0.36602 -0.35884 -0.35619 -0.35051 -0.34866 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32219 -0.31885 Alpha virt. eigenvalues -- -0.06704 -0.05428 -0.03093 0.01306 0.01829 Alpha virt. eigenvalues -- 0.02910 0.02975 0.04934 0.08647 0.11691 Alpha virt. eigenvalues -- 0.13434 0.14712 0.15640 0.17574 0.18224 Alpha virt. eigenvalues -- 0.20607 0.29652 0.32481 0.33238 0.33569 Alpha virt. eigenvalues -- 0.33703 0.34489 0.36730 0.39390 0.39695 Alpha virt. eigenvalues -- 0.43034 0.43556 0.44022 0.46702 0.47129 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51704 0.53545 0.53896 Alpha virt. eigenvalues -- 0.56061 0.57060 0.58869 0.59648 0.60952 Alpha virt. eigenvalues -- 0.61453 0.62799 0.64020 0.64570 0.65281 Alpha virt. eigenvalues -- 0.66670 0.68810 0.74484 0.81033 0.82832 Alpha virt. eigenvalues -- 0.83895 0.85056 0.85181 0.85419 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87227 0.91801 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96251 0.97548 1.00922 1.05266 1.09490 Alpha virt. eigenvalues -- 1.23102 1.24794 1.27587 19.27225 19.58461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287761 -0.041215 0.196487 0.418357 0.417702 -0.004835 2 Al -0.041215 11.308722 0.191661 -0.004087 -0.004025 0.413488 3 Cl 0.196487 0.191661 16.896170 -0.018368 -0.018461 -0.018512 4 Cl 0.418357 -0.004087 -0.018368 16.823138 -0.017263 0.000043 5 Cl 0.417702 -0.004025 -0.018461 -0.017263 16.823020 -0.000002 6 Cl -0.004835 0.413488 -0.018512 0.000043 -0.000002 16.829506 7 Br 0.220448 0.216681 -0.048714 -0.017814 -0.017930 -0.017876 8 Br -0.002367 0.443705 -0.018388 -0.000002 0.000020 -0.017165 7 8 1 Al 0.220448 -0.002367 2 Al 0.216681 0.443705 3 Cl -0.048714 -0.018388 4 Cl -0.017814 -0.000002 5 Cl -0.017930 0.000020 6 Cl -0.017876 -0.017165 7 Br 6.802562 -0.017987 8 Br -0.017987 6.761959 Mulliken charges: 1 1 Al 0.507662 2 Al 0.475070 3 Cl -0.161875 4 Cl -0.184003 5 Cl -0.183061 6 Cl -0.184647 7 Br -0.119370 8 Br -0.149775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507662 2 Al 0.475070 3 Cl -0.161875 4 Cl -0.184003 5 Cl -0.183061 6 Cl -0.184647 7 Br -0.119370 8 Br -0.149775 Electronic spatial extent (au): = 3151.0169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1125 Y= 0.0660 Z= -0.0482 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2140 YY= -114.3372 ZZ= -103.5501 XY= 0.2062 XZ= 0.3056 YZ= 0.5634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8469 YY= -2.9701 ZZ= 7.8170 XY= 0.2062 XZ= 0.3056 YZ= 0.5634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3605 YYY= -34.6297 ZZZ= 48.6297 XYY= -30.2122 XXY= -11.2670 XXZ= 21.1813 XZZ= -26.3835 YZZ= -10.2244 YYZ= 19.2236 XYZ= -0.1684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3048.0547 YYYY= -1301.3042 ZZZZ= -635.8668 XXXY= 117.4496 XXXZ= 41.7652 YYYX= 138.7791 YYYZ= 17.5328 ZZZX= 32.4436 ZZZY= 18.7343 XXYY= -733.5198 XXZZ= -582.9939 YYZZ= -327.5380 XXYZ= 8.2188 YYXZ= 10.7757 ZZXY= 33.8306 N-N= 7.909199315924D+02 E-N=-7.165894896039D+03 KE= 2.329887838106D+03 1\1\GINC-CX1-27-4-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2015\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid =ultrafine\\LL_isomer_3_OPT\\0,1\Al,-0.9773147253,3.3152587043,-0.0054 696702\Al,1.3883077794,0.9480601897,0.0009213712\Cl,1.3228869546,3.249 5453844,-0.0000636923\Cl,-1.6555290009,4.0712113843,-1.8356048826\Cl,- 1.663974096,4.0710240804,1.8215335873\Cl,2.1364476464,0.2711926391,-1. 8343710809\Br,-1.0959873697,0.8361082951,-0.005061547\Br,2.2230542916, 0.1917306926,1.9782340745\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352 .4111069\RMSD=2.971e-09\RMSF=4.647e-05\Dipole=-0.0148576,0.0379934,-0. 0364493\Quadrupole=1.1011227,1.137954,-2.2390767,4.7198257,-0.1354676, 0.1189301\PG=C01 [X(Al2Br2Cl4)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 19 minutes 4.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 17:32:31 2015.